Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10860. 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 17-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.77751 0.75707 -0.11756 C 0.69886 -0.65739 -0.13459 C 1.87554 -1.41642 -0.03313 C 3.11856 -0.79231 0.08116 C 3.19856 0.60359 0.10241 C 2.03627 1.3695 0.00737 H 1.81777 -2.50398 -0.04619 H 4.02376 -1.39231 0.15503 H 4.16689 1.09316 0.19344 H 2.09958 2.45702 0.02513 S -1.95857 -0.0226 0.07071 O -2.86849 0.02191 -1.02987 O -2.39409 -0.04141 1.42956 C -0.60187 -1.36283 -0.2461 H -0.76854 -1.78486 -1.24831 H -0.71415 -2.17446 0.48551 C -0.42687 1.58582 -0.20879 H -0.58583 2.30372 0.58409 H -0.66097 1.99718 -1.18221 Add virtual bond connecting atoms C14 and S11 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4054 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4648 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4039 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3956 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3984 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3952 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4287 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.9332 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1001 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0985 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0813 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0691 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.2293 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 119.696 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4968 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.6141 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.8871 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7072 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6386 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.654 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9085 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9832 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1082 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.954 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0645 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9816 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.862 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.2407 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8967 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 122.6532 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 110.0184 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 111.1668 calculate D2E/DX2 analytically ! ! A22 A(2,14,11) 105.8591 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 112.5581 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 113.0052 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 107.9939 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 109.3516 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 107.9274 calculate D2E/DX2 analytically ! ! A28 A(1,17,18) 116.7964 calculate D2E/DX2 analytically ! ! A29 A(1,17,19) 116.6705 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 112.0432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.299 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.1842 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -179.4418 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0414 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.5424 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7364 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 179.6986 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -0.5802 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 124.2653 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -99.3316 calculate D2E/DX2 analytically ! ! D11 D(6,1,17,18) -54.8722 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,19) 81.531 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.1357 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9876 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) -179.633 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,7) 0.5151 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) -12.9312 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) 104.8278 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) -132.5916 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,11) 166.555 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) -75.6859 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,16) 46.8946 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.3356 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -179.7521 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -179.8125 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) 0.0998 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0946 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.8814 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.9931 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.0308 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.348 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.9326 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6759 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0435 calculate D2E/DX2 analytically ! ! D35 D(12,11,14,2) 124.1825 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) 3.4134 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,16) -113.7863 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,2) -96.6288 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,15) 142.6021 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) 25.4024 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777511 0.757065 -0.117561 2 6 0 0.698857 -0.657385 -0.134590 3 6 0 1.875542 -1.416416 -0.033134 4 6 0 3.118556 -0.792312 0.081161 5 6 0 3.198557 0.603592 0.102414 6 6 0 2.036265 1.369503 0.007370 7 1 0 1.817772 -2.503977 -0.046188 8 1 0 4.023758 -1.392306 0.155033 9 1 0 4.166888 1.093162 0.193444 10 1 0 2.099581 2.457022 0.025130 11 16 0 -1.958573 -0.022604 0.070705 12 8 0 -2.868488 0.021905 -1.029865 13 8 0 -2.394094 -0.041411 1.429563 14 6 0 -0.601870 -1.362827 -0.246097 15 1 0 -0.768540 -1.784858 -1.248311 16 1 0 -0.714153 -2.174458 0.485509 17 6 0 -0.426865 1.585817 -0.208788 18 1 0 -0.585830 2.303717 0.584086 19 1 0 -0.660968 1.997180 -1.182214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416738 0.000000 3 C 2.436559 1.403926 0.000000 4 C 2.814347 2.433043 1.395583 0.000000 5 C 2.435859 2.809757 2.418507 1.398356 0.000000 6 C 1.405400 2.432506 2.790845 2.418728 1.395197 7 H 3.423687 2.160946 1.089172 2.153614 3.403768 8 H 3.902848 3.417449 2.156576 1.088504 2.160401 9 H 3.420170 3.898623 3.405816 2.160236 1.088866 10 H 2.158259 3.418636 3.880349 3.405822 2.156136 11 S 2.851225 2.739895 4.080923 5.135153 5.195105 12 O 3.829630 3.740174 5.056487 6.143454 6.199149 13 O 3.618043 3.520276 4.718041 5.724627 5.784038 14 C 2.532421 1.483905 2.487126 3.778115 4.293193 15 H 3.182804 2.159820 2.933185 4.226365 4.823589 16 H 3.344037 2.163939 2.747752 4.094323 4.813899 17 C 1.464812 2.510918 3.787524 4.278969 3.768992 18 H 2.177875 3.306817 4.503188 4.853947 4.176604 19 H 2.177290 3.161227 4.405327 4.864379 4.299801 6 7 8 9 10 6 C 0.000000 7 H 3.880007 0.000000 8 H 3.405807 2.478442 0.000000 9 H 2.156512 4.302927 2.489882 0.000000 10 H 1.089505 4.969508 4.305422 2.482378 0.000000 11 S 4.230922 4.520139 6.137710 6.227461 4.755968 12 O 5.191192 5.413754 7.134916 7.220844 5.632452 13 O 4.862241 5.097243 6.681180 6.772129 5.329889 14 C 3.806525 2.682695 4.643082 5.382019 4.686432 15 H 4.403823 2.941299 5.008951 5.892377 5.276487 16 H 4.511438 2.608051 4.813396 5.881089 5.438718 17 C 2.482041 4.668110 5.367460 4.637571 2.682656 18 H 2.842664 5.411882 5.923932 4.919997 2.747247 19 H 3.013993 5.262615 5.934939 5.100772 3.047912 11 12 13 14 15 11 S 0.000000 12 O 1.428699 0.000000 13 O 1.427069 2.505563 0.000000 14 C 1.933185 2.769356 2.786762 0.000000 15 H 2.502303 2.778829 3.585114 1.100146 0.000000 16 H 2.520143 3.429508 2.874601 1.098453 1.777886 17 C 2.238585 3.013555 3.033489 2.954068 3.543840 18 H 2.749500 3.608605 3.079655 3.759389 4.484140 19 H 2.707972 2.966153 3.739112 3.488475 3.784145 16 17 18 19 16 H 0.000000 17 C 3.834612 0.000000 18 H 4.481098 1.081342 0.000000 19 H 4.492960 1.082396 1.794276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777511 0.757065 -0.117561 2 6 0 0.698857 -0.657385 -0.134590 3 6 0 1.875542 -1.416416 -0.033134 4 6 0 3.118556 -0.792312 0.081161 5 6 0 3.198557 0.603592 0.102414 6 6 0 2.036265 1.369503 0.007370 7 1 0 1.817772 -2.503977 -0.046188 8 1 0 4.023758 -1.392306 0.155033 9 1 0 4.166888 1.093162 0.193444 10 1 0 2.099581 2.457022 0.025130 11 16 0 -1.958573 -0.022604 0.070705 12 8 0 -2.868488 0.021905 -1.029865 13 8 0 -2.394094 -0.041411 1.429563 14 6 0 -0.601870 -1.362827 -0.246097 15 1 0 -0.768540 -1.784858 -1.248311 16 1 0 -0.714153 -2.174458 0.485509 17 6 0 -0.426865 1.585817 -0.208788 18 1 0 -0.585830 2.303717 0.584086 19 1 0 -0.660968 1.997180 -1.182214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923573 0.6354699 0.5640495 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 335.6708969541 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=1902581. 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) = -0.429790651056E-01 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 0.9987 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 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= 57 RMS=1.42D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.77D-03 Max=4.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.35D-05 Max=5.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.93D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.48D-06 Max=3.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=8.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 51 RMS=1.71D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.57D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.91D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.18561 -1.10827 -1.09050 -1.01238 -0.98741 Alpha occ. eigenvalues -- -0.89754 -0.86612 -0.78378 -0.74483 -0.72885 Alpha occ. eigenvalues -- -0.63340 -0.59569 -0.58672 -0.58293 -0.55486 Alpha occ. eigenvalues -- -0.54618 -0.54046 -0.53600 -0.52558 -0.52285 Alpha occ. eigenvalues -- -0.47264 -0.46522 -0.45416 -0.45195 -0.44723 Alpha occ. eigenvalues -- -0.42885 -0.36612 -0.35724 -0.34829 Alpha virt. eigenvalues -- -0.03832 0.00172 0.00402 0.05073 0.08711 Alpha virt. eigenvalues -- 0.08933 0.11102 0.12598 0.14315 0.15838 Alpha virt. eigenvalues -- 0.17069 0.17455 0.17615 0.17868 0.18279 Alpha virt. eigenvalues -- 0.19883 0.20543 0.20791 0.21047 0.21842 Alpha virt. eigenvalues -- 0.22104 0.22296 0.23200 0.27513 0.28173 Alpha virt. eigenvalues -- 0.28384 0.30284 0.32301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.988341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162777 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133812 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175248 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851383 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852437 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844639 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.897578 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.812956 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.803071 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.657271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.798989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.803278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.626366 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822135 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.819971 Mulliken charges: 1 1 C 0.050310 2 C 0.011659 3 C -0.162777 4 C -0.150572 5 C -0.133812 6 C -0.175248 7 H 0.150513 8 H 0.148617 9 H 0.147563 10 H 0.155361 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.657271 15 H 0.201011 16 H 0.196722 17 C -0.626366 18 H 0.177865 19 H 0.180029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050310 2 C 0.011659 3 C -0.012264 4 C -0.001955 5 C 0.013751 6 C -0.019887 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.259538 17 C -0.268471 APT charges: 1 1 C 0.050310 2 C 0.011659 3 C -0.162777 4 C -0.150572 5 C -0.133812 6 C -0.175248 7 H 0.150513 8 H 0.148617 9 H 0.147563 10 H 0.155361 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.657271 15 H 0.201011 16 H 0.196722 17 C -0.626366 18 H 0.177865 19 H 0.180029 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050310 2 C 0.011659 3 C -0.012264 4 C -0.001955 5 C 0.013751 6 C -0.019887 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.259538 17 C -0.268471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3869 Y= -0.7308 Z= -0.6573 Tot= 3.5267 N-N= 3.356708969541D+02 E-N=-5.994697092614D+02 KE=-3.431473559598D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.094 7.318 94.198 4.344 -1.055 38.413 Calling FoFJK, ICntrl= 100147 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 0.000001338 0.000001189 -0.000000233 2 6 0.000002488 -0.000002386 0.000004069 3 6 -0.000002269 0.000001426 -0.000000594 4 6 0.000000177 0.000001696 -0.000000207 5 6 0.000001344 -0.000002410 0.000000098 6 6 -0.000002951 0.000000381 -0.000000433 7 1 0.000000377 -0.000000145 -0.000000007 8 1 -0.000000113 -0.000000228 0.000000037 9 1 -0.000000303 0.000000236 0.000000098 10 1 0.000000285 -0.000000483 0.000000322 11 16 0.092394381 0.023348024 -0.018698455 12 8 -0.000000743 -0.000000394 -0.000002533 13 8 0.000000323 0.000000065 -0.000000498 14 6 -0.036151650 0.035710671 0.008438551 15 1 -0.000000777 0.000000712 -0.000000557 16 1 0.000001007 0.000001604 -0.000000354 17 6 -0.056243133 -0.059059855 0.010261212 18 1 -0.000000138 -0.000000069 -0.000000048 19 1 0.000000358 -0.000000033 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.092394381 RMS 0.018181124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.204855770 RMS 0.044254871 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00868 0.00007 0.01143 0.01284 0.01305 Eigenvalues --- 0.01386 0.01692 0.01831 0.02190 0.02589 Eigenvalues --- 0.02701 0.03104 0.03355 0.04810 0.06990 Eigenvalues --- 0.07566 0.08456 0.08895 0.09435 0.10914 Eigenvalues --- 0.11026 0.11139 0.11255 0.11593 0.13073 Eigenvalues --- 0.13400 0.15252 0.15671 0.16418 0.21248 Eigenvalues --- 0.21530 0.25316 0.26166 0.26205 0.26478 Eigenvalues --- 0.26880 0.27043 0.27719 0.28190 0.30591 Eigenvalues --- 0.33065 0.38394 0.43950 0.48683 0.50038 Eigenvalues --- 0.52363 0.52836 0.53453 0.58793 0.68499 Eigenvalues --- 0.85403 Eigenvectors required to have negative eigenvalues: D20 D3 D2 D21 D16 1 -0.34711 0.33652 -0.31624 -0.28794 0.28253 D22 D12 D15 D11 D7 1 -0.27766 0.26873 0.26696 0.25210 -0.24628 RFO step: Lambda0=2.952128037D-04 Lambda=-2.29250796D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.20899221 RMS(Int)= 0.01001651 Iteration 2 RMS(Cart)= 0.02165211 RMS(Int)= 0.00105190 Iteration 3 RMS(Cart)= 0.00023046 RMS(Int)= 0.00104909 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00104909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67725 -0.08444 0.00000 -0.01599 -0.01587 2.66137 R2 2.65582 -0.00781 0.00000 -0.01627 -0.01622 2.63960 R3 2.76809 0.01219 0.00000 0.05959 0.05959 2.82769 R4 2.65304 -0.01416 0.00000 -0.01851 -0.01844 2.63460 R5 2.80417 -0.07661 0.00000 -0.02189 -0.02189 2.78229 R6 2.63727 0.00810 0.00000 0.00875 0.00869 2.64596 R7 2.05824 0.00000 0.00000 -0.00132 -0.00132 2.05691 R8 2.64251 0.02246 0.00000 0.00586 0.00573 2.64824 R9 2.05697 0.00000 0.00000 0.00043 0.00043 2.05740 R10 2.63654 0.01432 0.00000 0.01047 0.01041 2.64695 R11 2.05766 0.00000 0.00000 -0.00013 -0.00013 2.05753 R12 2.05887 0.00000 0.00000 -0.00078 -0.00078 2.05808 R13 2.69985 0.00000 0.00000 0.01556 0.01556 2.71541 R14 2.69677 0.00000 0.00000 0.01402 0.01402 2.71079 R15 3.65319 -0.05172 0.00000 -0.03968 -0.03968 3.61351 R16 2.07898 0.00000 0.00000 -0.00135 -0.00135 2.07763 R17 2.07578 0.00000 0.00000 -0.00240 -0.00240 2.07337 R18 2.04344 0.00000 0.00000 0.02329 0.02329 2.06672 R19 2.04543 0.00000 0.00000 0.02536 0.02536 2.07079 A1 2.07815 0.01011 0.00000 0.00778 0.00780 2.08595 A2 2.11585 -0.11547 0.00000 -0.07722 -0.07749 2.03836 A3 2.08909 0.10527 0.00000 0.06897 0.06868 2.15777 A4 2.08561 0.04980 0.00000 0.02763 0.02757 2.11318 A5 2.12257 -0.20486 0.00000 -0.15517 -0.15545 1.96712 A6 2.07497 0.15502 0.00000 0.12717 0.12652 2.20149 A7 2.10674 -0.03844 0.00000 -0.02876 -0.02866 2.07808 A8 2.08809 0.01922 0.00000 0.01231 0.01224 2.10033 A9 2.08836 0.01922 0.00000 0.01644 0.01639 2.10475 A10 2.09280 -0.00103 0.00000 0.00604 0.00591 2.09871 A11 2.09410 0.00052 0.00000 -0.00282 -0.00275 2.09135 A12 2.09628 0.00051 0.00000 -0.00323 -0.00317 2.09311 A13 2.09359 0.00528 0.00000 0.00856 0.00841 2.10200 A14 2.09552 -0.00264 0.00000 -0.00425 -0.00419 2.09133 A15 2.09407 -0.00264 0.00000 -0.00432 -0.00426 2.08982 A16 2.10944 -0.02573 0.00000 -0.02127 -0.02125 2.08818 A17 2.08114 0.01285 0.00000 0.01224 0.01222 2.09336 A18 2.09259 0.01288 0.00000 0.00906 0.00905 2.10164 A19 2.14070 0.00000 0.00000 -0.01044 -0.01102 2.12968 A20 1.92018 0.00000 0.00000 -0.01362 -0.01400 1.90619 A21 1.94023 0.00000 0.00000 -0.01380 -0.01418 1.92605 A22 1.84759 -0.20334 0.00000 -0.13138 -0.13084 1.71675 A23 1.96451 0.05021 0.00000 0.03249 0.03164 1.99615 A24 1.97231 0.05493 0.00000 0.02431 0.02544 1.99775 A25 1.88485 0.04727 0.00000 0.02135 0.02088 1.90572 A26 1.90855 0.07554 0.00000 0.06150 0.06126 1.96981 A27 1.88369 -0.02309 0.00000 -0.00709 -0.00875 1.87494 A28 2.03848 0.00000 0.00000 -0.04323 -0.04589 1.99259 A29 2.03628 0.00000 0.00000 -0.04271 -0.04537 1.99091 A30 1.95552 0.00000 0.00000 -0.00651 -0.01056 1.94496 D1 -0.00522 0.00447 0.00000 0.01810 0.01806 0.01284 D2 3.12735 0.00098 0.00000 -0.03003 -0.02621 3.10114 D3 -3.13185 0.00990 0.00000 0.05387 0.05189 -3.07996 D4 0.00072 0.00641 0.00000 0.00573 0.00761 0.00834 D5 0.00947 -0.00125 0.00000 -0.00390 -0.00286 0.00660 D6 -3.13699 0.00082 0.00000 0.00315 0.00369 -3.13330 D7 3.13633 -0.00851 0.00000 -0.04037 -0.04045 3.09589 D8 -0.01013 -0.00644 0.00000 -0.03333 -0.03389 -0.04402 D9 2.16884 -0.00314 0.00000 0.04963 0.04852 2.21736 D10 -1.73366 -0.00314 0.00000 -0.06957 -0.06789 -1.80156 D11 -0.95770 0.00314 0.00000 0.08614 0.08446 -0.87324 D12 1.42298 0.00314 0.00000 -0.03306 -0.03195 1.39103 D13 -0.00237 -0.00492 0.00000 -0.02121 -0.02178 -0.02415 D14 -3.14138 -0.00291 0.00000 -0.01628 -0.01735 3.12446 D15 -3.13519 0.00033 0.00000 0.02705 0.03033 -3.10486 D16 0.00899 0.00234 0.00000 0.03199 0.03476 0.04375 D17 -0.22569 0.02511 0.00000 0.05301 0.05287 -0.17282 D18 1.82959 -0.01645 0.00000 0.01507 0.01434 1.84393 D19 -2.31416 0.03349 0.00000 0.04922 0.04892 -2.26524 D20 2.90693 0.02113 0.00000 0.00468 0.00531 2.91225 D21 -1.32097 -0.02044 0.00000 -0.03327 -0.03321 -1.35418 D22 0.81847 0.02951 0.00000 0.00088 0.00136 0.81983 D23 0.00586 0.00179 0.00000 0.00959 0.01030 0.01616 D24 -3.13727 0.00162 0.00000 0.00616 0.00619 -3.13108 D25 -3.13832 -0.00022 0.00000 0.00466 0.00585 -3.13247 D26 0.00174 -0.00039 0.00000 0.00123 0.00174 0.00348 D27 -0.00165 0.00157 0.00000 0.00495 0.00464 0.00298 D28 3.13952 -0.00068 0.00000 -0.00328 -0.00379 3.13574 D29 3.14147 0.00174 0.00000 0.00839 0.00875 -3.13296 D30 -0.00054 -0.00051 0.00000 0.00016 0.00033 -0.00021 D31 -0.00607 -0.00180 0.00000 -0.00775 -0.00836 -0.01443 D32 3.14042 -0.00389 0.00000 -0.01485 -0.01495 3.12546 D33 3.13594 0.00045 0.00000 0.00048 0.00006 3.13599 D34 -0.00076 -0.00164 0.00000 -0.00662 -0.00654 -0.00730 D35 2.16739 -0.00491 0.00000 0.01837 0.01918 2.18657 D36 0.05958 0.02258 0.00000 0.04090 0.04092 0.10049 D37 -1.98595 -0.01767 0.00000 0.00380 0.00255 -1.98340 D38 -1.68649 -0.00491 0.00000 -0.02467 -0.02359 -1.71008 D39 2.48888 0.02258 0.00000 -0.00214 -0.00184 2.48703 D40 0.44335 -0.01767 0.00000 -0.03924 -0.04021 0.40314 Item Value Threshold Converged? Maximum Force 0.204856 0.000450 NO RMS Force 0.044255 0.000300 NO Maximum Displacement 0.773676 0.001800 NO RMS Displacement 0.222660 0.001200 NO Predicted change in Energy=-1.021662D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725566 0.635490 -0.128593 2 6 0 0.740202 -0.772322 -0.164157 3 6 0 1.933574 -1.482886 -0.043018 4 6 0 3.135586 -0.776626 0.086890 5 6 0 3.131718 0.624499 0.113931 6 6 0 1.927332 1.332775 0.015090 7 1 0 1.929193 -2.571271 -0.056145 8 1 0 4.075752 -1.318942 0.172437 9 1 0 4.069888 1.166639 0.220705 10 1 0 1.923249 2.421259 0.051212 11 16 0 -1.620611 0.241906 0.038279 12 8 0 -2.541926 0.431317 -1.048037 13 8 0 -2.035673 0.316310 1.409392 14 6 0 -0.609285 -1.352382 -0.264909 15 1 0 -0.857340 -1.754379 -1.257693 16 1 0 -0.822015 -2.138426 0.470407 17 6 0 -0.615090 1.297659 -0.185424 18 1 0 -0.795155 2.014101 0.621042 19 1 0 -0.861059 1.725688 -1.163743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408338 0.000000 3 C 2.440108 1.394171 0.000000 4 C 2.801554 2.408507 1.400183 0.000000 5 C 2.418369 2.783485 2.429249 1.401391 0.000000 6 C 1.396815 2.423395 2.816268 2.431997 1.400704 7 H 3.425971 2.159069 1.088472 2.167163 3.418762 8 H 3.890266 3.396760 2.159218 1.088732 2.161385 9 H 3.404206 3.872273 3.413703 2.160348 1.088797 10 H 2.157717 3.412469 3.905295 3.420161 2.166259 11 S 2.384806 2.577417 3.951424 4.864276 4.768305 12 O 3.400524 3.605878 4.970346 5.914501 5.794629 13 O 3.176746 3.371448 4.593640 5.448435 5.336210 14 C 2.398342 1.472323 2.555856 3.805170 4.248139 15 H 3.080898 2.170806 3.055871 4.325201 4.842829 16 H 3.232401 2.170123 2.878647 4.202879 4.836614 17 C 1.496348 2.474287 3.774574 4.294693 3.818551 18 H 2.185203 3.276891 4.485071 4.850176 4.196247 19 H 2.185736 3.131016 4.400107 4.878404 4.334436 6 7 8 9 10 6 C 0.000000 7 H 3.904696 0.000000 8 H 3.416441 2.495655 0.000000 9 H 2.158802 4.316386 2.486057 0.000000 10 H 1.089090 4.993687 4.317067 2.492159 0.000000 11 S 3.711931 4.530340 5.907859 5.768031 4.160371 12 O 4.681573 5.476338 6.953173 6.772480 5.010588 13 O 4.322348 5.119188 6.446210 6.278050 4.684925 14 C 3.704443 2.823675 4.705525 5.336286 4.555658 15 H 4.347976 3.142578 5.154636 5.915706 5.184675 16 H 4.451456 2.834388 4.974782 5.909020 5.338812 17 C 2.550559 4.632355 5.383184 4.704373 2.785971 18 H 2.871118 5.376457 5.919135 4.954503 2.807170 19 H 3.052728 5.241767 5.952079 5.152035 3.116456 11 12 13 14 15 11 S 0.000000 12 O 1.436934 0.000000 13 O 1.434490 2.511667 0.000000 14 C 1.912186 2.744079 2.760869 0.000000 15 H 2.499456 2.767499 3.576250 1.099433 0.000000 16 H 2.547640 3.444901 2.894890 1.097182 1.770613 17 C 1.475036 2.281961 2.350434 2.651239 3.243976 18 H 2.040016 2.888293 2.245635 3.486067 4.211289 19 H 2.055087 2.124640 3.160235 3.216489 3.481336 16 17 18 19 16 H 0.000000 17 C 3.504228 0.000000 18 H 4.155345 1.093664 0.000000 19 H 4.195634 1.095817 1.809138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567661 0.618015 -0.155762 2 6 0 0.727926 -0.780845 -0.125395 3 6 0 1.989972 -1.357860 0.008795 4 6 0 3.113646 -0.525961 0.085042 5 6 0 2.964683 0.866951 0.046295 6 6 0 1.692187 1.441639 -0.065332 7 1 0 2.098433 -2.440245 0.046886 8 1 0 4.105981 -0.963658 0.180062 9 1 0 3.842718 1.507472 0.111607 10 1 0 1.575572 2.524364 -0.080318 11 16 0 -1.722823 -0.006834 0.069058 12 8 0 -2.671741 0.033688 -1.009224 13 8 0 -2.126948 0.090752 1.441983 14 6 0 -0.555168 -1.501158 -0.175957 15 1 0 -0.772004 -1.974238 -1.144425 16 1 0 -0.676351 -2.268374 0.598964 17 6 0 -0.835070 1.134881 -0.220961 18 1 0 -1.078877 1.867183 0.553888 19 1 0 -1.135816 1.487337 -1.214008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5360384 0.7176368 0.6366043 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5069781641 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 0.027969 -0.006566 -0.030709 Ang= 4.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.129985902732E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035532713 0.017716603 0.000664222 2 6 -0.001199715 -0.009164114 0.000655893 3 6 0.002253007 0.000991882 -0.001970132 4 6 -0.000820818 0.003045037 -0.000000938 5 6 -0.000936965 -0.002519833 -0.000066133 6 6 0.000149506 0.001711829 -0.001225762 7 1 -0.000263244 0.000087857 0.000033377 8 1 0.000291886 -0.000098343 0.000110266 9 1 -0.000001375 0.000168914 -0.000016690 10 1 0.000549762 0.000073977 -0.000052461 11 16 -0.135781206 -0.193412648 0.024529035 12 8 -0.037086568 -0.018638695 -0.016001984 13 8 -0.019242476 -0.016035206 0.022586409 14 6 -0.027716600 0.026931725 0.006737171 15 1 0.001029962 -0.001963010 0.001149366 16 1 -0.000377194 0.000568967 -0.001060904 17 6 0.152100841 0.120890074 -0.023224331 18 1 0.016093855 0.038104286 0.010698778 19 1 0.015424630 0.031540698 -0.023545183 ------------------------------------------------------------------- Cartesian Forces: Max 0.193412648 RMS 0.042859550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.766486655 RMS 0.160804054 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.44363 0.00035 0.00563 0.01191 0.01285 Eigenvalues --- 0.01415 0.01712 0.01806 0.01946 0.02611 Eigenvalues --- 0.02699 0.03103 0.03354 0.04854 0.06808 Eigenvalues --- 0.07398 0.08412 0.08958 0.09468 0.10914 Eigenvalues --- 0.11011 0.11131 0.11253 0.11574 0.13398 Eigenvalues --- 0.13934 0.15304 0.15683 0.16417 0.20939 Eigenvalues --- 0.21688 0.25321 0.26138 0.26211 0.26476 Eigenvalues --- 0.26835 0.26915 0.27744 0.28190 0.31438 Eigenvalues --- 0.33277 0.39296 0.44564 0.48724 0.50973 Eigenvalues --- 0.52386 0.52934 0.53514 0.61727 0.69433 Eigenvalues --- 6.65879 Eigenvectors required to have negative eigenvalues: D11 D10 D9 A29 A28 1 -0.40474 0.32348 -0.24830 0.23067 0.22536 D3 R15 D16 D15 D12 1 -0.21608 0.21330 -0.18083 -0.17097 0.16703 RFO step: Lambda0=1.883355566D-02 Lambda=-3.35303771D-01. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16799024 RMS(Int)= 0.00641205 Iteration 2 RMS(Cart)= 0.01117920 RMS(Int)= 0.00108579 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00108564 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66137 0.28914 0.00000 -0.00030 -0.00013 2.66124 R2 2.63960 0.02887 0.00000 0.01574 0.01580 2.65539 R3 2.82769 -0.07883 0.00000 -0.05740 -0.05740 2.77029 R4 2.63460 0.05491 0.00000 0.01851 0.01860 2.65320 R5 2.78229 0.27809 0.00000 0.01410 0.01410 2.79638 R6 2.64596 -0.02899 0.00000 -0.00885 -0.00892 2.63704 R7 2.05691 -0.00009 0.00000 0.00097 0.00097 2.05789 R8 2.64824 -0.08468 0.00000 -0.00093 -0.00109 2.64715 R9 2.05740 0.00031 0.00000 -0.00057 -0.00057 2.05684 R10 2.64695 -0.05510 0.00000 -0.01082 -0.01092 2.63603 R11 2.05753 0.00008 0.00000 0.00000 0.00000 2.05752 R12 2.05808 0.00007 0.00000 0.00069 0.00069 2.05877 R13 2.71541 0.03342 0.00000 -0.00328 -0.00328 2.71213 R14 2.71079 0.02632 0.00000 -0.00425 -0.00425 2.70654 R15 3.61351 -0.08363 0.00000 -0.07334 -0.07334 3.54017 R16 2.07763 -0.00055 0.00000 0.00383 0.00383 2.08146 R17 2.07337 -0.00105 0.00000 0.00418 0.00418 2.07755 R18 2.06672 0.03020 0.00000 -0.01166 -0.01166 2.05506 R19 2.07079 0.02988 0.00000 -0.01354 -0.01354 2.05725 A1 2.08595 -0.02518 0.00000 -0.00353 -0.00350 2.08245 A2 2.03836 0.39501 0.00000 0.04492 0.04439 2.08275 A3 2.15777 -0.36878 0.00000 -0.03925 -0.03978 2.11799 A4 2.11318 -0.19208 0.00000 -0.01999 -0.02034 2.09284 A5 1.96712 0.76649 0.00000 0.12265 0.12163 2.08875 A6 2.20149 -0.57351 0.00000 -0.09912 -0.10001 2.10148 A7 2.07808 0.14253 0.00000 0.02072 0.02087 2.09896 A8 2.10033 -0.07149 0.00000 -0.00874 -0.00882 2.09151 A9 2.10475 -0.07101 0.00000 -0.01195 -0.01203 2.09272 A10 2.09871 0.00522 0.00000 -0.00487 -0.00499 2.09372 A11 2.09135 -0.00255 0.00000 0.00299 0.00304 2.09439 A12 2.09311 -0.00264 0.00000 0.00192 0.00197 2.09508 A13 2.10200 -0.02032 0.00000 -0.00643 -0.00659 2.09542 A14 2.09133 0.01039 0.00000 0.00267 0.00272 2.09405 A15 2.08982 0.01001 0.00000 0.00384 0.00390 2.09371 A16 2.08818 0.09031 0.00000 0.01468 0.01476 2.10295 A17 2.09336 -0.04462 0.00000 -0.01009 -0.01014 2.08322 A18 2.10164 -0.04569 0.00000 -0.00458 -0.00463 2.09701 A19 2.12968 0.00265 0.00000 0.01374 0.01349 2.14317 A20 1.90619 -0.02548 0.00000 0.00692 0.00675 1.91294 A21 1.92605 -0.02364 0.00000 0.00801 0.00784 1.93389 A22 1.71675 0.73131 0.00000 0.09394 0.09404 1.81078 A23 1.99615 -0.17016 0.00000 -0.02068 -0.02119 1.97496 A24 1.99775 -0.20772 0.00000 -0.01549 -0.01505 1.98270 A25 1.90572 -0.16183 0.00000 -0.01308 -0.01338 1.89234 A26 1.96981 -0.27494 0.00000 -0.04042 -0.04067 1.92914 A27 1.87494 0.09224 0.00000 -0.00167 -0.00253 1.87241 A28 1.99259 -0.02451 0.00000 0.04466 0.04188 2.03447 A29 1.99091 -0.02641 0.00000 0.04326 0.04048 2.03139 A30 1.94496 -0.00169 0.00000 0.02154 0.01781 1.96277 D1 0.01284 -0.01861 0.00000 -0.02203 -0.02214 -0.00930 D2 3.10114 -0.01806 0.00000 0.04265 0.04695 -3.13509 D3 -3.07996 -0.03127 0.00000 -0.06770 -0.06950 3.13372 D4 0.00834 -0.03072 0.00000 -0.00301 -0.00041 0.00793 D5 0.00660 -0.00074 0.00000 0.00122 0.00231 0.00891 D6 -3.13330 -0.00676 0.00000 -0.00569 -0.00523 -3.13853 D7 3.09589 0.03613 0.00000 0.05274 0.05316 -3.13414 D8 -0.04402 0.03011 0.00000 0.04583 0.04562 0.00160 D9 2.21736 0.03835 0.00000 -0.04502 -0.04585 2.17151 D10 -1.80156 -0.01271 0.00000 0.07018 0.07158 -1.72998 D11 -0.87324 0.01332 0.00000 -0.09399 -0.09539 -0.96863 D12 1.39103 -0.03774 0.00000 0.02121 0.02204 1.41307 D13 -0.02415 0.02421 0.00000 0.02881 0.02820 0.00405 D14 3.12446 0.01904 0.00000 0.02513 0.02387 -3.13486 D15 -3.10486 -0.02149 0.00000 -0.05265 -0.04860 3.12973 D16 0.04375 -0.02667 0.00000 -0.05632 -0.05293 -0.00918 D17 -0.17282 -0.09738 0.00000 -0.05190 -0.05191 -0.22473 D18 1.84393 0.06867 0.00000 -0.02117 -0.02153 1.82241 D19 -2.26524 -0.12891 0.00000 -0.05475 -0.05496 -2.32021 D20 2.91225 -0.07966 0.00000 0.02012 0.02050 2.93274 D21 -1.35418 0.08639 0.00000 0.05085 0.05088 -1.30331 D22 0.81983 -0.11118 0.00000 0.01727 0.01744 0.83727 D23 0.01616 -0.01104 0.00000 -0.01526 -0.01444 0.00172 D24 -3.13108 -0.00641 0.00000 -0.00788 -0.00785 -3.13893 D25 -3.13247 -0.00585 0.00000 -0.01156 -0.01010 3.14062 D26 0.00348 -0.00122 0.00000 -0.00418 -0.00351 -0.00003 D27 0.00298 -0.00416 0.00000 -0.00476 -0.00514 -0.00215 D28 3.13574 0.00596 0.00000 0.00588 0.00535 3.14109 D29 -3.13296 -0.00880 0.00000 -0.01215 -0.01173 3.13849 D30 -0.00021 0.00132 0.00000 -0.00151 -0.00124 -0.00145 D31 -0.01443 0.01076 0.00000 0.01182 0.01122 -0.00321 D32 3.12546 0.01681 0.00000 0.01876 0.01882 -3.13891 D33 3.13599 0.00064 0.00000 0.00120 0.00074 3.13673 D34 -0.00730 0.00669 0.00000 0.00814 0.00834 0.00104 D35 2.18657 0.03686 0.00000 -0.01212 -0.01170 2.17487 D36 0.10049 -0.06666 0.00000 -0.02956 -0.02955 0.07094 D37 -1.98340 0.10246 0.00000 0.00718 0.00656 -1.97683 D38 -1.71008 -0.00400 0.00000 0.02063 0.02117 -1.68890 D39 2.48703 -0.10752 0.00000 0.00319 0.00332 2.49035 D40 0.40314 0.06160 0.00000 0.03993 0.03944 0.44258 Item Value Threshold Converged? Maximum Force 0.766487 0.000450 NO RMS Force 0.160804 0.000300 NO Maximum Displacement 0.599007 0.001800 NO RMS Displacement 0.164798 0.001200 NO Predicted change in Energy=-1.685623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764632 0.734720 -0.098614 2 6 0 0.701216 -0.672025 -0.114854 3 6 0 1.881742 -1.427118 -0.028523 4 6 0 3.118293 -0.789262 0.078255 5 6 0 3.184073 0.609810 0.101649 6 6 0 2.014911 1.365785 0.015716 7 1 0 1.831763 -2.514792 -0.047538 8 1 0 4.030995 -1.378788 0.142416 9 1 0 4.148672 1.107809 0.185429 10 1 0 2.064550 2.453998 0.031247 11 16 0 -1.847320 0.029659 0.057613 12 8 0 -2.752675 0.114336 -1.052771 13 8 0 -2.288840 0.027419 1.420099 14 6 0 -0.610492 -1.344847 -0.243273 15 1 0 -0.788211 -1.759214 -1.248228 16 1 0 -0.758701 -2.161546 0.477630 17 6 0 -0.475032 1.510697 -0.199496 18 1 0 -0.665559 2.228445 0.594970 19 1 0 -0.720114 1.905322 -1.184060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408268 0.000000 3 C 2.434418 1.404015 0.000000 4 C 2.809541 2.427611 1.395464 0.000000 5 C 2.430927 2.802598 2.421174 1.400812 0.000000 6 C 1.405174 2.428068 2.796426 2.421897 1.394927 7 H 3.420629 2.162974 1.088987 2.156023 3.407951 8 H 3.897967 3.413668 2.156582 1.088432 2.161819 9 H 3.416373 3.891392 3.407433 2.161492 1.088795 10 H 2.159298 3.413509 3.885879 3.410472 2.158546 11 S 2.709946 2.648989 4.004438 5.032729 5.064922 12 O 3.696855 3.664344 4.990289 6.046815 6.068209 13 O 3.482880 3.433037 4.648434 5.630684 5.659529 14 C 2.497296 1.479783 2.502822 3.783634 4.282333 15 H 3.154780 2.164465 2.954085 4.238058 4.818037 16 H 3.322794 2.168195 2.787027 4.132039 4.833968 17 C 1.465976 2.480928 3.770196 4.275388 3.780389 18 H 2.181220 3.284000 4.498959 4.867349 4.205118 19 H 2.180131 3.131469 4.382930 4.856705 4.309765 6 7 8 9 10 6 C 0.000000 7 H 3.885411 0.000000 8 H 3.407833 2.482581 0.000000 9 H 2.155989 4.306458 2.489752 0.000000 10 H 1.089456 4.974863 4.309236 2.485872 0.000000 11 S 4.087030 4.474476 6.045288 6.093494 4.602265 12 O 5.043577 5.379580 7.048125 7.081576 5.463952 13 O 4.720783 5.059265 6.599258 6.643284 5.173896 14 C 3.782505 2.715086 4.657608 5.371122 4.654292 15 H 4.384138 2.979399 5.030245 5.886256 5.246566 16 H 4.510915 2.666663 4.864799 5.903929 5.428928 17 C 2.503425 4.642085 5.363797 4.657159 2.718922 18 H 2.874829 5.398864 5.939239 4.959876 2.796811 19 H 3.034951 5.228878 5.926041 5.120215 3.087454 11 12 13 14 15 11 S 0.000000 12 O 1.435197 0.000000 13 O 1.432241 2.517496 0.000000 14 C 1.873377 2.715409 2.732540 0.000000 15 H 2.454995 2.721674 3.544562 1.101462 0.000000 16 H 2.482516 3.390826 2.832162 1.099393 1.772379 17 C 2.035375 2.804560 2.848351 2.859090 3.448222 18 H 2.553424 3.397140 2.856641 3.670709 4.394752 19 H 2.516040 2.712227 3.573383 3.385365 3.665730 16 17 18 19 16 H 0.000000 17 C 3.744908 0.000000 18 H 4.392547 1.087492 0.000000 19 H 4.393418 1.088650 1.808959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718210 0.732867 -0.105505 2 6 0 0.683630 -0.674959 -0.112338 3 6 0 1.879822 -1.405096 -0.026991 4 6 0 3.103509 -0.741323 0.069521 5 6 0 3.140647 0.658927 0.083547 6 6 0 1.955800 1.390181 -0.001465 7 1 0 1.852107 -2.493667 -0.038729 8 1 0 4.028430 -1.311571 0.132959 9 1 0 4.095205 1.177146 0.159316 10 1 0 1.983147 2.479262 0.006787 11 16 0 -1.877920 -0.024580 0.068242 12 8 0 -2.790178 0.034220 -1.038158 13 8 0 -2.312714 -0.026933 1.432889 14 6 0 -0.614585 -1.375372 -0.229892 15 1 0 -0.788606 -1.799884 -1.231253 16 1 0 -0.742501 -2.190191 0.497001 17 6 0 -0.537606 1.482575 -0.205243 18 1 0 -0.738997 2.201463 0.585503 19 1 0 -0.795496 1.865620 -1.191108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4391426 0.6624777 0.5881379 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 338.6975398485 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 -0.024069 0.005011 0.024785 Ang= -4.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.761194298409E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-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 0.008088721 0.006922022 -0.000687739 2 6 0.006620555 -0.007724624 -0.002188699 3 6 0.000027105 0.000339324 0.000377870 4 6 -0.000250387 0.001108456 0.000064459 5 6 -0.000032649 -0.001080888 0.000043005 6 6 -0.000958956 0.000377884 -0.000091191 7 1 -0.000208890 0.000123527 0.000050401 8 1 0.000097618 0.000013580 0.000050974 9 1 0.000084316 -0.000026976 0.000042537 10 1 -0.000018156 -0.000082235 0.000031441 11 16 0.067457787 0.022181966 -0.015580407 12 8 -0.002014672 -0.001890318 0.002248695 13 8 -0.002022929 -0.000948575 -0.000998630 14 6 -0.031854667 0.028718522 0.007683285 15 1 0.001796740 -0.001916559 -0.000874484 16 1 0.001129661 -0.001319218 0.000203236 17 6 -0.056194608 -0.054536552 0.011777716 18 1 0.003862383 0.004324528 -0.001630734 19 1 0.004391028 0.005416135 -0.000521734 ------------------------------------------------------------------- Cartesian Forces: Max 0.067457787 RMS 0.015557023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.150035333 RMS 0.031569716 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -1.31326 0.00036 0.01175 0.01285 0.01374 Eigenvalues --- 0.01661 0.01796 0.01903 0.02605 0.02697 Eigenvalues --- 0.03103 0.03348 0.03531 0.04929 0.07339 Eigenvalues --- 0.08357 0.08848 0.09406 0.09808 0.10914 Eigenvalues --- 0.11055 0.11148 0.11545 0.12153 0.13401 Eigenvalues --- 0.15254 0.15663 0.16419 0.18302 0.21461 Eigenvalues --- 0.25305 0.25511 0.26203 0.26384 0.26489 Eigenvalues --- 0.26907 0.27741 0.28190 0.30833 0.32905 Eigenvalues --- 0.39149 0.44467 0.47596 0.48941 0.52383 Eigenvalues --- 0.52912 0.53491 0.57565 0.67660 0.71344 Eigenvalues --- 7.31748 Eigenvectors required to have negative eigenvalues: D11 D10 D3 R15 D2 1 0.39771 -0.29518 0.26440 0.22707 -0.21837 D16 D9 D7 D15 D8 1 0.21012 0.20698 -0.19801 0.19723 -0.17235 RFO step: Lambda0=1.222286029D-03 Lambda=-1.64428921D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02542761 RMS(Int)= 0.00038186 Iteration 2 RMS(Cart)= 0.00046549 RMS(Int)= 0.00017225 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66124 -0.05631 0.00000 -0.00485 -0.00484 2.65640 R2 2.65539 -0.00681 0.00000 -0.00477 -0.00477 2.65063 R3 2.77029 0.01617 0.00000 0.00739 0.00739 2.77768 R4 2.65320 -0.01119 0.00000 -0.00607 -0.00606 2.64714 R5 2.79638 -0.05032 0.00000 -0.00606 -0.00606 2.79033 R6 2.63704 0.00616 0.00000 0.00358 0.00358 2.64062 R7 2.05789 -0.00011 0.00000 -0.00043 -0.00043 2.05746 R8 2.64715 0.01591 0.00000 0.00098 0.00098 2.64813 R9 2.05684 0.00008 0.00000 0.00014 0.00014 2.05698 R10 2.63603 0.01080 0.00000 0.00474 0.00474 2.64077 R11 2.05752 0.00007 0.00000 0.00018 0.00018 2.05771 R12 2.05877 -0.00008 0.00000 -0.00059 -0.00059 2.05818 R13 2.71213 -0.00058 0.00000 0.00109 0.00109 2.71322 R14 2.70654 -0.00032 0.00000 0.00103 0.00103 2.70758 R15 3.54017 -0.02998 0.00000 -0.06165 -0.06165 3.47852 R16 2.08146 0.00123 0.00000 0.00799 0.00799 2.08945 R17 2.07755 0.00096 0.00000 0.00836 0.00836 2.08592 R18 2.05506 0.00099 0.00000 0.00286 0.00286 2.05792 R19 2.05725 0.00145 0.00000 0.00265 0.00265 2.05990 A1 2.08245 0.00727 0.00000 0.00182 0.00183 2.08428 A2 2.08275 -0.08426 0.00000 -0.02514 -0.02514 2.05761 A3 2.11799 0.07699 0.00000 0.02332 0.02331 2.14130 A4 2.09284 0.03590 0.00000 0.00866 0.00867 2.10151 A5 2.08875 -0.15004 0.00000 -0.03964 -0.03965 2.04910 A6 2.10148 0.11418 0.00000 0.03106 0.03105 2.13253 A7 2.09896 -0.02829 0.00000 -0.00821 -0.00820 2.09075 A8 2.09151 0.01393 0.00000 0.00568 0.00568 2.09718 A9 2.09272 0.01435 0.00000 0.00253 0.00253 2.09524 A10 2.09372 -0.00006 0.00000 0.00142 0.00142 2.09513 A11 2.09439 0.00010 0.00000 -0.00190 -0.00190 2.09249 A12 2.09508 -0.00004 0.00000 0.00048 0.00048 2.09556 A13 2.09542 0.00439 0.00000 0.00241 0.00240 2.09782 A14 2.09405 -0.00226 0.00000 -0.00010 -0.00010 2.09396 A15 2.09371 -0.00213 0.00000 -0.00231 -0.00231 2.09141 A16 2.10295 -0.01919 0.00000 -0.00608 -0.00608 2.09686 A17 2.08322 0.00957 0.00000 0.00508 0.00508 2.08830 A18 2.09701 0.00963 0.00000 0.00101 0.00101 2.09802 A19 2.14317 -0.00249 0.00000 -0.01775 -0.01775 2.12541 A20 1.91294 -0.00025 0.00000 0.00340 0.00339 1.91633 A21 1.93389 0.00005 0.00000 0.00439 0.00439 1.93828 A22 1.81078 -0.13921 0.00000 0.01623 0.01600 1.82678 A23 1.97496 0.03345 0.00000 -0.00413 -0.00456 1.97040 A24 1.98270 0.03707 0.00000 0.00137 0.00110 1.98381 A25 1.89234 0.03193 0.00000 0.02449 0.02444 1.91678 A26 1.92914 0.05508 0.00000 0.01007 0.01002 1.93916 A27 1.87241 -0.01688 0.00000 -0.04336 -0.04347 1.82894 A28 2.03447 -0.00363 0.00000 -0.01029 -0.01095 2.02351 A29 2.03139 -0.00397 0.00000 -0.01122 -0.01188 2.01951 A30 1.96277 -0.00085 0.00000 -0.03015 -0.03110 1.93167 D1 -0.00930 0.00375 0.00000 0.00481 0.00482 -0.00448 D2 -3.13509 -0.00078 0.00000 -0.00133 -0.00122 -3.13631 D3 3.13372 0.00905 0.00000 0.00546 0.00544 3.13916 D4 0.00793 0.00452 0.00000 -0.00069 -0.00060 0.00733 D5 0.00891 -0.00154 0.00000 -0.00325 -0.00322 0.00570 D6 -3.13853 0.00048 0.00000 -0.00105 -0.00104 -3.13957 D7 -3.13414 -0.00709 0.00000 -0.00395 -0.00391 -3.13805 D8 0.00160 -0.00507 0.00000 -0.00175 -0.00174 -0.00013 D9 2.17151 0.00230 0.00000 0.02640 0.02611 2.19761 D10 -1.72998 -0.00861 0.00000 -0.05092 -0.05061 -1.78059 D11 -0.96863 0.00778 0.00000 0.02708 0.02677 -0.94186 D12 1.41307 -0.00313 0.00000 -0.05024 -0.04994 1.36313 D13 0.00405 -0.00366 0.00000 -0.00361 -0.00363 0.00042 D14 -3.13486 -0.00181 0.00000 -0.00353 -0.00357 -3.13843 D15 3.12973 -0.00152 0.00000 0.00193 0.00206 3.13178 D16 -0.00918 0.00033 0.00000 0.00201 0.00211 -0.00707 D17 -0.22473 0.02102 0.00000 0.00239 0.00241 -0.22232 D18 1.82241 -0.00880 0.00000 0.03948 0.03938 1.86178 D19 -2.32021 0.02421 0.00000 -0.02107 -0.02103 -2.34123 D20 2.93274 0.01721 0.00000 -0.00357 -0.00353 2.92922 D21 -1.30331 -0.01261 0.00000 0.03352 0.03344 -1.26987 D22 0.83727 0.02039 0.00000 -0.02704 -0.02696 0.81030 D23 0.00172 0.00105 0.00000 0.00070 0.00072 0.00244 D24 -3.13893 0.00125 0.00000 0.00001 0.00001 -3.13892 D25 3.14062 -0.00080 0.00000 0.00063 0.00067 3.14129 D26 -0.00003 -0.00060 0.00000 -0.00006 -0.00004 -0.00007 D27 -0.00215 0.00145 0.00000 0.00096 0.00094 -0.00121 D28 3.14109 -0.00032 0.00000 0.00002 0.00001 3.14109 D29 3.13849 0.00125 0.00000 0.00164 0.00165 3.14014 D30 -0.00145 -0.00052 0.00000 0.00071 0.00072 -0.00073 D31 -0.00321 -0.00114 0.00000 0.00034 0.00033 -0.00288 D32 -3.13891 -0.00317 0.00000 -0.00189 -0.00187 -3.14078 D33 3.13673 0.00063 0.00000 0.00128 0.00126 3.13799 D34 0.00104 -0.00140 0.00000 -0.00095 -0.00094 0.00010 D35 2.17487 -0.00090 0.00000 0.01438 0.01446 2.18933 D36 0.07094 0.01895 0.00000 -0.00123 -0.00141 0.06953 D37 -1.97683 -0.01089 0.00000 0.03095 0.03105 -1.94578 D38 -1.68890 -0.00468 0.00000 -0.00367 -0.00358 -1.69249 D39 2.49035 0.01516 0.00000 -0.01928 -0.01946 2.47090 D40 0.44258 -0.01468 0.00000 0.01291 0.01301 0.45558 Item Value Threshold Converged? Maximum Force 0.150035 0.000450 NO RMS Force 0.031570 0.000300 NO Maximum Displacement 0.099796 0.001800 NO RMS Displacement 0.025666 0.001200 NO Predicted change in Energy=-7.803375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764417 0.721793 -0.098118 2 6 0 0.712724 -0.682845 -0.116119 3 6 0 1.889988 -1.436855 -0.027927 4 6 0 3.123252 -0.788616 0.079108 5 6 0 3.180385 0.611378 0.100984 6 6 0 2.006226 1.364172 0.014526 7 1 0 1.845502 -2.524571 -0.045217 8 1 0 4.039266 -1.372906 0.145224 9 1 0 4.141959 1.115380 0.184894 10 1 0 2.050477 2.452295 0.030748 11 16 0 -1.811057 0.056191 0.055426 12 8 0 -2.728549 0.149700 -1.044985 13 8 0 -2.261378 0.058888 1.415605 14 6 0 -0.616851 -1.312433 -0.243109 15 1 0 -0.791426 -1.750970 -1.242986 16 1 0 -0.782005 -2.145041 0.462515 17 6 0 -0.504021 1.457888 -0.197055 18 1 0 -0.694919 2.185915 0.590005 19 1 0 -0.730084 1.881045 -1.175852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405704 0.000000 3 C 2.435488 1.400807 0.000000 4 C 2.806572 2.420733 1.397359 0.000000 5 C 2.426671 2.794905 2.424253 1.401330 0.000000 6 C 1.402651 2.424973 2.803760 2.426193 1.397434 7 H 3.422050 2.163370 1.088762 2.159084 3.411373 8 H 3.895076 3.407399 2.157190 1.088508 2.162642 9 H 3.412154 3.883796 3.410362 2.161979 1.088891 10 H 2.159906 3.411781 3.892902 3.414189 2.161156 11 S 2.664520 2.635350 3.991725 5.006163 5.022430 12 O 3.663968 3.660367 4.988232 6.032214 6.036712 13 O 3.447642 3.426605 4.642722 5.612372 5.625500 14 C 2.463128 1.476576 2.519132 3.790327 4.270650 15 H 3.137823 2.161756 2.960578 4.242495 4.812715 16 H 3.305219 2.169574 2.807420 4.151858 4.840360 17 C 1.469884 2.463687 3.760243 4.275530 3.792130 18 H 2.178721 3.272591 4.493111 4.866958 4.211446 19 H 2.176904 3.127021 4.380751 4.852856 4.305129 6 7 8 9 10 6 C 0.000000 7 H 3.892522 0.000000 8 H 3.412028 2.484995 0.000000 9 H 2.156914 4.309978 2.490720 0.000000 10 H 1.089142 4.981664 4.312835 2.487046 0.000000 11 S 4.035361 4.476705 6.023011 6.047896 4.544598 12 O 5.001560 5.391958 7.038342 7.046207 5.412785 13 O 4.677524 5.067023 6.584984 6.605569 5.122335 14 C 3.756478 2.751658 4.672675 5.359453 4.621992 15 H 4.371763 2.997749 5.040402 5.881590 5.231276 16 H 4.504387 2.702892 4.893007 5.912093 5.417091 17 C 2.520891 4.626369 5.363955 4.674220 2.750673 18 H 2.881426 5.389427 5.939322 4.970467 2.814413 19 H 3.028457 5.226991 5.922850 5.116120 3.084434 11 12 13 14 15 11 S 0.000000 12 O 1.435772 0.000000 13 O 1.432788 2.506192 0.000000 14 C 1.840756 2.690745 2.708564 0.000000 15 H 2.447724 2.721066 3.536163 1.105688 0.000000 16 H 2.463756 3.365625 2.820324 1.103819 1.750461 17 C 1.933092 2.716407 2.765171 2.773000 3.387232 18 H 2.463182 3.309836 2.767608 3.597028 4.343758 19 H 2.452477 2.647365 3.518631 3.328834 3.633154 16 17 18 19 16 H 0.000000 17 C 3.673337 0.000000 18 H 4.333708 1.089003 0.000000 19 H 4.346989 1.090051 1.792326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702291 0.719632 -0.107252 2 6 0 0.693298 -0.686036 -0.111819 3 6 0 1.893423 -1.403037 -0.023109 4 6 0 3.106923 -0.716618 0.071007 5 6 0 3.121515 0.684610 0.079462 6 6 0 1.924540 1.400507 -0.007519 7 1 0 1.881988 -2.491718 -0.029972 8 1 0 4.040639 -1.272137 0.137504 9 1 0 4.067725 1.218385 0.153313 10 1 0 1.935723 2.489576 -0.001727 11 16 0 -1.850878 -0.022460 0.066807 12 8 0 -2.776571 0.032632 -1.029321 13 8 0 -2.293907 -0.020499 1.429380 14 6 0 -0.617140 -1.356931 -0.225529 15 1 0 -0.783541 -1.810074 -1.220274 16 1 0 -0.753149 -2.187417 0.488762 17 6 0 -0.588475 1.415853 -0.206032 18 1 0 -0.797307 2.145203 0.575227 19 1 0 -0.832467 1.822602 -1.187476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4823933 0.6693214 0.5952938 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 339.9304945173 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001903 -0.000466 -0.003081 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.890916865323E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9974 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 0.010142672 0.009927117 -0.000600517 2 6 0.005613835 -0.008173216 -0.001444858 3 6 0.001030359 0.000345329 0.000166248 4 6 -0.000668205 0.001841351 0.000040092 5 6 -0.000817638 -0.001418620 -0.000052655 6 6 -0.000157562 0.000201028 -0.000085624 7 1 -0.000291636 0.000258246 0.000038461 8 1 0.000105441 0.000134764 0.000052184 9 1 0.000009314 -0.000120065 0.000033860 10 1 -0.000006330 -0.000123875 0.000011562 11 16 0.053172511 0.016006618 -0.014653095 12 8 -0.004435750 -0.002646680 -0.000185255 13 8 -0.002599504 -0.001522729 0.001864466 14 6 -0.028608608 0.013279713 0.005967558 15 1 0.001590415 -0.000263172 -0.000870939 16 1 0.001705313 -0.000248004 0.000780627 17 6 -0.045625135 -0.041078138 0.011625708 18 1 0.005144310 0.007198253 0.000152201 19 1 0.004696198 0.006402080 -0.002840026 ------------------------------------------------------------------- Cartesian Forces: Max 0.053172511 RMS 0.012381861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.095274554 RMS 0.020348111 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -1.57459 0.00062 0.01173 0.01285 0.01346 Eigenvalues --- 0.01676 0.01842 0.02195 0.02627 0.02708 Eigenvalues --- 0.03104 0.03353 0.04721 0.06286 0.08318 Eigenvalues --- 0.08679 0.08793 0.09333 0.10914 0.11047 Eigenvalues --- 0.11141 0.11427 0.11961 0.12499 0.13400 Eigenvalues --- 0.15250 0.15669 0.16427 0.18890 0.21612 Eigenvalues --- 0.25176 0.25335 0.26211 0.26356 0.26480 Eigenvalues --- 0.26951 0.27768 0.28190 0.30512 0.32943 Eigenvalues --- 0.39150 0.39781 0.44767 0.48785 0.52360 Eigenvalues --- 0.52760 0.53286 0.53820 0.64669 0.70050 Eigenvalues --- 7.34753 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.37138 0.31223 -0.27108 0.25701 0.21615 D2 D15 D7 D9 D20 1 -0.21540 0.20508 -0.19512 0.18367 -0.17933 RFO step: Lambda0=6.951603123D-04 Lambda=-2.68912218D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06206576 RMS(Int)= 0.00446584 Iteration 2 RMS(Cart)= 0.00452582 RMS(Int)= 0.00260843 Iteration 3 RMS(Cart)= 0.00006202 RMS(Int)= 0.00260807 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00260807 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00260807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65640 -0.02903 0.00000 0.02375 0.02387 2.68027 R2 2.65063 -0.00470 0.00000 -0.01865 -0.01860 2.63203 R3 2.77768 0.01652 0.00000 0.04611 0.04611 2.82378 R4 2.64714 -0.00718 0.00000 -0.01934 -0.01926 2.62788 R5 2.79033 -0.02863 0.00000 0.01185 0.01185 2.80217 R6 2.64062 0.00365 0.00000 0.01146 0.01141 2.65204 R7 2.05746 -0.00025 0.00000 -0.00162 -0.00162 2.05584 R8 2.64813 0.00915 0.00000 -0.00852 -0.00864 2.63949 R9 2.05698 0.00002 0.00000 0.00106 0.00106 2.05804 R10 2.64077 0.00611 0.00000 0.01177 0.01169 2.65246 R11 2.05771 -0.00004 0.00000 0.00075 0.00075 2.05845 R12 2.05818 -0.00012 0.00000 -0.00110 -0.00110 2.05708 R13 2.71322 0.00280 0.00000 0.01665 0.01665 2.72986 R14 2.70758 0.00258 0.00000 0.01571 0.01571 2.72329 R15 3.47852 -0.02323 0.00000 -0.07735 -0.07735 3.40118 R16 2.08945 0.00064 0.00000 0.01131 0.01131 2.10076 R17 2.08592 0.00043 0.00000 0.00807 0.00807 2.09398 R18 2.05792 0.00402 0.00000 0.03177 0.03177 2.08969 R19 2.05990 0.00406 0.00000 0.02946 0.02946 2.08935 A1 2.08428 0.00378 0.00000 0.00154 0.00154 2.08582 A2 2.05761 -0.05105 0.00000 -0.03817 -0.03857 2.01904 A3 2.14130 0.04726 0.00000 0.03671 0.03629 2.17759 A4 2.10151 0.02195 0.00000 0.01186 0.01169 2.11320 A5 2.04910 -0.09527 0.00000 -0.07136 -0.07186 1.97724 A6 2.13253 0.07334 0.00000 0.05901 0.05828 2.19081 A7 2.09075 -0.01802 0.00000 -0.01586 -0.01573 2.07503 A8 2.09718 0.00871 0.00000 0.01067 0.01060 2.10779 A9 2.09524 0.00932 0.00000 0.00519 0.00513 2.10037 A10 2.09513 0.00077 0.00000 0.00640 0.00633 2.10146 A11 2.09249 -0.00021 0.00000 -0.00599 -0.00595 2.08653 A12 2.09556 -0.00056 0.00000 -0.00041 -0.00038 2.09518 A13 2.09782 0.00358 0.00000 0.00776 0.00767 2.10549 A14 2.09396 -0.00191 0.00000 -0.00066 -0.00061 2.09335 A15 2.09141 -0.00168 0.00000 -0.00711 -0.00706 2.08434 A16 2.09686 -0.01205 0.00000 -0.01163 -0.01156 2.08530 A17 2.08830 0.00602 0.00000 0.01319 0.01314 2.10144 A18 2.09802 0.00604 0.00000 -0.00154 -0.00158 2.09643 A19 2.12541 -0.00168 0.00000 -0.04299 -0.04398 2.08143 A20 1.91633 -0.00133 0.00000 -0.00984 -0.01045 1.90587 A21 1.93828 -0.00132 0.00000 -0.00702 -0.00763 1.93065 A22 1.82678 -0.09187 0.00000 -0.00760 -0.00774 1.81905 A23 1.97040 0.02392 0.00000 -0.01343 -0.01360 1.95680 A24 1.98381 0.02444 0.00000 0.00792 0.00731 1.99111 A25 1.91678 0.01964 0.00000 0.03982 0.03983 1.95661 A26 1.93916 0.03865 0.00000 0.05047 0.05021 1.98937 A27 1.82894 -0.01059 0.00000 -0.07144 -0.07210 1.75684 A28 2.02351 -0.00608 0.00000 -0.06820 -0.07658 1.94693 A29 2.01951 -0.00565 0.00000 -0.07049 -0.07893 1.94058 A30 1.93167 -0.00018 0.00000 -0.08077 -0.09724 1.83443 D1 -0.00448 0.00336 0.00000 0.00678 0.00690 0.00242 D2 -3.13631 0.00039 0.00000 0.06250 0.06044 -3.07587 D3 3.13916 0.00753 0.00000 -0.03576 -0.03441 3.10475 D4 0.00733 0.00456 0.00000 0.01996 0.01913 0.02646 D5 0.00570 -0.00134 0.00000 -0.01600 -0.01642 -0.01072 D6 -3.13957 0.00034 0.00000 -0.00943 -0.00962 3.13399 D7 -3.13805 -0.00583 0.00000 0.02857 0.02881 -3.10924 D8 -0.00013 -0.00416 0.00000 0.03515 0.03561 0.03547 D9 2.19761 0.00454 0.00000 0.10218 0.09546 2.29308 D10 -1.78059 -0.00852 0.00000 -0.17442 -0.16796 -1.94854 D11 -0.94186 0.00891 0.00000 0.05821 0.05174 -0.89011 D12 1.36313 -0.00415 0.00000 -0.21840 -0.21167 1.15145 D13 0.00042 -0.00319 0.00000 0.00677 0.00714 0.00756 D14 -3.13843 -0.00167 0.00000 0.00553 0.00609 -3.13234 D15 3.13178 -0.00105 0.00000 -0.05244 -0.05408 3.07770 D16 -0.00707 0.00047 0.00000 -0.05368 -0.05513 -0.06220 D17 -0.22232 0.01677 0.00000 0.02971 0.02994 -0.19237 D18 1.86178 -0.00464 0.00000 0.06593 0.06591 1.92769 D19 -2.34123 0.01691 0.00000 -0.03198 -0.03158 -2.37282 D20 2.92922 0.01408 0.00000 0.08679 0.08662 3.01584 D21 -1.26987 -0.00734 0.00000 0.12301 0.12258 -1.14729 D22 0.81030 0.01422 0.00000 0.02510 0.02509 0.83539 D23 0.00244 0.00088 0.00000 -0.01124 -0.01168 -0.00924 D24 -3.13892 0.00103 0.00000 -0.00625 -0.00632 3.13794 D25 3.14129 -0.00063 0.00000 -0.00999 -0.01063 3.13067 D26 -0.00007 -0.00049 0.00000 -0.00500 -0.00527 -0.00534 D27 -0.00121 0.00119 0.00000 0.00207 0.00219 0.00098 D28 3.14109 -0.00028 0.00000 0.00547 0.00578 -3.13631 D29 3.14014 0.00105 0.00000 -0.00293 -0.00319 3.13695 D30 -0.00073 -0.00043 0.00000 0.00047 0.00040 -0.00033 D31 -0.00288 -0.00095 0.00000 0.01162 0.01200 0.00912 D32 -3.14078 -0.00264 0.00000 0.00497 0.00519 -3.13558 D33 3.13799 0.00052 0.00000 0.00823 0.00843 -3.13676 D34 0.00010 -0.00116 0.00000 0.00158 0.00162 0.00172 D35 2.18933 0.00057 0.00000 0.05378 0.05337 2.24270 D36 0.06953 0.01536 0.00000 0.05314 0.05298 0.12251 D37 -1.94578 -0.00602 0.00000 0.08702 0.08685 -1.85893 D38 -1.69249 -0.00438 0.00000 -0.02413 -0.02405 -1.71654 D39 2.47090 0.01041 0.00000 -0.02477 -0.02444 2.44646 D40 0.45558 -0.01098 0.00000 0.00911 0.00943 0.46501 Item Value Threshold Converged? Maximum Force 0.095275 0.000450 NO RMS Force 0.020348 0.000300 NO Maximum Displacement 0.184399 0.001800 NO RMS Displacement 0.062283 0.001200 NO Predicted change in Energy=-1.581437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748246 0.691411 -0.045483 2 6 0 0.727078 -0.726663 -0.062824 3 6 0 1.905876 -1.462808 -0.014542 4 6 0 3.129332 -0.779512 0.061534 5 6 0 3.159391 0.616837 0.077001 6 6 0 1.969219 1.358571 0.018040 7 1 0 1.884200 -2.550270 -0.036765 8 1 0 4.058888 -1.345419 0.103334 9 1 0 4.113550 1.139509 0.131234 10 1 0 2.002787 2.446591 0.024990 11 16 0 -1.727717 0.121164 0.007174 12 8 0 -2.651095 0.191473 -1.101539 13 8 0 -2.240155 0.153741 1.353696 14 6 0 -0.635119 -1.290736 -0.221166 15 1 0 -0.775910 -1.772553 -1.213056 16 1 0 -0.852990 -2.142536 0.453242 17 6 0 -0.583745 1.360308 -0.151575 18 1 0 -0.708571 2.141684 0.620887 19 1 0 -0.689359 1.889619 -1.116516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418337 0.000000 3 C 2.445756 1.390614 0.000000 4 C 2.800828 2.406052 1.403398 0.000000 5 C 2.415406 2.782210 2.429939 1.396758 0.000000 6 C 1.392808 2.428509 2.822278 2.432931 1.403623 7 H 3.434962 2.159897 1.087905 2.166933 3.416083 8 H 3.889881 3.392849 2.159429 1.089069 2.158758 9 H 3.399602 3.871492 3.415718 2.157820 1.089287 10 H 2.158587 3.421211 3.910799 3.417335 2.165280 11 S 2.541328 2.598024 3.963892 4.940152 4.912677 12 O 3.594539 3.651568 4.968319 5.975692 5.944043 13 O 3.343251 3.403837 4.655629 5.601074 5.567720 14 C 2.423524 1.482846 2.555183 3.809510 4.257470 15 H 3.123683 2.162381 2.953703 4.226302 4.781217 16 H 3.293013 2.183491 2.879617 4.227311 4.884148 17 C 1.494282 2.466086 3.766560 4.290826 3.823096 18 H 2.160938 3.279628 4.497939 4.855487 4.193101 19 H 2.156275 3.156183 4.380452 4.805670 4.225794 6 7 8 9 10 6 C 0.000000 7 H 3.910150 0.000000 8 H 3.418414 2.490092 0.000000 9 H 2.158462 4.314243 2.485686 0.000000 10 H 1.088560 4.998649 4.314282 2.484969 0.000000 11 S 3.898542 4.492709 5.970335 5.930668 4.395974 12 O 4.895189 5.405534 6.988392 6.941104 5.292754 13 O 4.577600 5.123999 6.594605 6.544900 5.002517 14 C 3.722718 2.822658 4.705528 5.346040 4.581131 15 H 4.342266 3.010763 5.028976 5.847568 5.201451 16 H 4.517966 2.810438 4.988424 5.961714 5.422080 17 C 2.558593 4.625641 5.379589 4.710978 2.810931 18 H 2.854338 5.400870 5.929284 4.949440 2.792762 19 H 2.938922 5.244205 5.873615 5.018713 2.976727 11 12 13 14 15 11 S 0.000000 12 O 1.444581 0.000000 13 O 1.441102 2.489673 0.000000 14 C 1.799825 2.652576 2.672610 0.000000 15 H 2.445621 2.717747 3.527441 1.111672 0.000000 16 H 2.467480 3.331384 2.829829 1.108087 1.708619 17 C 1.693916 2.557840 2.542703 2.652455 3.313380 18 H 2.344739 3.247071 2.614321 3.534962 4.323093 19 H 2.338441 2.594675 3.394141 3.304430 3.664467 16 17 18 19 16 H 0.000000 17 C 3.564858 0.000000 18 H 4.289930 1.105815 0.000000 19 H 4.330034 1.105639 1.755698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658623 0.689569 -0.062093 2 6 0 0.710475 -0.727670 -0.041407 3 6 0 1.926226 -1.400823 0.009792 4 6 0 3.113643 -0.653884 0.050387 5 6 0 3.071767 0.742072 0.028280 6 6 0 1.844234 1.419930 -0.033582 7 1 0 1.960440 -2.488167 0.016811 8 1 0 4.071631 -1.170041 0.094097 9 1 0 3.998282 1.314257 0.055115 10 1 0 1.821671 2.508024 -0.056050 11 16 0 -1.783727 -0.005209 0.040663 12 8 0 -2.723542 -0.012613 -1.056381 13 8 0 -2.279980 0.037791 1.392942 14 6 0 -0.622689 -1.364945 -0.165443 15 1 0 -0.751033 -1.880236 -1.142079 16 1 0 -0.787690 -2.208071 0.534393 17 6 0 -0.707367 1.286157 -0.167124 18 1 0 -0.862523 2.080896 0.585965 19 1 0 -0.852442 1.782827 -1.144216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5458115 0.6870037 0.6102507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2366368234 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.011732 0.000377 -0.006896 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.957080117144E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010223426 0.003360219 -0.002556748 2 6 -0.003372939 -0.000290843 -0.004644165 3 6 0.001773840 0.001055501 0.001335498 4 6 -0.000382889 0.001095167 0.000197757 5 6 -0.000430056 -0.000801855 -0.000019219 6 6 0.000100326 0.000774074 0.001522131 7 1 -0.000220050 0.000036783 0.000073383 8 1 0.000142047 0.000028944 0.000059824 9 1 0.000027500 -0.000003728 0.000000825 10 1 0.000144078 0.000024881 -0.000033304 11 16 -0.020364126 -0.031878563 0.001774962 12 8 -0.004783635 -0.003351618 -0.003854561 13 8 -0.005344090 -0.004986561 0.006166099 14 6 -0.010610224 -0.004325660 0.001324378 15 1 0.000722023 0.002311612 -0.000617728 16 1 0.000959471 0.003084511 0.002827445 17 6 0.027507247 0.021657271 -0.001860291 18 1 0.001695268 0.006107321 0.002407410 19 1 0.002212783 0.006102546 -0.004103696 ------------------------------------------------------------------- Cartesian Forces: Max 0.031878563 RMS 0.007531204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.133571709 RMS 0.027288847 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -1.54241 -0.00021 0.01176 0.01276 0.01305 Eigenvalues --- 0.01566 0.01857 0.02456 0.02687 0.03096 Eigenvalues --- 0.03186 0.03358 0.04708 0.07150 0.08257 Eigenvalues --- 0.08706 0.08887 0.09500 0.10914 0.11015 Eigenvalues --- 0.11143 0.11377 0.11706 0.13398 0.14016 Eigenvalues --- 0.15219 0.15670 0.16428 0.20785 0.22429 Eigenvalues --- 0.25334 0.25837 0.26226 0.26463 0.26490 Eigenvalues --- 0.27049 0.27783 0.28190 0.30931 0.32825 Eigenvalues --- 0.38948 0.39589 0.44811 0.48797 0.52355 Eigenvalues --- 0.52745 0.53276 0.53823 0.64719 0.70090 Eigenvalues --- 6.93065 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.35482 0.29547 -0.27563 0.24310 0.21497 D15 A28 A29 D2 D7 1 0.20511 -0.19930 -0.19667 -0.19359 -0.19170 RFO step: Lambda0=2.095356654D-03 Lambda=-1.36819111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.08483762 RMS(Int)= 0.02245928 Iteration 2 RMS(Cart)= 0.03346179 RMS(Int)= 0.00354660 Iteration 3 RMS(Cart)= 0.00106289 RMS(Int)= 0.00341006 Iteration 4 RMS(Cart)= 0.00001786 RMS(Int)= 0.00341005 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00341005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68027 0.05313 0.00000 -0.00333 -0.00329 2.67698 R2 2.63203 0.00496 0.00000 0.00219 0.00220 2.63423 R3 2.82378 -0.01259 0.00000 -0.01282 -0.01282 2.81096 R4 2.62788 0.01042 0.00000 0.00962 0.00965 2.63753 R5 2.80217 0.05029 0.00000 0.01729 0.01729 2.81946 R6 2.65204 -0.00480 0.00000 -0.00282 -0.00283 2.64921 R7 2.05584 -0.00003 0.00000 0.00180 0.00180 2.05765 R8 2.63949 -0.01534 0.00000 -0.00111 -0.00115 2.63834 R9 2.05804 0.00011 0.00000 0.00038 0.00038 2.05842 R10 2.65246 -0.01034 0.00000 -0.00334 -0.00337 2.64909 R11 2.05845 0.00002 0.00000 0.00007 0.00007 2.05852 R12 2.05708 0.00003 0.00000 -0.00001 -0.00001 2.05707 R13 2.72986 0.00585 0.00000 -0.00370 -0.00370 2.72616 R14 2.72329 0.00755 0.00000 0.00778 0.00778 2.73106 R15 3.40118 -0.01252 0.00000 -0.00089 -0.00089 3.40029 R16 2.10076 -0.00054 0.00000 -0.03347 -0.03347 2.06729 R17 2.09398 -0.00084 0.00000 0.02439 0.02439 2.11838 R18 2.08969 0.00581 0.00000 0.00322 0.00322 2.09291 R19 2.08935 0.00629 0.00000 -0.00143 -0.00143 2.08792 A1 2.08582 -0.00266 0.00000 0.01497 0.01504 2.10086 A2 2.01904 0.06746 0.00000 -0.00410 -0.00412 2.01492 A3 2.17759 -0.06488 0.00000 -0.01091 -0.01096 2.16663 A4 2.11320 -0.03647 0.00000 -0.02430 -0.02436 2.08884 A5 1.97724 0.13357 0.00000 0.06136 0.06104 2.03828 A6 2.19081 -0.09716 0.00000 -0.03904 -0.03916 2.15165 A7 2.07503 0.02582 0.00000 0.01494 0.01495 2.08998 A8 2.10779 -0.01313 0.00000 -0.00685 -0.00688 2.10091 A9 2.10037 -0.01268 0.00000 -0.00808 -0.00812 2.09225 A10 2.10146 0.00164 0.00000 -0.00048 -0.00051 2.10095 A11 2.08653 -0.00071 0.00000 -0.00025 -0.00024 2.08630 A12 2.09518 -0.00092 0.00000 0.00072 0.00074 2.09592 A13 2.10549 -0.00364 0.00000 -0.00561 -0.00567 2.09982 A14 2.09335 0.00180 0.00000 0.00291 0.00294 2.09628 A15 2.08434 0.00184 0.00000 0.00271 0.00274 2.08708 A16 2.08530 0.01533 0.00000 0.00038 0.00038 2.08568 A17 2.10144 -0.00752 0.00000 -0.00065 -0.00065 2.10079 A18 2.09643 -0.00780 0.00000 0.00026 0.00026 2.09669 A19 2.08143 0.00148 0.00000 -0.00070 -0.00058 2.08086 A20 1.90587 -0.00526 0.00000 0.02858 0.02866 1.93453 A21 1.93065 -0.00649 0.00000 -0.04537 -0.04530 1.88535 A22 1.81905 0.11579 0.00000 -0.02885 -0.04234 1.77671 A23 1.95680 -0.03444 0.00000 0.08430 0.08007 2.03687 A24 1.99111 -0.03761 0.00000 -0.13506 -0.14921 1.84190 A25 1.95661 -0.02608 0.00000 0.14366 0.14127 2.09789 A26 1.98937 -0.04580 0.00000 -0.13257 -0.14602 1.84335 A27 1.75684 0.01702 0.00000 0.07912 0.08838 1.84522 A28 1.94693 -0.00318 0.00000 0.01490 0.01483 1.96176 A29 1.94058 -0.00350 0.00000 0.02876 0.02869 1.96927 A30 1.83443 -0.00148 0.00000 -0.02759 -0.02773 1.80670 D1 0.00242 -0.00291 0.00000 -0.01105 -0.01101 -0.00858 D2 -3.07587 0.00137 0.00000 0.02250 0.02326 -3.05261 D3 3.10475 -0.00647 0.00000 -0.01242 -0.01248 3.09228 D4 0.02646 -0.00219 0.00000 0.02112 0.02179 0.04825 D5 -0.01072 0.00229 0.00000 0.00191 0.00215 -0.00857 D6 3.13399 0.00069 0.00000 0.00584 0.00588 3.13987 D7 -3.10924 0.00286 0.00000 0.00318 0.00352 -3.10572 D8 0.03547 0.00126 0.00000 0.00710 0.00724 0.04272 D9 2.29308 0.00360 0.00000 -0.09615 -0.09617 2.19691 D10 -1.94854 -0.00252 0.00000 -0.10272 -0.10262 -2.05117 D11 -0.89011 0.00164 0.00000 -0.09694 -0.09703 -0.98715 D12 1.15145 -0.00448 0.00000 -0.10350 -0.10349 1.04797 D13 0.00756 0.00147 0.00000 0.01553 0.01533 0.02290 D14 -3.13234 -0.00046 0.00000 0.00381 0.00341 -3.12893 D15 3.07770 0.00571 0.00000 -0.01846 -0.01742 3.06029 D16 -0.06220 0.00378 0.00000 -0.03018 -0.02934 -0.09154 D17 -0.19237 -0.01465 0.00000 0.00948 0.01441 -0.17796 D18 1.92769 0.00813 0.00000 0.21105 0.21332 2.14101 D19 -2.37282 -0.01723 0.00000 0.28118 0.27344 -2.09938 D20 3.01584 -0.01330 0.00000 0.04390 0.04920 3.06503 D21 -1.14729 0.00948 0.00000 0.24548 0.24811 -0.89918 D22 0.83539 -0.01588 0.00000 0.31560 0.30822 1.14362 D23 -0.00924 0.00038 0.00000 -0.01113 -0.01102 -0.02026 D24 3.13794 -0.00072 0.00000 -0.01010 -0.01015 3.12779 D25 3.13067 0.00230 0.00000 0.00054 0.00084 3.13151 D26 -0.00534 0.00120 0.00000 0.00157 0.00171 -0.00362 D27 0.00098 -0.00108 0.00000 0.00218 0.00205 0.00303 D28 -3.13631 -0.00058 0.00000 0.00150 0.00140 -3.13490 D29 3.13695 0.00003 0.00000 0.00115 0.00117 3.13812 D30 -0.00033 0.00054 0.00000 0.00047 0.00053 0.00020 D31 0.00912 -0.00032 0.00000 0.00233 0.00225 0.01136 D32 -3.13558 0.00128 0.00000 -0.00159 -0.00148 -3.13706 D33 -3.13676 -0.00082 0.00000 0.00300 0.00289 -3.13388 D34 0.00172 0.00077 0.00000 -0.00091 -0.00083 0.00089 D35 2.24270 0.00621 0.00000 -0.01075 -0.01477 2.22792 D36 0.12251 -0.01100 0.00000 -0.17292 -0.17658 -0.05407 D37 -1.85893 0.01387 0.00000 -0.28380 -0.27602 -2.13495 D38 -1.71654 -0.00160 0.00000 -0.02529 -0.02937 -1.74591 D39 2.44646 -0.01881 0.00000 -0.18745 -0.19118 2.25528 D40 0.46501 0.00606 0.00000 -0.29833 -0.29062 0.17440 Item Value Threshold Converged? Maximum Force 0.133572 0.000450 NO RMS Force 0.027289 0.000300 NO Maximum Displacement 0.426185 0.001800 NO RMS Displacement 0.091557 0.001200 NO Predicted change in Energy=-7.646943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752203 0.706158 -0.044274 2 6 0 0.699509 -0.709124 -0.075063 3 6 0 1.884817 -1.445598 -0.048936 4 6 0 3.115669 -0.779847 0.035356 5 6 0 3.162966 0.615097 0.068859 6 6 0 1.979145 1.364457 0.022170 7 1 0 1.857896 -2.533558 -0.084039 8 1 0 4.037955 -1.358459 0.068571 9 1 0 4.122120 1.128067 0.128100 10 1 0 2.019638 2.452036 0.044210 11 16 0 -1.733729 0.091419 -0.070703 12 8 0 -2.637864 0.201041 -1.189487 13 8 0 -2.271072 0.063100 1.270608 14 6 0 -0.644857 -1.327934 -0.264295 15 1 0 -0.761383 -1.998080 -1.121076 16 1 0 -0.813261 -1.963514 0.643619 17 6 0 -0.561546 1.396919 -0.142067 18 1 0 -0.727051 2.108813 0.690047 19 1 0 -0.647249 2.029416 -1.043933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416598 0.000000 3 C 2.431643 1.395719 0.000000 4 C 2.792941 2.419715 1.401901 0.000000 5 C 2.415133 2.800517 2.427758 1.396148 0.000000 6 C 1.393973 2.438578 2.812537 2.426912 1.401838 7 H 3.423434 2.161134 1.088859 2.161423 3.411835 8 H 3.882209 3.404041 2.158103 1.089269 2.158827 9 H 3.400597 3.889835 3.414765 2.159093 1.089323 10 H 2.159238 3.427812 3.901077 3.412686 2.163827 11 S 2.560949 2.561549 3.931510 4.928185 4.926595 12 O 3.613753 3.634336 4.946404 5.963683 5.950168 13 O 3.358962 3.351344 4.613975 5.590472 5.592644 14 C 2.477441 1.491996 2.541549 3.812052 4.287875 15 H 3.280755 2.211279 2.908108 4.225276 4.862629 16 H 3.170335 2.092480 2.833283 4.148197 4.773884 17 C 1.487498 2.455640 3.751435 4.276879 3.811525 18 H 2.166763 3.249806 4.472336 4.851749 4.212991 19 H 2.169976 3.201885 4.413287 4.818337 4.213827 6 7 8 9 10 6 C 0.000000 7 H 3.901347 0.000000 8 H 3.413961 2.481291 0.000000 9 H 2.158574 4.310361 2.488662 0.000000 10 H 1.088555 4.989865 4.312084 2.486034 0.000000 11 S 3.926155 4.448646 5.952637 5.950221 4.435479 12 O 4.913087 5.376978 6.970029 6.949302 5.318017 13 O 4.616976 5.062220 6.577959 6.581214 5.061744 14 C 3.770467 2.783845 4.694727 5.376800 4.634962 15 H 4.485997 2.867543 4.985782 5.931428 5.375453 16 H 4.388522 2.826573 4.922507 5.846505 5.280311 17 C 2.546201 4.615812 5.365807 4.699149 2.794723 18 H 2.885069 5.369616 5.925664 4.979168 2.842394 19 H 2.911476 5.293192 5.887827 4.993293 2.911176 11 12 13 14 15 11 S 0.000000 12 O 1.442621 0.000000 13 O 1.445217 2.491110 0.000000 14 C 1.799356 2.676905 2.633529 0.000000 15 H 2.532735 2.891711 3.499682 1.093960 0.000000 16 H 2.362259 3.372647 2.574002 1.120996 1.765796 17 C 1.755972 2.615017 2.587895 2.728865 3.538986 18 H 2.379500 3.289901 2.627926 3.567738 4.488644 19 H 2.425582 2.706786 3.443879 3.446685 4.029852 16 17 18 19 16 H 0.000000 17 C 3.460228 0.000000 18 H 4.073505 1.107519 0.000000 19 H 4.338074 1.104880 1.737630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674575 0.705915 -0.033529 2 6 0 0.677050 -0.710677 -0.030763 3 6 0 1.890783 -1.399665 -0.017415 4 6 0 3.096072 -0.684732 0.021001 5 6 0 3.089074 0.711398 0.021545 6 6 0 1.875824 1.412829 -0.012683 7 1 0 1.905983 -2.488375 -0.027055 8 1 0 4.041006 -1.226084 0.044392 9 1 0 4.028384 1.262546 0.045173 10 1 0 1.873883 2.501375 -0.016429 11 16 0 -1.785078 -0.005501 0.015996 12 8 0 -2.719430 0.042295 -1.082119 13 8 0 -2.288531 -0.022863 1.370576 14 6 0 -0.646003 -1.385622 -0.172300 15 1 0 -0.756526 -2.079935 -1.010430 16 1 0 -0.767351 -2.005549 0.753765 17 6 0 -0.667378 1.342542 -0.114260 18 1 0 -0.840825 2.067004 0.705294 19 1 0 -0.799600 1.949648 -1.027879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5188984 0.6880321 0.6087833 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 341.7738586423 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008862 0.000433 0.004174 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.958603930649E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003734167 0.002443366 -0.003022763 2 6 0.008412670 -0.004489773 -0.017150987 3 6 0.000577276 -0.000086462 0.002818810 4 6 -0.000607115 -0.000066784 0.000334113 5 6 -0.000431622 0.000140461 0.000153120 6 6 0.000597553 -0.000131203 0.002326300 7 1 -0.000332091 0.000066433 -0.000407782 8 1 0.000111009 0.000081628 -0.000102992 9 1 0.000056057 -0.000081484 -0.000120927 10 1 -0.000133264 0.000011720 -0.000287190 11 16 -0.009096014 -0.009454267 -0.010798126 12 8 -0.001538659 -0.001735003 -0.002161518 13 8 -0.002835941 -0.002748936 0.002859777 14 6 -0.001869733 0.012253205 0.030162137 15 1 -0.000597330 0.005176025 -0.003250798 16 1 -0.002718294 -0.007539063 -0.004396632 17 6 0.004071138 0.002433082 0.003606239 18 1 0.001993847 0.003374624 0.002045251 19 1 0.000606348 0.000352432 -0.002606031 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162137 RMS 0.005921861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050761148 RMS 0.008774274 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -1.54355 0.00079 0.01182 0.01277 0.01311 Eigenvalues --- 0.01560 0.01859 0.02682 0.03046 0.03109 Eigenvalues --- 0.03324 0.03581 0.05421 0.07133 0.08320 Eigenvalues --- 0.08742 0.08944 0.09485 0.10914 0.11039 Eigenvalues --- 0.11142 0.11398 0.11809 0.13395 0.14129 Eigenvalues --- 0.15199 0.15673 0.16419 0.20836 0.22432 Eigenvalues --- 0.25344 0.25885 0.26225 0.26470 0.26501 Eigenvalues --- 0.27054 0.27782 0.28190 0.30872 0.33214 Eigenvalues --- 0.38926 0.39623 0.44813 0.48797 0.52360 Eigenvalues --- 0.52740 0.53273 0.53803 0.64661 0.70063 Eigenvalues --- 6.85960 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.35654 0.29558 -0.27891 0.24441 0.20859 D2 D15 A28 D7 A29 1 -0.20005 0.19751 -0.19640 -0.19404 -0.19332 RFO step: Lambda0=2.700375325D-04 Lambda=-1.09417738D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09499339 RMS(Int)= 0.00617831 Iteration 2 RMS(Cart)= 0.00765924 RMS(Int)= 0.00181784 Iteration 3 RMS(Cart)= 0.00002318 RMS(Int)= 0.00181777 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00181777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67698 0.01232 0.00000 0.00486 0.00486 2.68184 R2 2.63423 0.00119 0.00000 -0.00091 -0.00091 2.63332 R3 2.81096 -0.00323 0.00000 0.00369 0.00369 2.81466 R4 2.63753 0.00215 0.00000 -0.00423 -0.00423 2.63330 R5 2.81946 0.01691 0.00000 0.00125 0.00125 2.82071 R6 2.64921 -0.00146 0.00000 0.00056 0.00056 2.64977 R7 2.05765 -0.00005 0.00000 -0.00034 -0.00034 2.05731 R8 2.63834 -0.00335 0.00000 -0.00035 -0.00035 2.63799 R9 2.05842 0.00005 0.00000 0.00019 0.00019 2.05861 R10 2.64909 -0.00268 0.00000 0.00102 0.00102 2.65011 R11 2.05852 0.00000 0.00000 0.00002 0.00002 2.05854 R12 2.05707 0.00000 0.00000 0.00005 0.00005 2.05712 R13 2.72616 0.00251 0.00000 0.00346 0.00346 2.72962 R14 2.73106 0.00376 0.00000 0.00180 0.00180 2.73286 R15 3.40029 -0.00393 0.00000 -0.01192 -0.01192 3.38837 R16 2.06729 -0.00056 0.00000 0.02059 0.02059 2.08788 R17 2.11838 0.00112 0.00000 -0.01363 -0.01363 2.10475 R18 2.09291 0.00341 0.00000 0.00327 0.00327 2.09618 R19 2.08792 0.00228 0.00000 0.00173 0.00173 2.08965 A1 2.10086 -0.00060 0.00000 -0.00456 -0.00458 2.09628 A2 2.01492 0.01450 0.00000 0.00512 0.00512 2.02004 A3 2.16663 -0.01387 0.00000 -0.00048 -0.00048 2.16615 A4 2.08884 -0.00829 0.00000 0.00603 0.00601 2.09485 A5 2.03828 0.03215 0.00000 -0.01880 -0.01879 2.01949 A6 2.15165 -0.02379 0.00000 0.01265 0.01265 2.16430 A7 2.08998 0.00592 0.00000 -0.00377 -0.00378 2.08619 A8 2.10091 -0.00332 0.00000 -0.00095 -0.00095 2.09996 A9 2.09225 -0.00260 0.00000 0.00466 0.00466 2.09691 A10 2.10095 0.00045 0.00000 0.00060 0.00059 2.10154 A11 2.08630 -0.00010 0.00000 0.00039 0.00039 2.08669 A12 2.09592 -0.00035 0.00000 -0.00099 -0.00099 2.09493 A13 2.09982 -0.00084 0.00000 0.00175 0.00175 2.10156 A14 2.09628 0.00032 0.00000 -0.00137 -0.00137 2.09492 A15 2.08708 0.00052 0.00000 -0.00039 -0.00039 2.08669 A16 2.08568 0.00336 0.00000 -0.00016 -0.00017 2.08551 A17 2.10079 -0.00183 0.00000 -0.00051 -0.00051 2.10028 A18 2.09669 -0.00153 0.00000 0.00069 0.00069 2.09739 A19 2.08086 0.00122 0.00000 0.00235 0.00233 2.08319 A20 1.93453 -0.00384 0.00000 -0.01931 -0.01932 1.91521 A21 1.88535 -0.00302 0.00000 0.00675 0.00674 1.89209 A22 1.77671 0.05076 0.00000 0.07561 0.06784 1.84455 A23 2.03687 -0.02250 0.00000 -0.09813 -0.09881 1.93806 A24 1.84190 -0.00295 0.00000 0.10500 0.09764 1.93954 A25 2.09789 -0.02277 0.00000 -0.10691 -0.10761 1.99028 A26 1.84335 -0.00476 0.00000 0.08573 0.07750 1.92084 A27 1.84522 0.00402 0.00000 -0.01782 -0.01258 1.83265 A28 1.96176 -0.00314 0.00000 -0.00736 -0.00736 1.95440 A29 1.96927 -0.00193 0.00000 -0.00201 -0.00201 1.96725 A30 1.80670 0.00102 0.00000 0.02171 0.02171 1.82841 D1 -0.00858 0.00039 0.00000 -0.01358 -0.01358 -0.02216 D2 -3.05261 0.00085 0.00000 -0.01294 -0.01295 -3.06556 D3 3.09228 0.00090 0.00000 -0.01176 -0.01178 3.08050 D4 0.04825 0.00136 0.00000 -0.01113 -0.01114 0.03711 D5 -0.00857 0.00029 0.00000 0.00848 0.00845 -0.00012 D6 3.13987 0.00016 0.00000 0.00394 0.00391 -3.13940 D7 -3.10572 -0.00099 0.00000 0.00638 0.00636 -3.09936 D8 0.04272 -0.00112 0.00000 0.00184 0.00183 0.04454 D9 2.19691 0.00207 0.00000 -0.05752 -0.05751 2.13939 D10 -2.05117 -0.00006 0.00000 -0.03616 -0.03616 -2.08732 D11 -0.98715 0.00298 0.00000 -0.05573 -0.05573 -1.04287 D12 1.04797 0.00086 0.00000 -0.03436 -0.03437 1.01360 D13 0.02290 -0.00078 0.00000 0.01041 0.01042 0.03332 D14 -3.12893 -0.00072 0.00000 0.00412 0.00414 -3.12478 D15 3.06029 0.00205 0.00000 0.00787 0.00786 3.06815 D16 -0.09154 0.00211 0.00000 0.00158 0.00159 -0.08995 D17 -0.17796 0.00490 0.00000 0.09401 0.09645 -0.08151 D18 2.14101 0.00196 0.00000 -0.05739 -0.05577 2.08524 D19 -2.09938 -0.00787 0.00000 -0.06139 -0.06546 -2.16484 D20 3.06503 0.00428 0.00000 0.09517 0.09762 -3.12053 D21 -0.89918 0.00134 0.00000 -0.05623 -0.05460 -0.95378 D22 1.14362 -0.00849 0.00000 -0.06023 -0.06429 1.07933 D23 -0.02026 0.00049 0.00000 -0.00237 -0.00236 -0.02262 D24 3.12779 0.00028 0.00000 -0.00220 -0.00220 3.12559 D25 3.13151 0.00044 0.00000 0.00392 0.00394 3.13545 D26 -0.00362 0.00022 0.00000 0.00409 0.00410 0.00048 D27 0.00303 0.00004 0.00000 -0.00266 -0.00265 0.00037 D28 -3.13490 -0.00018 0.00000 -0.00066 -0.00067 -3.13558 D29 3.13812 0.00026 0.00000 -0.00282 -0.00281 3.13532 D30 0.00020 0.00004 0.00000 -0.00083 -0.00083 -0.00063 D31 0.01136 -0.00047 0.00000 -0.00040 -0.00042 0.01094 D32 -3.13706 -0.00034 0.00000 0.00413 0.00411 -3.13295 D33 -3.13388 -0.00025 0.00000 -0.00239 -0.00239 -3.13627 D34 0.00089 -0.00012 0.00000 0.00215 0.00214 0.00303 D35 2.22792 -0.00391 0.00000 -0.18990 -0.19166 2.03626 D36 -0.05407 -0.00299 0.00000 -0.04173 -0.04329 -0.09736 D37 -2.13495 0.01031 0.00000 -0.01964 -0.01634 -2.15129 D38 -1.74591 -0.00776 0.00000 -0.19650 -0.19825 -1.94416 D39 2.25528 -0.00684 0.00000 -0.04833 -0.04988 2.20540 D40 0.17440 0.00646 0.00000 -0.02624 -0.02293 0.15147 Item Value Threshold Converged? Maximum Force 0.050761 0.000450 NO RMS Force 0.008774 0.000300 NO Maximum Displacement 0.495309 0.001800 NO RMS Displacement 0.094062 0.001200 NO Predicted change in Energy=-6.174867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767350 0.713112 -0.011157 2 6 0 0.715505 -0.705078 -0.020404 3 6 0 1.895623 -1.445873 -0.038573 4 6 0 3.129660 -0.780805 -0.006958 5 6 0 3.180242 0.614067 0.015166 6 6 0 1.997493 1.367525 0.006501 7 1 0 1.861308 -2.533771 -0.061524 8 1 0 4.052361 -1.359900 -0.005985 9 1 0 4.142421 1.124463 0.034017 10 1 0 2.041597 2.455173 0.015698 11 16 0 -1.788175 0.079873 -0.095288 12 8 0 -2.502256 0.164755 -1.348014 13 8 0 -2.533178 0.016004 1.142570 14 6 0 -0.647056 -1.302423 -0.141351 15 1 0 -0.728697 -1.923193 -1.051674 16 1 0 -0.856421 -1.998838 0.702265 17 6 0 -0.548108 1.408900 -0.073723 18 1 0 -0.699790 2.088489 0.789749 19 1 0 -0.645974 2.057929 -0.963648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419168 0.000000 3 C 2.436179 1.393480 0.000000 4 C 2.795051 2.415380 1.402199 0.000000 5 C 2.415068 2.795772 2.428268 1.395964 0.000000 6 C 1.393492 2.437192 2.815603 2.428437 1.402380 7 H 3.426591 2.158396 1.088680 2.164389 3.413846 8 H 3.884418 3.400531 2.158698 1.089371 2.158143 9 H 3.400346 3.885092 3.414674 2.158103 1.089333 10 H 2.158519 3.427392 3.904153 3.414081 2.164760 11 S 2.634156 2.624913 3.987667 4.993363 4.998273 12 O 3.574661 3.587916 4.863136 5.866088 5.860966 13 O 3.565183 3.525111 4.811076 5.833014 5.854220 14 C 2.465740 1.492655 2.548795 3.814935 4.283181 15 H 3.204830 2.152450 2.853290 4.157331 4.780757 16 H 3.240413 2.160327 2.903163 4.227936 4.857368 17 C 1.489452 2.463426 3.758030 4.280800 3.813170 18 H 2.164628 3.234722 4.462511 4.851008 4.222387 19 H 2.171004 3.221420 4.426298 4.819656 4.205086 6 7 8 9 10 6 C 0.000000 7 H 3.904264 0.000000 8 H 3.414891 2.486317 0.000000 9 H 2.158831 4.312224 2.486316 0.000000 10 H 1.088581 4.992797 4.312589 2.486882 0.000000 11 S 3.999962 4.488987 6.016044 6.023276 4.507940 12 O 4.850681 5.289403 6.862115 6.854398 5.268047 13 O 4.862535 5.221369 6.825073 6.857200 5.305464 14 C 3.760867 2.795439 4.701718 5.372114 4.623099 15 H 4.402348 2.839248 4.926386 5.847625 5.289981 16 H 4.467809 2.873252 5.000601 5.932114 5.357994 17 C 2.547202 4.620616 5.369838 4.700380 2.794505 18 H 2.899760 5.352493 5.925160 4.994746 2.872076 19 H 2.899271 5.308861 5.888381 4.979500 2.887900 11 12 13 14 15 11 S 0.000000 12 O 1.444451 0.000000 13 O 1.446168 2.495214 0.000000 14 C 1.793047 2.655261 2.635177 0.000000 15 H 2.459561 2.755514 3.439672 1.104857 0.000000 16 H 2.413565 3.404930 2.658001 1.113785 1.760210 17 C 1.817841 2.643938 2.712937 2.713971 3.477333 18 H 2.449982 3.394063 2.789442 3.516819 4.414212 19 H 2.443640 2.679109 3.488144 3.459500 3.982954 16 17 18 19 16 H 0.000000 17 C 3.508546 0.000000 18 H 4.091263 1.109248 0.000000 19 H 4.390548 1.105795 1.754489 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710453 0.713906 0.032770 2 6 0 0.701291 -0.705217 0.026206 3 6 0 1.902580 -1.410085 -0.016818 4 6 0 3.116355 -0.708019 -0.012783 5 6 0 3.125238 0.687780 0.006708 6 6 0 1.920355 1.405180 0.022949 7 1 0 1.900661 -2.498561 -0.037826 8 1 0 4.055936 -1.258997 -0.031248 9 1 0 4.071739 1.227018 0.004066 10 1 0 1.931766 2.493678 0.029993 11 16 0 -1.825997 0.003676 0.004943 12 8 0 -2.569344 0.064773 -1.232046 13 8 0 -2.541680 -0.080482 1.258783 14 6 0 -0.644903 -1.343626 -0.064419 15 1 0 -0.727495 -1.968171 -0.972070 16 1 0 -0.814768 -2.044565 0.784314 17 6 0 -0.626476 1.369563 -0.001928 18 1 0 -0.779840 2.045775 0.863895 19 1 0 -0.763204 2.013782 -0.890223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5192957 0.6701846 0.5952429 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 340.3519782655 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.009146 0.010447 0.002880 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.999976978885E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318916 0.000364464 -0.002113666 2 6 -0.001555941 0.001023475 -0.008411701 3 6 0.000079130 -0.000496757 0.003609572 4 6 -0.000106525 0.000206991 0.000026092 5 6 -0.000232674 -0.000089731 0.000155065 6 6 0.000270070 0.000031323 0.001601716 7 1 0.000067740 0.000082383 -0.000368291 8 1 -0.000035341 0.000048895 -0.000109335 9 1 -0.000020383 -0.000032713 -0.000038767 10 1 0.000020093 -0.000069390 -0.000236508 11 16 0.016575633 0.001969772 -0.005234166 12 8 -0.001450860 -0.000060088 0.000750906 13 8 0.002224856 0.003450712 -0.001621172 14 6 -0.002004774 0.004167718 0.009220630 15 1 -0.001866840 0.000479833 -0.001036606 16 1 0.000822531 -0.000757315 -0.002027529 17 6 -0.012420730 -0.009956815 0.007416832 18 1 0.000858321 -0.000270330 -0.001045783 19 1 0.001094611 -0.000092426 -0.000537288 ------------------------------------------------------------------- Cartesian Forces: Max 0.016575633 RMS 0.003877645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041080683 RMS 0.008647331 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -1.54686 0.00365 0.01141 0.01237 0.01285 Eigenvalues --- 0.01532 0.01850 0.02650 0.02811 0.03102 Eigenvalues --- 0.03323 0.03634 0.04845 0.07159 0.08602 Eigenvalues --- 0.08737 0.08926 0.09670 0.10914 0.11055 Eigenvalues --- 0.11141 0.11359 0.12133 0.13423 0.14120 Eigenvalues --- 0.15225 0.15673 0.16423 0.20851 0.22860 Eigenvalues --- 0.25384 0.25937 0.26226 0.26475 0.26527 Eigenvalues --- 0.27098 0.27795 0.28190 0.30973 0.33251 Eigenvalues --- 0.39098 0.39563 0.44865 0.48815 0.52366 Eigenvalues --- 0.52743 0.53273 0.53812 0.64911 0.70146 Eigenvalues --- 6.94636 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 -0.35991 -0.29642 0.27682 -0.24473 -0.21020 D15 D2 A28 D7 A29 1 -0.19935 0.19699 0.19532 0.19286 0.19232 RFO step: Lambda0=1.432452033D-04 Lambda=-2.99101626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03095176 RMS(Int)= 0.00083561 Iteration 2 RMS(Cart)= 0.00096003 RMS(Int)= 0.00020898 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00020898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68184 -0.01453 0.00000 -0.00386 -0.00385 2.67799 R2 2.63332 -0.00126 0.00000 0.00206 0.00207 2.63539 R3 2.81466 0.00418 0.00000 0.00058 0.00058 2.81524 R4 2.63330 -0.00270 0.00000 0.00306 0.00307 2.63636 R5 2.82071 -0.01676 0.00000 -0.00862 -0.00862 2.81209 R6 2.64977 0.00124 0.00000 -0.00138 -0.00138 2.64839 R7 2.05731 -0.00008 0.00000 -0.00034 -0.00034 2.05696 R8 2.63799 0.00398 0.00000 0.00133 0.00131 2.63930 R9 2.05861 -0.00006 0.00000 -0.00008 -0.00008 2.05853 R10 2.65011 0.00264 0.00000 -0.00177 -0.00177 2.64834 R11 2.05854 -0.00003 0.00000 0.00009 0.00009 2.05863 R12 2.05712 -0.00007 0.00000 -0.00006 -0.00006 2.05706 R13 2.72962 0.00006 0.00000 0.00556 0.00556 2.73518 R14 2.73286 -0.00269 0.00000 -0.00303 -0.00303 2.72983 R15 3.38837 -0.00707 0.00000 -0.04406 -0.04406 3.34431 R16 2.08788 0.00072 0.00000 0.01536 0.01536 2.10323 R17 2.10475 -0.00122 0.00000 -0.01001 -0.01001 2.09474 R18 2.09618 -0.00110 0.00000 0.00062 0.00062 2.09680 R19 2.08965 0.00028 0.00000 0.00498 0.00498 2.09463 A1 2.09628 0.00062 0.00000 0.00044 0.00044 2.09671 A2 2.02004 -0.01881 0.00000 -0.00100 -0.00105 2.01899 A3 2.16615 0.01828 0.00000 0.00111 0.00106 2.16721 A4 2.09485 0.01034 0.00000 0.00036 0.00032 2.09517 A5 2.01949 -0.03881 0.00000 -0.00052 -0.00060 2.01889 A6 2.16430 0.02868 0.00000 0.00205 0.00197 2.16627 A7 2.08619 -0.00760 0.00000 -0.00055 -0.00055 2.08564 A8 2.09996 0.00387 0.00000 0.00083 0.00081 2.10077 A9 2.09691 0.00375 0.00000 -0.00016 -0.00017 2.09674 A10 2.10154 -0.00024 0.00000 0.00018 0.00017 2.10172 A11 2.08669 0.00014 0.00000 0.00060 0.00061 2.08730 A12 2.09493 0.00010 0.00000 -0.00078 -0.00078 2.09415 A13 2.10156 0.00134 0.00000 0.00010 0.00009 2.10165 A14 2.09492 -0.00069 0.00000 -0.00076 -0.00076 2.09416 A15 2.08669 -0.00065 0.00000 0.00067 0.00068 2.08737 A16 2.08551 -0.00441 0.00000 -0.00022 -0.00021 2.08530 A17 2.10028 0.00223 0.00000 -0.00066 -0.00066 2.09962 A18 2.09739 0.00218 0.00000 0.00088 0.00088 2.09826 A19 2.08319 -0.00195 0.00000 -0.00916 -0.00918 2.07401 A20 1.91521 0.00139 0.00000 -0.01268 -0.01269 1.90251 A21 1.89209 0.00475 0.00000 0.03836 0.03834 1.93043 A22 1.84455 -0.04108 0.00000 -0.01323 -0.01403 1.83052 A23 1.93806 0.01573 0.00000 0.00846 0.00770 1.94576 A24 1.93954 0.00968 0.00000 0.02083 0.02011 1.95965 A25 1.99028 0.00592 0.00000 -0.04648 -0.04633 1.94395 A26 1.92084 0.01713 0.00000 0.06468 0.06461 1.98545 A27 1.83265 -0.00541 0.00000 -0.03104 -0.03028 1.80236 A28 1.95440 -0.00066 0.00000 -0.01011 -0.01019 1.94422 A29 1.96725 -0.00218 0.00000 -0.01595 -0.01602 1.95123 A30 1.82841 0.00058 0.00000 0.00342 0.00327 1.83168 D1 -0.02216 0.00183 0.00000 0.00724 0.00723 -0.01493 D2 -3.06556 -0.00212 0.00000 -0.01317 -0.01315 -3.07871 D3 3.08050 0.00471 0.00000 0.02220 0.02218 3.10269 D4 0.03711 0.00076 0.00000 0.00179 0.00180 0.03891 D5 -0.00012 -0.00094 0.00000 0.00101 0.00101 0.00090 D6 -3.13940 -0.00005 0.00000 -0.00034 -0.00034 -3.13974 D7 -3.09936 -0.00316 0.00000 -0.01522 -0.01522 -3.11458 D8 0.04454 -0.00227 0.00000 -0.01656 -0.01657 0.02797 D9 2.13939 -0.00036 0.00000 -0.04544 -0.04549 2.09390 D10 -2.08732 -0.00155 0.00000 -0.05880 -0.05874 -2.14606 D11 -1.04287 0.00216 0.00000 -0.02982 -0.02989 -1.07276 D12 1.01360 0.00097 0.00000 -0.04319 -0.04313 0.97047 D13 0.03332 -0.00164 0.00000 -0.01171 -0.01171 0.02161 D14 -3.12478 -0.00040 0.00000 -0.00355 -0.00356 -3.12834 D15 3.06815 -0.00142 0.00000 0.01031 0.01032 3.07847 D16 -0.08995 -0.00018 0.00000 0.01847 0.01848 -0.07148 D17 -0.08151 0.00882 0.00000 0.01894 0.01905 -0.06246 D18 2.08524 -0.00138 0.00000 -0.04173 -0.04177 2.04347 D19 -2.16484 0.00775 0.00000 -0.06197 -0.06203 -2.22687 D20 -3.12053 0.00607 0.00000 -0.00225 -0.00215 -3.12268 D21 -0.95378 -0.00414 0.00000 -0.06293 -0.06298 -1.01676 D22 1.07933 0.00499 0.00000 -0.08317 -0.08323 0.99609 D23 -0.02262 0.00051 0.00000 0.00808 0.00808 -0.01454 D24 3.12559 0.00079 0.00000 0.00812 0.00812 3.13370 D25 3.13545 -0.00073 0.00000 -0.00006 -0.00006 3.13539 D26 0.00048 -0.00045 0.00000 -0.00003 -0.00003 0.00045 D27 0.00037 0.00070 0.00000 0.00017 0.00017 0.00055 D28 -3.13558 0.00001 0.00000 -0.00265 -0.00266 -3.13823 D29 3.13532 0.00042 0.00000 0.00014 0.00014 3.13546 D30 -0.00063 -0.00027 0.00000 -0.00268 -0.00268 -0.00332 D31 0.01094 -0.00041 0.00000 -0.00468 -0.00469 0.00625 D32 -3.13295 -0.00129 0.00000 -0.00334 -0.00334 -3.13630 D33 -3.13627 0.00028 0.00000 -0.00187 -0.00188 -3.13814 D34 0.00303 -0.00061 0.00000 -0.00053 -0.00053 0.00249 D35 2.03626 -0.00010 0.00000 0.00533 0.00540 2.04166 D36 -0.09736 0.00546 0.00000 0.03254 0.03190 -0.06546 D37 -2.15129 -0.00340 0.00000 0.05708 0.05763 -2.09365 D38 -1.94416 0.00212 0.00000 0.01352 0.01361 -1.93056 D39 2.20540 0.00769 0.00000 0.04074 0.04011 2.24551 D40 0.15147 -0.00117 0.00000 0.06528 0.06584 0.21731 Item Value Threshold Converged? Maximum Force 0.041081 0.000450 NO RMS Force 0.008647 0.000300 NO Maximum Displacement 0.164948 0.001800 NO RMS Displacement 0.031240 0.001200 NO Predicted change in Energy=-1.496815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759281 0.709152 -0.020674 2 6 0 0.710596 -0.707138 -0.023648 3 6 0 1.893537 -1.446694 -0.028220 4 6 0 3.125218 -0.778515 -0.003480 5 6 0 3.172415 0.617299 0.008058 6 6 0 1.988655 1.367365 -0.004300 7 1 0 1.862252 -2.534643 -0.042966 8 1 0 4.049757 -1.354575 0.000460 9 1 0 4.133759 1.129461 0.024125 10 1 0 2.029191 2.455153 -0.000234 11 16 0 -1.755334 0.075104 -0.102932 12 8 0 -2.472536 0.124993 -1.359150 13 8 0 -2.507313 0.103291 1.130155 14 6 0 -0.648141 -1.305311 -0.125819 15 1 0 -0.762007 -1.901341 -1.058831 16 1 0 -0.842204 -2.046774 0.675003 17 6 0 -0.559480 1.400532 -0.068091 18 1 0 -0.711001 2.044792 0.822491 19 1 0 -0.632740 2.088259 -0.934280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417130 0.000000 3 C 2.436035 1.395103 0.000000 4 C 2.794836 2.415760 1.401468 0.000000 5 C 2.415052 2.795655 2.428356 1.396659 0.000000 6 C 1.394587 2.436672 2.815768 2.428287 1.401442 7 H 3.426259 2.160198 1.088499 2.163476 3.413776 8 H 3.884153 3.401433 2.158377 1.089326 2.158256 9 H 3.400848 3.885025 3.414368 2.158307 1.089380 10 H 2.159076 3.426270 3.904304 3.414366 2.164425 11 S 2.594623 2.588243 3.954202 4.955637 4.958730 12 O 3.546463 3.550823 4.827439 5.830010 5.828987 13 O 3.515979 3.513260 4.807470 5.812754 5.812281 14 C 2.459665 1.488091 2.547477 3.811917 4.279135 15 H 3.194802 2.160159 2.884576 4.181509 4.791813 16 H 3.262491 2.166547 2.887715 4.220101 4.864079 17 C 1.489760 2.461167 3.758401 4.281287 3.813960 18 H 2.157913 3.210921 4.438221 4.834239 4.216866 19 H 2.162021 3.232345 4.438346 4.817367 4.186995 6 7 8 9 10 6 C 0.000000 7 H 3.904246 0.000000 8 H 3.414252 2.485885 0.000000 9 H 2.158443 4.311601 2.485568 0.000000 10 H 1.088551 4.992770 4.312390 2.487419 0.000000 11 S 3.961959 4.461088 5.979444 5.984080 4.471891 12 O 4.825073 5.253226 6.824805 6.823894 5.248033 13 O 4.806100 5.237175 6.811516 6.810298 5.233441 14 C 3.756415 2.796461 4.699852 5.368161 4.617896 15 H 4.400297 2.884405 4.957229 5.858931 5.281141 16 H 4.486820 2.840348 4.986524 5.939050 5.382211 17 C 2.549149 4.620716 5.370323 4.701964 2.796077 18 H 2.903555 5.323708 5.907304 4.994689 2.890316 19 H 2.873371 5.328288 5.886647 4.955536 2.844808 11 12 13 14 15 11 S 0.000000 12 O 1.447395 0.000000 13 O 1.444566 2.489642 0.000000 14 C 1.769731 2.625889 2.649179 0.000000 15 H 2.409725 2.668731 3.443298 1.112982 0.000000 16 H 2.437489 3.392982 2.757268 1.108487 1.741770 17 C 1.785508 2.636971 2.629198 2.707910 3.453252 18 H 2.413858 3.398263 2.662860 3.482303 4.371949 19 H 2.450336 2.723927 3.422866 3.488576 3.993636 16 17 18 19 16 H 0.000000 17 C 3.537801 0.000000 18 H 4.096325 1.109579 0.000000 19 H 4.442090 1.108431 1.759051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692983 0.709721 0.015115 2 6 0 0.691529 -0.707260 0.035651 3 6 0 1.898068 -1.407361 0.014830 4 6 0 3.107010 -0.698594 -0.000066 5 6 0 3.107858 0.698017 -0.011683 6 6 0 1.899759 1.408314 -0.007932 7 1 0 1.902772 -2.495845 0.018005 8 1 0 4.050101 -1.243694 -0.008859 9 1 0 4.051691 1.241811 -0.026403 10 1 0 1.904059 2.496765 -0.021998 11 16 0 -1.800302 -0.008216 0.002263 12 8 0 -2.547560 -0.002828 -1.237304 13 8 0 -2.524155 0.015566 1.252160 14 6 0 -0.648486 -1.351542 -0.024959 15 1 0 -0.763896 -1.966375 -0.945497 16 1 0 -0.799173 -2.085639 0.791827 17 6 0 -0.648856 1.356337 -0.012066 18 1 0 -0.801204 2.009910 0.871563 19 1 0 -0.764988 2.026833 -0.887034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5246617 0.6789768 0.6022725 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 341.1697362200 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.013240 0.000025 -0.000991 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101037225936 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001811971 0.002034608 -0.000931966 2 6 0.003795215 -0.001519274 -0.005760569 3 6 -0.000346212 0.000092929 0.002374143 4 6 -0.000152642 0.000234561 -0.000011811 5 6 -0.000098612 -0.000185877 0.000219542 6 6 -0.000100957 -0.000140134 0.001096796 7 1 -0.000088874 0.000030538 -0.000177763 8 1 0.000020471 -0.000005527 0.000016898 9 1 0.000019246 -0.000001258 -0.000073459 10 1 0.000008135 -0.000007612 -0.000138381 11 16 -0.003510364 0.008156262 -0.003691875 12 8 -0.000317591 -0.001161111 0.000138344 13 8 -0.000512313 -0.001970712 0.001629896 14 6 -0.000470187 -0.002833915 0.000848727 15 1 0.000879462 -0.000246832 0.000130262 16 1 -0.000269718 0.000818340 0.001127493 17 6 0.000012310 -0.004274573 0.003391023 18 1 0.000409285 0.001824781 -0.000479835 19 1 -0.001088625 -0.000845195 0.000292534 ------------------------------------------------------------------- Cartesian Forces: Max 0.008156262 RMS 0.001935322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006609651 RMS 0.001572641 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -1.54514 0.00315 0.01095 0.01263 0.01286 Eigenvalues --- 0.01675 0.01851 0.02624 0.02859 0.03103 Eigenvalues --- 0.03320 0.03724 0.04896 0.07195 0.08678 Eigenvalues --- 0.08730 0.08923 0.09691 0.10914 0.11055 Eigenvalues --- 0.11142 0.11447 0.12137 0.13490 0.14115 Eigenvalues --- 0.15239 0.15679 0.16430 0.20825 0.23438 Eigenvalues --- 0.25385 0.25924 0.26229 0.26475 0.26520 Eigenvalues --- 0.27107 0.27803 0.28190 0.30995 0.33469 Eigenvalues --- 0.39328 0.39525 0.45104 0.48838 0.52397 Eigenvalues --- 0.52744 0.53287 0.53821 0.65445 0.70358 Eigenvalues --- 6.96098 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.35504 0.29423 -0.27723 0.24617 0.21119 D15 A28 D2 A29 D7 1 0.20017 -0.19844 -0.19784 -0.19582 -0.19291 RFO step: Lambda0=1.181426802D-05 Lambda=-5.41866504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236407 RMS(Int)= 0.00014774 Iteration 2 RMS(Cart)= 0.00016048 RMS(Int)= 0.00002382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67799 -0.00198 0.00000 0.00177 0.00177 2.67976 R2 2.63539 -0.00058 0.00000 -0.00199 -0.00199 2.63339 R3 2.81524 -0.00104 0.00000 0.00029 0.00029 2.81553 R4 2.63636 -0.00081 0.00000 -0.00249 -0.00249 2.63387 R5 2.81209 0.00271 0.00000 0.00389 0.00389 2.81598 R6 2.64839 0.00028 0.00000 0.00088 0.00088 2.64927 R7 2.05696 -0.00003 0.00000 -0.00026 -0.00026 2.05671 R8 2.63930 0.00042 0.00000 -0.00046 -0.00046 2.63885 R9 2.05853 0.00002 0.00000 0.00008 0.00008 2.05861 R10 2.64834 0.00018 0.00000 0.00093 0.00093 2.64927 R11 2.05863 0.00002 0.00000 0.00005 0.00005 2.05868 R12 2.05706 -0.00001 0.00000 -0.00014 -0.00014 2.05692 R13 2.73518 0.00000 0.00000 -0.00076 -0.00076 2.73442 R14 2.72983 0.00162 0.00000 0.00283 0.00283 2.73266 R15 3.34431 0.00661 0.00000 0.01153 0.01153 3.35583 R16 2.10323 -0.00007 0.00000 -0.00144 -0.00144 2.10179 R17 2.09474 0.00031 0.00000 0.00107 0.00107 2.09580 R18 2.09680 0.00062 0.00000 0.00105 0.00105 2.09785 R19 2.09463 -0.00068 0.00000 -0.00185 -0.00185 2.09278 A1 2.09671 0.00112 0.00000 -0.00033 -0.00036 2.09635 A2 2.01899 -0.00543 0.00000 -0.00740 -0.00742 2.01157 A3 2.16721 0.00433 0.00000 0.00749 0.00747 2.17468 A4 2.09517 0.00055 0.00000 0.00259 0.00257 2.09774 A5 2.01889 -0.00308 0.00000 -0.00505 -0.00505 2.01384 A6 2.16627 0.00260 0.00000 0.00275 0.00275 2.16903 A7 2.08564 -0.00079 0.00000 -0.00243 -0.00245 2.08319 A8 2.10077 0.00030 0.00000 0.00104 0.00104 2.10181 A9 2.09674 0.00049 0.00000 0.00144 0.00144 2.09818 A10 2.10172 0.00017 0.00000 0.00067 0.00067 2.10238 A11 2.08730 -0.00008 0.00000 -0.00026 -0.00026 2.08704 A12 2.09415 -0.00009 0.00000 -0.00042 -0.00041 2.09374 A13 2.10165 0.00003 0.00000 0.00108 0.00108 2.10273 A14 2.09416 -0.00002 0.00000 -0.00051 -0.00051 2.09365 A15 2.08737 0.00000 0.00000 -0.00057 -0.00056 2.08681 A16 2.08530 -0.00106 0.00000 -0.00140 -0.00141 2.08390 A17 2.09962 0.00054 0.00000 0.00066 0.00066 2.10028 A18 2.09826 0.00052 0.00000 0.00074 0.00074 2.09901 A19 2.07401 0.00154 0.00000 0.00407 0.00400 2.07801 A20 1.90251 -0.00109 0.00000 0.00170 0.00167 1.90418 A21 1.93043 -0.00422 0.00000 -0.01930 -0.01934 1.91109 A22 1.83052 0.00405 0.00000 0.00997 0.00996 1.84048 A23 1.94576 -0.00163 0.00000 -0.00623 -0.00629 1.93947 A24 1.95965 -0.00136 0.00000 0.00033 0.00035 1.96000 A25 1.94395 -0.00130 0.00000 0.00806 0.00807 1.95202 A26 1.98545 -0.00098 0.00000 -0.01355 -0.01353 1.97192 A27 1.80236 0.00093 0.00000 0.00091 0.00092 1.80329 A28 1.94422 0.00014 0.00000 0.00611 0.00607 1.95028 A29 1.95123 0.00137 0.00000 0.00873 0.00869 1.95992 A30 1.83168 -0.00092 0.00000 0.00437 0.00429 1.83598 D1 -0.01493 0.00118 0.00000 0.01432 0.01432 -0.00061 D2 -3.07871 0.00002 0.00000 0.01032 0.01032 -3.06838 D3 3.10269 0.00229 0.00000 0.00323 0.00328 3.10597 D4 0.03891 0.00114 0.00000 -0.00077 -0.00072 0.03819 D5 0.00090 -0.00054 0.00000 -0.00919 -0.00918 -0.00828 D6 -3.13974 -0.00009 0.00000 -0.00834 -0.00835 3.13510 D7 -3.11458 -0.00160 0.00000 0.00312 0.00318 -3.11140 D8 0.02797 -0.00115 0.00000 0.00397 0.00401 0.03198 D9 2.09390 0.00084 0.00000 0.01947 0.01944 2.11334 D10 -2.14606 0.00066 0.00000 0.03455 0.03459 -2.11147 D11 -1.07276 0.00195 0.00000 0.00774 0.00771 -1.06505 D12 0.97047 0.00176 0.00000 0.02282 0.02285 0.99332 D13 0.02161 -0.00106 0.00000 -0.01105 -0.01104 0.01057 D14 -3.12834 -0.00053 0.00000 -0.00407 -0.00407 -3.13241 D15 3.07847 -0.00008 0.00000 -0.00706 -0.00703 3.07144 D16 -0.07148 0.00045 0.00000 -0.00008 -0.00006 -0.07154 D17 -0.06246 0.00197 0.00000 -0.00305 -0.00304 -0.06550 D18 2.04347 0.00200 0.00000 0.00940 0.00939 2.05286 D19 -2.22687 0.00127 0.00000 0.00676 0.00676 -2.22011 D20 -3.12268 0.00088 0.00000 -0.00721 -0.00719 -3.12987 D21 -1.01676 0.00091 0.00000 0.00525 0.00524 -1.01152 D22 0.99609 0.00018 0.00000 0.00261 0.00260 0.99870 D23 -0.01454 0.00030 0.00000 0.00284 0.00283 -0.01171 D24 3.13370 0.00036 0.00000 0.00394 0.00393 3.13764 D25 3.13539 -0.00022 0.00000 -0.00412 -0.00411 3.13128 D26 0.00045 -0.00017 0.00000 -0.00302 -0.00302 -0.00257 D27 0.00055 0.00035 0.00000 0.00229 0.00228 0.00283 D28 -3.13823 0.00000 0.00000 0.00284 0.00284 -3.13539 D29 3.13546 0.00029 0.00000 0.00119 0.00118 3.13664 D30 -0.00332 -0.00006 0.00000 0.00174 0.00174 -0.00158 D31 0.00625 -0.00023 0.00000 0.00094 0.00095 0.00721 D32 -3.13630 -0.00067 0.00000 0.00009 0.00012 -3.13618 D33 -3.13814 0.00013 0.00000 0.00040 0.00039 -3.13775 D34 0.00249 -0.00032 0.00000 -0.00045 -0.00044 0.00206 D35 2.04166 0.00096 0.00000 0.01370 0.01372 2.05538 D36 -0.06546 0.00115 0.00000 0.01071 0.01066 -0.05480 D37 -2.09365 0.00150 0.00000 0.01289 0.01287 -2.08078 D38 -1.93056 -0.00130 0.00000 0.00492 0.00498 -1.92558 D39 2.24551 -0.00111 0.00000 0.00194 0.00192 2.24743 D40 0.21731 -0.00076 0.00000 0.00412 0.00413 0.22145 Item Value Threshold Converged? Maximum Force 0.006610 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.050514 0.001800 NO RMS Displacement 0.012358 0.001200 NO Predicted change in Energy=-2.663176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765977 0.712533 -0.014163 2 6 0 0.716194 -0.704626 -0.023925 3 6 0 1.895542 -1.447439 -0.023065 4 6 0 3.128192 -0.780025 0.000444 5 6 0 3.177492 0.615496 0.008726 6 6 0 1.995229 1.368844 -0.002930 7 1 0 1.861823 -2.535160 -0.039148 8 1 0 4.052141 -1.357109 0.004942 9 1 0 4.139923 1.125772 0.021167 10 1 0 2.037763 2.456487 -0.001513 11 16 0 -1.764605 0.084947 -0.104010 12 8 0 -2.492838 0.131881 -1.353513 13 8 0 -2.502718 0.081571 1.139482 14 6 0 -0.647509 -1.295187 -0.133941 15 1 0 -0.751849 -1.891859 -1.066750 16 1 0 -0.851604 -2.034941 0.666748 17 6 0 -0.557277 1.395424 -0.064133 18 1 0 -0.714605 2.052273 0.816885 19 1 0 -0.653365 2.061529 -0.943636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418066 0.000000 3 C 2.437514 1.393784 0.000000 4 C 2.794280 2.413299 1.401935 0.000000 5 C 2.413575 2.793166 2.429014 1.396417 0.000000 6 C 1.393531 2.436318 2.818118 2.429250 1.401933 7 H 3.427682 2.159525 1.088362 2.164661 3.414661 8 H 3.883639 3.399281 2.158672 1.089370 2.157822 9 H 3.399341 3.882564 3.414764 2.157797 1.089407 10 H 2.158466 3.426322 3.906575 3.415267 2.165256 11 S 2.608790 2.604650 3.968808 4.969764 4.971772 12 O 3.570839 3.572875 4.849971 5.853268 5.851685 13 O 3.523263 3.511839 4.799383 5.809209 5.816225 14 C 2.458298 1.490152 2.550016 3.813052 4.278048 15 H 3.192897 2.156886 2.880185 4.174901 4.783639 16 H 3.260187 2.169045 2.892717 4.225820 4.867384 17 C 1.489913 2.456330 3.754980 4.280121 3.816032 18 H 2.162792 3.217862 4.445938 4.843096 4.226804 19 H 2.167543 3.220741 4.433648 4.823473 4.203983 6 7 8 9 10 6 C 0.000000 7 H 3.906450 0.000000 8 H 3.414933 2.487417 0.000000 9 H 2.158559 4.312284 2.484485 0.000000 10 H 1.088476 4.994888 4.312919 2.488050 0.000000 11 S 3.974287 4.474387 5.993824 5.996869 4.482490 12 O 4.847359 5.272924 6.848302 6.846245 5.268590 13 O 4.815984 5.223568 6.806112 6.816572 5.249577 14 C 3.754768 2.800582 4.702109 5.366992 4.615548 15 H 4.394352 2.881159 4.951040 5.849708 5.274920 16 H 4.487613 2.848015 4.994412 5.943249 5.382187 17 C 2.553378 4.615426 5.369166 4.705706 2.804284 18 H 2.912451 5.330601 5.916502 5.005798 2.899775 19 H 2.894787 5.317312 5.893104 4.978162 2.878500 11 12 13 14 15 11 S 0.000000 12 O 1.446991 0.000000 13 O 1.446062 2.493522 0.000000 14 C 1.775830 2.632322 2.637967 0.000000 15 H 2.420807 2.684921 3.439103 1.112222 0.000000 16 H 2.433426 3.386772 2.725670 1.109051 1.742252 17 C 1.782297 2.646779 2.638113 2.693029 3.442286 18 H 2.412658 3.400095 2.680500 3.480526 4.371001 19 H 2.417995 2.697257 3.417560 3.452996 3.956530 16 17 18 19 16 H 0.000000 17 C 3.519690 0.000000 18 H 4.092264 1.110133 0.000000 19 H 4.406098 1.107454 1.761610 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700792 0.712349 0.021369 2 6 0 0.698015 -0.705682 0.030921 3 6 0 1.901137 -1.409106 0.012861 4 6 0 3.111088 -0.701134 -0.001865 5 6 0 3.114067 0.695238 -0.012608 6 6 0 1.907426 1.408946 -0.005404 7 1 0 1.903291 -2.497465 0.011497 8 1 0 4.053590 -1.247310 -0.012253 9 1 0 4.058994 1.237107 -0.029879 10 1 0 1.913736 2.497320 -0.018912 11 16 0 -1.808903 0.000463 0.000542 12 8 0 -2.567648 0.006387 -1.231552 13 8 0 -2.516873 -0.010384 1.261396 14 6 0 -0.647484 -1.342348 -0.038653 15 1 0 -0.753931 -1.954741 -0.960976 16 1 0 -0.807832 -2.077497 0.776109 17 6 0 -0.645283 1.350476 -0.005430 18 1 0 -0.803514 2.013673 0.870656 19 1 0 -0.784279 2.001050 -0.890804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5296766 0.6755321 0.6000723 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 340.9895202515 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002821 -0.000684 0.000125 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101217125358 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167255 0.000814374 -0.002035004 2 6 0.000403282 -0.000989759 -0.004834177 3 6 -0.000031127 0.000145622 0.001695333 4 6 0.000051524 0.000309108 0.000090248 5 6 0.000067447 -0.000266707 0.000217497 6 6 -0.000311314 0.000204065 0.001452629 7 1 -0.000007071 0.000018566 -0.000047305 8 1 -0.000006639 -0.000018324 0.000061092 9 1 -0.000014478 0.000016139 -0.000053851 10 1 0.000072761 -0.000009949 -0.000074223 11 16 0.000868603 -0.000556225 0.000289447 12 8 0.000079702 0.000574930 0.000470735 13 8 -0.000659595 0.000188625 -0.000215204 14 6 -0.000141985 -0.002583129 0.000520632 15 1 0.000276232 0.000122224 0.000160314 16 1 0.000147916 0.000817169 0.000871026 17 6 -0.003266369 -0.001476002 0.002067346 18 1 0.001259002 0.001379032 -0.000585648 19 1 0.001379365 0.001310243 -0.000050888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834177 RMS 0.001108697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468793 RMS 0.000840177 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.53003 -0.00507 0.00875 0.01210 0.01286 Eigenvalues --- 0.01390 0.01860 0.02688 0.03053 0.03106 Eigenvalues --- 0.03325 0.03703 0.05041 0.07201 0.08349 Eigenvalues --- 0.08768 0.08964 0.09694 0.10914 0.11057 Eigenvalues --- 0.11143 0.11564 0.12121 0.13400 0.14071 Eigenvalues --- 0.15236 0.15695 0.16425 0.21047 0.23987 Eigenvalues --- 0.25390 0.25994 0.26239 0.26475 0.26559 Eigenvalues --- 0.27144 0.27806 0.28190 0.31031 0.35668 Eigenvalues --- 0.39462 0.40190 0.45862 0.48845 0.52555 Eigenvalues --- 0.52745 0.53378 0.53824 0.67540 0.73315 Eigenvalues --- 6.96370 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 -0.35906 -0.29998 0.26059 -0.24877 -0.21301 D15 D7 A28 D2 D9 1 -0.19658 0.19299 0.19269 0.19108 -0.18763 RFO step: Lambda0=1.521227101D-05 Lambda=-5.09424546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11340135 RMS(Int)= 0.02316570 Iteration 2 RMS(Cart)= 0.03119073 RMS(Int)= 0.00195495 Iteration 3 RMS(Cart)= 0.00146370 RMS(Int)= 0.00132510 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00132510 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67976 0.00245 0.00000 0.01094 0.01124 2.69100 R2 2.63339 0.00010 0.00000 0.01137 0.01174 2.64513 R3 2.81553 0.00107 0.00000 -0.02497 -0.02497 2.79056 R4 2.63387 0.00000 0.00000 -0.00196 -0.00217 2.63170 R5 2.81598 -0.00011 0.00000 -0.01127 -0.01127 2.80470 R6 2.64927 -0.00010 0.00000 -0.00164 -0.00205 2.64723 R7 2.05671 -0.00002 0.00000 0.00043 0.00043 2.05713 R8 2.63885 -0.00050 0.00000 -0.00187 -0.00210 2.63675 R9 2.05861 0.00000 0.00000 -0.00061 -0.00061 2.05800 R10 2.64927 -0.00005 0.00000 -0.00181 -0.00164 2.64762 R11 2.05868 -0.00001 0.00000 0.00011 0.00011 2.05879 R12 2.05692 -0.00001 0.00000 0.00188 0.00188 2.05881 R13 2.73442 -0.00043 0.00000 -0.01577 -0.01577 2.71865 R14 2.73266 0.00015 0.00000 -0.00352 -0.00352 2.72914 R15 3.35583 -0.00001 0.00000 0.01501 0.01501 3.37084 R16 2.10179 -0.00023 0.00000 -0.00841 -0.00841 2.09339 R17 2.09580 0.00006 0.00000 0.00624 0.00624 2.10204 R18 2.09785 0.00017 0.00000 -0.02573 -0.02573 2.07212 R19 2.09278 0.00071 0.00000 0.01211 0.01211 2.10490 A1 2.09635 -0.00078 0.00000 -0.02822 -0.03138 2.06497 A2 2.01157 0.00347 0.00000 0.06077 0.05529 2.06686 A3 2.17468 -0.00266 0.00000 -0.03789 -0.04149 2.13319 A4 2.09774 -0.00038 0.00000 0.01299 0.01209 2.10983 A5 2.01384 0.00132 0.00000 -0.01111 -0.01227 2.00157 A6 2.16903 -0.00086 0.00000 0.00386 0.00273 2.17175 A7 2.08319 0.00042 0.00000 0.00437 0.00339 2.08658 A8 2.10181 -0.00022 0.00000 -0.00196 -0.00175 2.10006 A9 2.09818 -0.00020 0.00000 -0.00236 -0.00220 2.09597 A10 2.10238 0.00007 0.00000 -0.00580 -0.00656 2.09582 A11 2.08704 -0.00006 0.00000 0.00182 0.00215 2.08918 A12 2.09374 -0.00002 0.00000 0.00409 0.00442 2.09816 A13 2.10273 0.00012 0.00000 -0.00099 -0.00118 2.10155 A14 2.09365 -0.00004 0.00000 0.00201 0.00206 2.09571 A15 2.08681 -0.00008 0.00000 -0.00107 -0.00103 2.08577 A16 2.08390 0.00055 0.00000 0.01799 0.01842 2.10231 A17 2.10028 -0.00020 0.00000 -0.00810 -0.00831 2.09197 A18 2.09901 -0.00035 0.00000 -0.00989 -0.01011 2.08890 A19 2.07801 -0.00094 0.00000 0.00284 0.00181 2.07982 A20 1.90418 0.00101 0.00000 0.05989 0.05923 1.96341 A21 1.91109 0.00091 0.00000 -0.00451 -0.00519 1.90590 A22 1.84048 -0.00138 0.00000 -0.03823 -0.03837 1.80211 A23 1.93947 0.00014 0.00000 -0.02789 -0.02724 1.91223 A24 1.96000 0.00032 0.00000 0.04549 0.04406 2.00406 A25 1.95202 0.00078 0.00000 0.08681 0.08732 2.03934 A26 1.97192 -0.00005 0.00000 -0.06228 -0.06155 1.91037 A27 1.80329 0.00027 0.00000 -0.00055 0.00056 1.80385 A28 1.95028 -0.00141 0.00000 0.05330 0.05354 2.00383 A29 1.95992 -0.00222 0.00000 -0.05677 -0.05651 1.90341 A30 1.83598 -0.00039 0.00000 0.05586 0.05632 1.89229 D1 -0.00061 0.00009 0.00000 0.11965 0.11933 0.11872 D2 -3.06838 -0.00101 0.00000 0.03740 0.03734 -3.03104 D3 3.10597 0.00080 0.00000 -0.04115 -0.04464 3.06133 D4 0.03819 -0.00030 0.00000 -0.12340 -0.12662 -0.08843 D5 -0.00828 0.00016 0.00000 -0.07019 -0.06907 -0.07735 D6 3.13510 0.00021 0.00000 -0.07017 -0.06809 3.06701 D7 -3.11140 -0.00075 0.00000 0.10440 0.09943 -3.01197 D8 0.03198 -0.00071 0.00000 0.10443 0.10041 0.13239 D9 2.11334 0.00126 0.00000 0.32825 0.32930 2.44265 D10 -2.11147 -0.00168 0.00000 0.39728 0.39798 -1.71349 D11 -1.06505 0.00206 0.00000 0.15962 0.15892 -0.90613 D12 0.99332 -0.00088 0.00000 0.22864 0.22759 1.22092 D13 0.01057 -0.00029 0.00000 -0.10217 -0.10402 -0.09345 D14 -3.13241 -0.00038 0.00000 -0.06550 -0.06639 3.08438 D15 3.07144 0.00101 0.00000 -0.01284 -0.01430 3.05714 D16 -0.07154 0.00092 0.00000 0.02384 0.02333 -0.04821 D17 -0.06550 0.00031 0.00000 -0.03916 -0.04005 -0.10555 D18 2.05286 0.00048 0.00000 0.02647 0.02629 2.07914 D19 -2.22011 0.00111 0.00000 0.03627 0.03627 -2.18384 D20 -3.12987 -0.00087 0.00000 -0.12559 -0.12577 3.02754 D21 -1.01152 -0.00070 0.00000 -0.05997 -0.05943 -1.07095 D22 0.99870 -0.00007 0.00000 -0.05016 -0.04945 0.94925 D23 -0.01171 0.00024 0.00000 0.03749 0.03755 0.02584 D24 3.13764 0.00004 0.00000 0.02249 0.02289 -3.12266 D25 3.13128 0.00033 0.00000 0.00089 0.00001 3.13128 D26 -0.00257 0.00013 0.00000 -0.01411 -0.01465 -0.01721 D27 0.00283 0.00002 0.00000 0.01134 0.01190 0.01473 D28 -3.13539 -0.00014 0.00000 0.02792 0.02790 -3.10749 D29 3.13664 0.00021 0.00000 0.02639 0.02662 -3.11992 D30 -0.00158 0.00006 0.00000 0.04297 0.04262 0.04104 D31 0.00721 -0.00021 0.00000 0.00551 0.00518 0.01239 D32 -3.13618 -0.00026 0.00000 0.00548 0.00420 -3.13197 D33 -3.13775 -0.00006 0.00000 -0.01100 -0.01071 3.13472 D34 0.00206 -0.00011 0.00000 -0.01103 -0.01169 -0.00964 D35 2.05538 -0.00031 0.00000 0.08333 0.08198 2.13736 D36 -0.05480 -0.00005 0.00000 0.09260 0.09226 0.03746 D37 -2.08078 -0.00089 0.00000 0.07600 0.07696 -2.00383 D38 -1.92558 -0.00004 0.00000 0.13065 0.12979 -1.79579 D39 2.24743 0.00022 0.00000 0.13992 0.14007 2.38750 D40 0.22145 -0.00062 0.00000 0.12332 0.12477 0.34621 Item Value Threshold Converged? Maximum Force 0.003469 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.461815 0.001800 NO RMS Displacement 0.133079 0.001200 NO Predicted change in Energy=-1.723513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721004 0.698906 0.050910 2 6 0 0.709097 -0.720504 -0.062887 3 6 0 1.893848 -1.451153 -0.018731 4 6 0 3.120566 -0.776226 0.026225 5 6 0 3.150755 0.618396 0.057815 6 6 0 1.958125 1.353641 0.062697 7 1 0 1.870341 -2.538945 -0.053083 8 1 0 4.049110 -1.345044 0.042905 9 1 0 4.105094 1.143911 0.060637 10 1 0 1.995535 2.442359 0.078383 11 16 0 -1.732298 0.076288 -0.005949 12 8 0 -2.594663 0.275804 -1.140067 13 8 0 -2.308666 0.033489 1.317563 14 6 0 -0.640574 -1.318689 -0.215753 15 1 0 -0.699528 -1.859360 -1.180822 16 1 0 -0.891876 -2.101781 0.533205 17 6 0 -0.553915 1.427322 -0.106041 18 1 0 -0.693759 2.264849 0.587748 19 1 0 -0.624289 1.817147 -1.147088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424014 0.000000 3 C 2.450135 1.392635 0.000000 4 C 2.816828 2.413758 1.400852 0.000000 5 C 2.431093 2.787277 2.422542 1.395307 0.000000 6 C 1.399745 2.424442 2.806712 2.426713 1.401062 7 H 3.437363 2.157617 1.088588 2.162529 3.408894 8 H 3.905647 3.399548 2.158752 1.089048 2.159250 9 H 3.413237 3.876092 3.410317 2.158102 1.089466 10 H 2.159818 3.417394 3.896050 3.409942 2.159119 11 S 2.531715 2.568761 3.934740 4.927282 4.913466 12 O 3.548393 3.614939 4.938269 5.927129 5.878956 13 O 3.350536 3.403093 4.653060 5.639127 5.633326 14 C 2.448611 1.484185 2.545517 3.807754 4.266300 15 H 3.174870 2.128614 2.871008 4.150092 4.743224 16 H 3.267696 2.196900 2.913453 4.256033 4.895736 17 C 1.476701 2.492032 3.779522 4.286600 3.795496 18 H 2.177597 3.362092 4.568610 4.910450 4.215675 19 H 2.120253 3.064813 4.277380 4.703848 4.140017 6 7 8 9 10 6 C 0.000000 7 H 3.895297 0.000000 8 H 3.414017 2.486292 0.000000 9 H 2.157189 4.309348 2.489648 0.000000 10 H 1.089473 4.984611 4.308462 2.477200 0.000000 11 S 3.905837 4.452042 5.953759 5.934593 4.416123 12 O 4.830761 5.388933 6.940194 6.861636 5.220010 13 O 4.639288 5.095114 6.629209 6.629420 5.085702 14 C 3.737930 2.796458 4.696885 5.353704 4.602290 15 H 4.351188 2.887535 4.930678 5.800452 5.230081 16 H 4.503757 2.857392 5.022587 5.977252 5.403075 17 C 2.518779 4.648774 5.375504 4.670596 2.750274 18 H 2.852799 5.482856 5.985230 4.956141 2.742857 19 H 2.889165 5.137660 5.766817 4.927362 2.959078 11 12 13 14 15 11 S 0.000000 12 O 1.438646 0.000000 13 O 1.444201 2.486053 0.000000 14 C 1.783772 2.686118 2.638556 0.000000 15 H 2.488710 2.855192 3.523370 1.107772 0.000000 16 H 2.396035 3.369307 2.679905 1.112351 1.741739 17 C 1.795522 2.561222 2.654914 2.749569 3.461017 18 H 2.494160 3.248859 2.849477 3.672899 4.487424 19 H 2.358065 2.501632 3.477508 3.271256 3.677431 16 17 18 19 16 H 0.000000 17 C 3.602419 0.000000 18 H 4.371462 1.096517 0.000000 19 H 4.272351 1.113864 1.793019 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642479 0.699882 0.046304 2 6 0 0.691625 -0.719938 -0.051213 3 6 0 1.907774 -1.397412 -0.013245 4 6 0 3.104091 -0.668911 0.009050 5 6 0 3.073334 0.725972 0.024430 6 6 0 1.849686 1.408275 0.035537 7 1 0 1.931690 -2.485521 -0.034954 8 1 0 4.056865 -1.196271 0.020839 9 1 0 4.003626 1.292782 0.009622 10 1 0 1.839399 2.497695 0.038401 11 16 0 -1.781592 -0.030234 0.026503 12 8 0 -2.665113 0.117827 -1.099184 13 8 0 -2.339983 -0.082512 1.357361 14 6 0 -0.632153 -1.378445 -0.180773 15 1 0 -0.678589 -1.932606 -1.138848 16 1 0 -0.840014 -2.162840 0.580044 17 6 0 -0.664969 1.369837 -0.103316 18 1 0 -0.833347 2.208617 0.582575 19 1 0 -0.764591 1.743809 -1.147784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5076697 0.6905630 0.6104274 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 341.8484744867 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.012470 -0.006635 -0.003850 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.940573366985E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026604616 0.000932701 -0.013310966 2 6 -0.000000565 0.004680145 0.009177339 3 6 0.000149972 -0.000480632 -0.002792934 4 6 -0.000060988 0.000019687 0.002371733 5 6 -0.000304499 0.000401216 -0.000487288 6 6 -0.000977403 0.000325583 0.004645133 7 1 -0.000203451 -0.000066637 0.000003416 8 1 0.000127308 0.000027710 -0.000388840 9 1 0.000086322 -0.000068723 0.000609552 10 1 -0.000196966 0.000049571 0.000551880 11 16 -0.005372967 0.015813353 0.006527250 12 8 -0.006301936 -0.008358798 -0.007713250 13 8 -0.000490420 -0.004530477 0.000483007 14 6 -0.007074888 0.000906532 0.002662921 15 1 -0.004740437 0.002056013 -0.001189933 16 1 0.004516286 -0.000316636 -0.000057210 17 6 -0.004214627 -0.020514563 -0.003664594 18 1 -0.002220147 -0.000170494 0.000900978 19 1 0.000674791 0.009294448 0.001671806 ------------------------------------------------------------------- Cartesian Forces: Max 0.026604616 RMS 0.006206085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031939605 RMS 0.006617610 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.50456 -0.01174 0.00800 0.01214 0.01287 Eigenvalues --- 0.01520 0.01868 0.02700 0.03032 0.03104 Eigenvalues --- 0.03319 0.03744 0.05418 0.07177 0.08609 Eigenvalues --- 0.08818 0.09018 0.09860 0.10913 0.11063 Eigenvalues --- 0.11138 0.11625 0.12221 0.13556 0.13938 Eigenvalues --- 0.15194 0.15652 0.16422 0.20994 0.23967 Eigenvalues --- 0.25393 0.26031 0.26244 0.26473 0.26583 Eigenvalues --- 0.27154 0.27798 0.28190 0.31179 0.35947 Eigenvalues --- 0.39434 0.40629 0.45931 0.48883 0.52576 Eigenvalues --- 0.52721 0.53432 0.53817 0.67775 0.74543 Eigenvalues --- 6.94451 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.36103 0.29782 -0.25367 0.24223 0.21467 D9 D15 D7 A29 D2 1 0.19885 0.19452 -0.19105 -0.18720 -0.18656 RFO step: Lambda0=1.156258436D-04 Lambda=-1.18272027D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09313286 RMS(Int)= 0.01273176 Iteration 2 RMS(Cart)= 0.01517801 RMS(Int)= 0.00218651 Iteration 3 RMS(Cart)= 0.00026874 RMS(Int)= 0.00216931 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00216931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69100 -0.01139 0.00000 -0.00978 -0.00897 2.68203 R2 2.64513 -0.00258 0.00000 -0.00663 -0.00548 2.63965 R3 2.79056 -0.00053 0.00000 0.00852 0.00852 2.79908 R4 2.63170 0.00095 0.00000 0.00545 0.00515 2.63685 R5 2.80470 0.01538 0.00000 0.00482 0.00482 2.80952 R6 2.64723 0.00190 0.00000 0.00142 0.00026 2.64749 R7 2.05713 0.00007 0.00000 0.00022 0.00022 2.05736 R8 2.63675 0.00106 0.00000 0.00241 0.00157 2.63832 R9 2.05800 0.00009 0.00000 0.00020 0.00020 2.05820 R10 2.64762 -0.00103 0.00000 -0.00035 -0.00004 2.64759 R11 2.05879 0.00004 0.00000 -0.00020 -0.00020 2.05859 R12 2.05881 0.00005 0.00000 -0.00134 -0.00134 2.05746 R13 2.71865 0.00870 0.00000 0.00077 0.00077 2.71942 R14 2.72914 0.00077 0.00000 -0.00028 -0.00028 2.72886 R15 3.37084 0.00965 0.00000 0.04522 0.04522 3.41606 R16 2.09339 0.00029 0.00000 -0.00130 -0.00130 2.09209 R17 2.10204 -0.00084 0.00000 -0.01058 -0.01058 2.09146 R18 2.07212 0.00072 0.00000 0.02092 0.02092 2.09304 R19 2.10490 0.00165 0.00000 -0.02592 -0.02592 2.07898 A1 2.06497 0.01046 0.00000 0.03171 0.02341 2.08838 A2 2.06686 -0.02172 0.00000 -0.01314 -0.02440 2.04246 A3 2.13319 0.01201 0.00000 0.02905 0.01749 2.15068 A4 2.10983 -0.00547 0.00000 -0.01255 -0.01461 2.09523 A5 2.00157 0.00858 0.00000 0.03052 0.02734 2.02891 A6 2.17175 -0.00312 0.00000 -0.01694 -0.02005 2.15170 A7 2.08658 0.00062 0.00000 0.00485 0.00311 2.08969 A8 2.10006 -0.00055 0.00000 0.00042 0.00063 2.10069 A9 2.09597 0.00000 0.00000 -0.00355 -0.00332 2.09266 A10 2.09582 0.00073 0.00000 0.00506 0.00314 2.09897 A11 2.08918 -0.00029 0.00000 -0.00227 -0.00139 2.08779 A12 2.09816 -0.00044 0.00000 -0.00268 -0.00181 2.09636 A13 2.10155 -0.00177 0.00000 -0.00053 -0.00102 2.10053 A14 2.09571 0.00080 0.00000 -0.00037 -0.00032 2.09539 A15 2.08577 0.00097 0.00000 0.00140 0.00145 2.08722 A16 2.10231 -0.00421 0.00000 -0.01211 -0.01046 2.09185 A17 2.09197 0.00190 0.00000 0.00603 0.00519 2.09716 A18 2.08890 0.00231 0.00000 0.00610 0.00526 2.09416 A19 2.07982 0.00655 0.00000 0.00958 0.00941 2.08924 A20 1.96341 -0.01616 0.00000 -0.02915 -0.02925 1.93416 A21 1.90590 -0.00563 0.00000 0.00049 0.00039 1.90629 A22 1.80211 0.03194 0.00000 -0.02061 -0.02102 1.78109 A23 1.91223 -0.00454 0.00000 0.02416 0.02304 1.93526 A24 2.00406 -0.01480 0.00000 -0.01935 -0.01918 1.98488 A25 2.03934 -0.01390 0.00000 -0.06179 -0.06154 1.97780 A26 1.91037 -0.00569 0.00000 0.04785 0.04822 1.95859 A27 1.80385 0.00452 0.00000 0.02665 0.02735 1.83120 A28 2.00383 0.00052 0.00000 -0.04375 -0.04321 1.96062 A29 1.90341 0.00431 0.00000 0.08408 0.08460 1.98801 A30 1.89229 -0.00516 0.00000 -0.05840 -0.05745 1.83484 D1 0.11872 -0.00383 0.00000 -0.18147 -0.18172 -0.06300 D2 -3.03104 -0.00543 0.00000 -0.04879 -0.04779 -3.07883 D3 3.06133 0.00169 0.00000 0.07958 0.07720 3.13853 D4 -0.08843 0.00009 0.00000 0.21226 0.21113 0.12270 D5 -0.07735 0.00236 0.00000 0.10493 0.10652 0.02917 D6 3.06701 0.00161 0.00000 0.09645 0.09841 -3.11777 D7 -3.01197 0.00068 0.00000 -0.16157 -0.16428 3.10693 D8 0.13239 -0.00007 0.00000 -0.17005 -0.17240 -0.04000 D9 2.44265 -0.00621 0.00000 -0.26306 -0.26149 2.18115 D10 -1.71349 -0.00929 0.00000 -0.30565 -0.30481 -2.01830 D11 -0.90613 -0.00087 0.00000 0.00880 0.00796 -0.89817 D12 1.22092 -0.00395 0.00000 -0.03379 -0.03536 1.18556 D13 -0.09345 0.00311 0.00000 0.15819 0.15621 0.06276 D14 3.08438 0.00081 0.00000 0.10346 0.10180 -3.09700 D15 3.05714 0.00481 0.00000 0.01179 0.01222 3.06936 D16 -0.04821 0.00252 0.00000 -0.04294 -0.04219 -0.09040 D17 -0.10555 0.00252 0.00000 -0.17677 -0.17689 -0.28244 D18 2.07914 0.00272 0.00000 -0.24967 -0.25017 1.82897 D19 -2.18384 -0.00382 0.00000 -0.21141 -0.21178 -2.39562 D20 3.02754 0.00085 0.00000 -0.03868 -0.03814 2.98940 D21 -1.07095 0.00105 0.00000 -0.11158 -0.11142 -1.18237 D22 0.94925 -0.00549 0.00000 -0.07332 -0.07303 0.87623 D23 0.02584 -0.00017 0.00000 -0.05481 -0.05497 -0.02913 D24 -3.12266 -0.00102 0.00000 -0.03530 -0.03517 3.12536 D25 3.13128 0.00211 0.00000 -0.00013 -0.00074 3.13055 D26 -0.01721 0.00126 0.00000 0.01938 0.01907 0.00186 D27 0.01473 -0.00109 0.00000 -0.01964 -0.01941 -0.00468 D28 -3.10749 -0.00107 0.00000 -0.04974 -0.04956 3.12613 D29 -3.11992 -0.00024 0.00000 -0.03925 -0.03932 3.12395 D30 0.04104 -0.00022 0.00000 -0.06935 -0.06947 -0.02843 D31 0.01239 -0.00046 0.00000 -0.00814 -0.00802 0.00437 D32 -3.13197 0.00029 0.00000 0.00033 0.00008 -3.13189 D33 3.13472 -0.00048 0.00000 0.02176 0.02197 -3.12649 D34 -0.00964 0.00026 0.00000 0.03023 0.03007 0.02044 D35 2.13736 0.01052 0.00000 0.16136 0.16195 2.29931 D36 0.03746 0.00101 0.00000 0.18106 0.18021 0.21767 D37 -2.00383 0.00848 0.00000 0.15110 0.15124 -1.85258 D38 -1.79579 0.00000 0.00000 0.14910 0.14977 -1.64602 D39 2.38750 -0.00951 0.00000 0.16880 0.16803 2.55553 D40 0.34621 -0.00204 0.00000 0.13884 0.13906 0.48528 Item Value Threshold Converged? Maximum Force 0.031940 0.000450 NO RMS Force 0.006618 0.000300 NO Maximum Displacement 0.320180 0.001800 NO RMS Displacement 0.097788 0.001200 NO Predicted change in Energy=-1.003826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746519 0.706708 -0.112285 2 6 0 0.699546 -0.711034 -0.066196 3 6 0 1.882964 -1.447627 -0.003120 4 6 0 3.111841 -0.781422 0.090706 5 6 0 3.157854 0.613952 0.086136 6 6 0 1.977093 1.360885 -0.017875 7 1 0 1.854726 -2.535949 -0.009405 8 1 0 4.033408 -1.358324 0.155163 9 1 0 4.113957 1.128625 0.173780 10 1 0 2.020623 2.448708 -0.029978 11 16 0 -1.746103 0.071704 0.013403 12 8 0 -2.728447 0.156443 -1.034782 13 8 0 -2.169732 0.084549 1.393858 14 6 0 -0.638289 -1.331104 -0.256161 15 1 0 -0.728531 -1.772809 -1.267295 16 1 0 -0.844518 -2.166935 0.439363 17 6 0 -0.549135 1.421101 -0.182303 18 1 0 -0.663253 2.166360 0.629063 19 1 0 -0.696617 1.986579 -1.114405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419268 0.000000 3 C 2.438152 1.395358 0.000000 4 C 2.801872 2.418417 1.400990 0.000000 5 C 2.421262 2.796796 2.425577 1.396140 0.000000 6 C 1.396844 2.434606 2.810128 2.426710 1.401043 7 H 3.428343 2.160551 1.088707 2.160724 3.410154 8 H 3.890955 3.403325 2.158111 1.089154 2.158990 9 H 3.405801 3.885889 3.412579 2.158567 1.089358 10 H 2.159787 3.424985 3.898859 3.411607 2.161736 11 S 2.575304 2.569088 3.934306 4.932892 4.934380 12 O 3.637194 3.666308 4.990238 6.021236 6.009518 13 O 3.340669 3.316243 4.552302 5.508460 5.511223 14 C 2.468010 1.486734 2.536597 3.806041 4.279149 15 H 3.107704 2.146954 2.919553 4.192312 4.757351 16 H 3.330697 2.181598 2.855232 4.206422 4.886418 17 C 1.481208 2.473597 3.765211 4.281167 3.803329 18 H 2.160472 3.258834 4.465846 4.819812 4.160000 19 H 2.173696 3.213274 4.436548 4.859884 4.264076 6 7 8 9 10 6 C 0.000000 7 H 3.898764 0.000000 8 H 3.413572 2.482044 0.000000 9 H 2.157976 4.308919 2.488323 0.000000 10 H 1.088761 4.987460 4.310345 2.483180 0.000000 11 S 3.940197 4.445935 5.955487 5.956769 4.454240 12 O 4.962549 5.413487 7.030873 7.015999 5.368219 13 O 4.562695 5.003241 6.488081 6.485632 5.017533 14 C 3.760826 2.779867 4.689849 5.368329 4.626873 15 H 4.324522 2.972858 4.987109 5.826208 5.187486 16 H 4.540492 2.761065 4.952654 5.959674 5.452841 17 C 2.532290 4.633216 5.370176 4.685804 2.771793 18 H 2.835269 5.372111 5.891232 4.909777 2.777994 19 H 2.956789 5.308826 5.930710 5.053427 2.961915 11 12 13 14 15 11 S 0.000000 12 O 1.439053 0.000000 13 O 1.444051 2.493115 0.000000 14 C 1.807702 2.681008 2.659315 0.000000 15 H 2.465333 2.788501 3.550855 1.107085 0.000000 16 H 2.450674 3.334723 2.781445 1.106751 1.755412 17 C 1.814361 2.659978 2.626212 2.754639 3.377936 18 H 2.437044 3.327638 2.681105 3.607839 4.372355 19 H 2.457665 2.735703 3.475509 3.427390 3.762631 16 17 18 19 16 H 0.000000 17 C 3.653454 0.000000 18 H 4.341231 1.107587 0.000000 19 H 4.437088 1.100150 1.753030 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671111 0.708742 -0.115713 2 6 0 0.676082 -0.709551 -0.063331 3 6 0 1.886084 -1.402577 -0.011999 4 6 0 3.091088 -0.691954 0.063863 5 6 0 3.086477 0.704137 0.053098 6 6 0 1.878253 1.407408 -0.039240 7 1 0 1.897204 -2.491226 -0.013547 8 1 0 4.033665 -1.234859 0.119187 9 1 0 4.024317 1.253435 0.126780 10 1 0 1.882207 2.496029 -0.056266 11 16 0 -1.795148 -0.015418 0.043499 12 8 0 -2.792707 0.029048 -0.992730 13 8 0 -2.201990 -0.011721 1.429050 14 6 0 -0.640650 -1.378440 -0.234156 15 1 0 -0.727239 -1.827641 -1.242302 16 1 0 -0.807921 -2.218060 0.467240 17 6 0 -0.650326 1.375493 -0.172502 18 1 0 -0.781393 2.119762 0.637210 19 1 0 -0.829620 1.931089 -1.104970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4995605 0.6871608 0.6080523 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 341.3344168254 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.009280 -0.007135 0.002327 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.979618270520E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009441317 0.001869904 0.005513468 2 6 0.006297177 -0.001979517 -0.011997886 3 6 0.000201090 -0.000023771 0.003692305 4 6 -0.000116028 0.000149096 -0.000898855 5 6 -0.000266344 0.000117589 0.000801510 6 6 -0.000046142 -0.000360352 -0.000784707 7 1 -0.000396931 0.000008799 0.000068785 8 1 0.000061628 0.000072359 0.000322030 9 1 0.000095118 -0.000055577 -0.000608193 10 1 -0.000177662 0.000017543 -0.000028860 11 16 0.010826326 0.005615807 0.001665899 12 8 -0.001693991 -0.002507066 -0.003689254 13 8 -0.002643617 -0.003063119 -0.000172876 14 6 -0.009889340 0.012925116 0.005151752 15 1 -0.001721349 -0.000057085 0.000219564 16 1 0.000920992 0.000795245 -0.000051212 17 6 -0.012134996 -0.015315673 0.003018704 18 1 0.000600052 0.001027421 -0.000313170 19 1 0.000642701 0.000763281 -0.001909002 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315673 RMS 0.004609139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026763660 RMS 0.005728752 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.50841 0.00559 0.01074 0.01232 0.01439 Eigenvalues --- 0.01595 0.01828 0.02144 0.02706 0.03103 Eigenvalues --- 0.03325 0.03974 0.05856 0.07153 0.08567 Eigenvalues --- 0.08802 0.09118 0.09746 0.10913 0.11068 Eigenvalues --- 0.11142 0.11798 0.12205 0.13536 0.14521 Eigenvalues --- 0.15210 0.15715 0.16422 0.21183 0.23873 Eigenvalues --- 0.25404 0.26018 0.26254 0.26471 0.26555 Eigenvalues --- 0.27146 0.27793 0.28190 0.31013 0.36181 Eigenvalues --- 0.39132 0.40835 0.46006 0.48882 0.52614 Eigenvalues --- 0.52732 0.53431 0.53770 0.67919 0.75444 Eigenvalues --- 6.93869 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 -0.36189 -0.29722 0.25494 -0.25294 -0.21212 D9 D15 D2 A29 A28 1 -0.20272 -0.19420 0.19047 0.18725 0.18686 RFO step: Lambda0=2.055018593D-05 Lambda=-5.04672732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07418963 RMS(Int)= 0.00246509 Iteration 2 RMS(Cart)= 0.00323038 RMS(Int)= 0.00034681 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00034680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68203 -0.01571 0.00000 -0.00760 -0.00752 2.67451 R2 2.63965 -0.00223 0.00000 -0.00665 -0.00656 2.63309 R3 2.79908 0.00297 0.00000 0.01837 0.01837 2.81744 R4 2.63685 -0.00196 0.00000 -0.00277 -0.00279 2.63405 R5 2.80952 -0.00234 0.00000 0.01220 0.01220 2.82172 R6 2.64749 0.00175 0.00000 0.00227 0.00218 2.64967 R7 2.05736 0.00000 0.00000 -0.00019 -0.00019 2.05716 R8 2.63832 0.00353 0.00000 0.00250 0.00242 2.64074 R9 2.05820 0.00003 0.00000 0.00020 0.00020 2.05840 R10 2.64759 0.00166 0.00000 0.00167 0.00168 2.64927 R11 2.05859 0.00001 0.00000 -0.00010 -0.00010 2.05849 R12 2.05746 0.00001 0.00000 -0.00066 -0.00066 2.05680 R13 2.71942 0.00370 0.00000 0.01124 0.01124 2.73066 R14 2.72886 0.00058 0.00000 0.00248 0.00248 2.73134 R15 3.41606 -0.00427 0.00000 -0.05333 -0.05333 3.36274 R16 2.09209 -0.00004 0.00000 -0.00021 -0.00021 2.09188 R17 2.09146 -0.00080 0.00000 0.00691 0.00691 2.09837 R18 2.09304 0.00040 0.00000 -0.00344 -0.00344 2.08959 R19 2.07898 0.00192 0.00000 0.01518 0.01518 2.09416 A1 2.08838 0.00486 0.00000 0.01324 0.01284 2.10122 A2 2.04246 -0.02532 0.00000 -0.03785 -0.03861 2.00385 A3 2.15068 0.02047 0.00000 0.02820 0.02743 2.17811 A4 2.09523 0.00555 0.00000 -0.00001 0.00004 2.09526 A5 2.02891 -0.02676 0.00000 -0.02207 -0.02228 2.00662 A6 2.15170 0.02145 0.00000 0.02457 0.02452 2.17622 A7 2.08969 -0.00547 0.00000 -0.00616 -0.00623 2.08347 A8 2.10069 0.00233 0.00000 0.00084 0.00086 2.10156 A9 2.09266 0.00316 0.00000 0.00520 0.00521 2.09786 A10 2.09897 0.00008 0.00000 0.00379 0.00367 2.10264 A11 2.08779 0.00006 0.00000 -0.00135 -0.00131 2.08648 A12 2.09636 -0.00015 0.00000 -0.00233 -0.00229 2.09406 A13 2.10053 0.00020 0.00000 0.00132 0.00132 2.10184 A14 2.09539 -0.00017 0.00000 -0.00125 -0.00125 2.09414 A15 2.08722 -0.00003 0.00000 -0.00002 -0.00003 2.08720 A16 2.09185 -0.00511 0.00000 -0.01056 -0.01041 2.08145 A17 2.09716 0.00237 0.00000 0.00388 0.00380 2.10096 A18 2.09416 0.00275 0.00000 0.00664 0.00655 2.10071 A19 2.08924 0.00187 0.00000 -0.00720 -0.00734 2.08190 A20 1.93416 -0.00690 0.00000 -0.02338 -0.02346 1.91070 A21 1.90629 -0.00163 0.00000 0.00755 0.00747 1.91376 A22 1.78109 -0.00510 0.00000 0.05159 0.05160 1.83269 A23 1.93526 0.00158 0.00000 -0.01698 -0.01775 1.91752 A24 1.98488 0.00197 0.00000 -0.03816 -0.03789 1.94699 A25 1.97780 -0.00133 0.00000 0.01268 0.01262 1.99042 A26 1.95859 0.00360 0.00000 -0.03721 -0.03669 1.92191 A27 1.83120 -0.00062 0.00000 0.02531 0.02515 1.85635 A28 1.96062 -0.00027 0.00000 0.00467 0.00454 1.96516 A29 1.98801 -0.00191 0.00000 -0.03756 -0.03769 1.95032 A30 1.83484 0.00019 0.00000 -0.00425 -0.00450 1.83034 D1 -0.06300 0.00180 0.00000 0.02970 0.02965 -0.03336 D2 -3.07883 -0.00172 0.00000 0.00682 0.00697 -3.07186 D3 3.13853 0.00088 0.00000 -0.03595 -0.03491 3.10362 D4 0.12270 -0.00264 0.00000 -0.05883 -0.05759 0.06512 D5 0.02917 -0.00111 0.00000 -0.01448 -0.01453 0.01464 D6 -3.11777 -0.00041 0.00000 -0.02146 -0.02182 -3.13958 D7 3.10693 -0.00181 0.00000 0.05303 0.05441 -3.12185 D8 -0.04000 -0.00111 0.00000 0.04605 0.04712 0.00711 D9 2.18115 0.00133 0.00000 0.01908 0.01878 2.19994 D10 -2.01830 0.00000 0.00000 -0.01011 -0.01022 -2.02852 D11 -0.89817 0.00104 0.00000 -0.04844 -0.04834 -0.94651 D12 1.18556 -0.00029 0.00000 -0.07764 -0.07733 1.10822 D13 0.06276 -0.00168 0.00000 -0.02905 -0.02870 0.03406 D14 -3.09700 -0.00062 0.00000 -0.03674 -0.03671 -3.13371 D15 3.06936 -0.00160 0.00000 -0.00813 -0.00741 3.06195 D16 -0.09040 -0.00055 0.00000 -0.01583 -0.01542 -0.10582 D17 -0.28244 0.00447 0.00000 0.09149 0.09149 -0.19095 D18 1.82897 0.00075 0.00000 0.12781 0.12767 1.95664 D19 -2.39562 0.00238 0.00000 0.12292 0.12323 -2.27239 D20 2.98940 0.00225 0.00000 0.06989 0.06978 3.05919 D21 -1.18237 -0.00147 0.00000 0.10621 0.10596 -1.07641 D22 0.87623 0.00016 0.00000 0.10132 0.10152 0.97775 D23 -0.02913 0.00049 0.00000 0.01240 0.01234 -0.01680 D24 3.12536 0.00063 0.00000 0.00231 0.00216 3.12752 D25 3.13055 -0.00055 0.00000 0.02010 0.02037 -3.13227 D26 0.00186 -0.00041 0.00000 0.01001 0.01019 0.01205 D27 -0.00468 0.00068 0.00000 0.00312 0.00293 -0.00175 D28 3.12613 0.00038 0.00000 0.00887 0.00891 3.13504 D29 3.12395 0.00054 0.00000 0.01326 0.01317 3.13711 D30 -0.02843 0.00024 0.00000 0.01902 0.01914 -0.00929 D31 0.00437 -0.00020 0.00000 -0.00175 -0.00161 0.00277 D32 -3.13189 -0.00089 0.00000 0.00522 0.00569 -3.12619 D33 -3.12649 0.00011 0.00000 -0.00747 -0.00755 -3.13404 D34 0.02044 -0.00059 0.00000 -0.00050 -0.00025 0.02018 D35 2.29931 -0.00004 0.00000 -0.08198 -0.08162 2.21769 D36 0.21767 0.00184 0.00000 -0.09957 -0.09994 0.11773 D37 -1.85258 0.00100 0.00000 -0.11466 -0.11476 -1.96734 D38 -1.64602 -0.00476 0.00000 -0.10519 -0.10476 -1.75078 D39 2.55553 -0.00287 0.00000 -0.12278 -0.12309 2.43244 D40 0.48528 -0.00372 0.00000 -0.13787 -0.13790 0.34738 Item Value Threshold Converged? Maximum Force 0.026764 0.000450 NO RMS Force 0.005729 0.000300 NO Maximum Displacement 0.281700 0.001800 NO RMS Displacement 0.073317 0.001200 NO Predicted change in Energy=-2.965063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766748 0.704926 -0.052865 2 6 0 0.715353 -0.709426 -0.049300 3 6 0 1.895508 -1.450699 -0.023747 4 6 0 3.126368 -0.782154 0.039857 5 6 0 3.174242 0.614339 0.057210 6 6 0 1.991782 1.365936 0.009127 7 1 0 1.862982 -2.538808 -0.028267 8 1 0 4.049800 -1.358905 0.073285 9 1 0 4.134556 1.125497 0.112910 10 1 0 2.030928 2.453642 0.008254 11 16 0 -1.762339 0.086066 -0.031583 12 8 0 -2.652262 0.140067 -1.168753 13 8 0 -2.318801 0.088437 1.302364 14 6 0 -0.650077 -1.291006 -0.213539 15 1 0 -0.724905 -1.805075 -1.191051 16 1 0 -0.862465 -2.058341 0.560474 17 6 0 -0.560694 1.379036 -0.132481 18 1 0 -0.715144 2.110756 0.682041 19 1 0 -0.667673 1.966122 -1.066268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415290 0.000000 3 C 2.433448 1.393881 0.000000 4 C 2.790665 2.413758 1.402146 0.000000 5 C 2.411710 2.794607 2.430246 1.397422 0.000000 6 C 1.393371 2.437172 2.818471 2.429510 1.401934 7 H 3.424054 2.159660 1.088604 2.164860 3.415999 8 H 3.879915 3.399321 2.158429 1.089260 2.158832 9 H 3.398013 3.883839 3.415962 2.158915 1.089306 10 H 2.158678 3.426229 3.906820 3.416338 2.166240 11 S 2.603791 2.602323 3.967563 4.965719 4.965560 12 O 3.640591 3.649061 4.952151 5.975265 5.972945 13 O 3.425977 3.416091 4.678452 5.657006 5.656898 14 C 2.452948 1.493188 2.557642 3.818989 4.281245 15 H 3.133785 2.139717 2.890459 4.170588 4.755531 16 H 3.265910 2.163541 2.883914 4.220247 4.867391 17 C 1.490927 2.448854 3.748620 4.277250 3.817130 18 H 2.170818 3.245706 4.471868 4.851654 4.213905 19 H 2.162213 3.178922 4.396751 4.813656 4.224906 6 7 8 9 10 6 C 0.000000 7 H 3.907046 0.000000 8 H 3.415305 2.486897 0.000000 9 H 2.158718 4.313596 2.486163 0.000000 10 H 1.088411 4.995407 4.314579 2.490015 0.000000 11 S 3.966504 4.475816 5.989984 5.989547 4.471675 12 O 4.945432 5.372570 6.979055 6.976721 5.354460 13 O 4.678204 5.114715 6.645639 6.643502 5.117524 14 C 3.753444 2.811904 4.709111 5.370174 4.610788 15 H 4.344667 2.930459 4.959378 5.822623 5.212449 16 H 4.491813 2.829404 4.985671 5.942000 5.388382 17 C 2.556434 4.608098 5.366126 4.708489 2.809108 18 H 2.887044 5.363741 5.925692 4.981390 2.848240 19 H 2.930768 5.270299 5.882936 5.015827 2.945288 11 12 13 14 15 11 S 0.000000 12 O 1.445003 0.000000 13 O 1.445362 2.494049 0.000000 14 C 1.779483 2.639914 2.643003 0.000000 15 H 2.448888 2.738390 3.513262 1.106977 0.000000 16 H 2.399747 3.320632 2.698142 1.110409 1.775080 17 C 1.768023 2.642643 2.610626 2.672766 3.359479 18 H 2.388566 3.325880 2.654485 3.518278 4.340772 19 H 2.409041 2.698809 3.444175 3.366948 3.773695 16 17 18 19 16 H 0.000000 17 C 3.519490 0.000000 18 H 4.173470 1.105765 0.000000 19 H 4.345174 1.108184 1.754924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697119 0.705862 -0.049074 2 6 0 0.696457 -0.709108 -0.018984 3 6 0 1.902652 -1.407408 0.000368 4 6 0 3.109647 -0.694514 0.031326 5 6 0 3.107764 0.702879 0.022531 6 6 0 1.898536 1.410990 -0.019493 7 1 0 1.909035 -2.495880 0.016139 8 1 0 4.053553 -1.237391 0.059838 9 1 0 4.049930 1.248760 0.052948 10 1 0 1.898695 2.499193 -0.040759 11 16 0 -1.807527 -0.001887 0.025540 12 8 0 -2.716883 -0.000823 -1.097449 13 8 0 -2.342315 0.005715 1.368304 14 6 0 -0.649728 -1.341770 -0.149885 15 1 0 -0.721725 -1.876393 -1.116525 16 1 0 -0.822103 -2.101528 0.641357 17 6 0 -0.654710 1.330811 -0.118801 18 1 0 -0.822215 2.071716 0.684766 19 1 0 -0.797559 1.896134 -1.061178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5409751 0.6772104 0.6022575 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 341.3075246788 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.004906 0.005803 0.000298 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.100057907239 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049261 0.003258866 0.001399119 2 6 0.000950440 -0.002293149 -0.008933405 3 6 -0.000094447 -0.000359644 0.003868633 4 6 -0.000328662 0.000787372 0.000166738 5 6 -0.000235064 -0.000830409 0.000628308 6 6 0.000033675 0.000094917 -0.000372968 7 1 0.000004299 0.000101574 -0.000749914 8 1 0.000033396 0.000047085 -0.000070462 9 1 0.000013122 -0.000037420 -0.000361380 10 1 0.000107270 -0.000061615 0.000347063 11 16 0.000259612 -0.004468620 -0.001773187 12 8 -0.000770264 0.000508781 -0.000898075 13 8 -0.002431805 -0.001469920 0.000583690 14 6 0.001429456 -0.000384160 0.008195192 15 1 -0.002825766 -0.000884556 0.000231873 16 1 0.001066697 -0.002442247 -0.002043271 17 6 -0.000046561 0.003431578 -0.001053681 18 1 0.002554871 0.003277381 0.001371285 19 1 0.001328990 0.001724186 -0.000535559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933405 RMS 0.002206100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021993245 RMS 0.004766113 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.49965 -0.00140 0.00488 0.01239 0.01336 Eigenvalues --- 0.01627 0.01903 0.02618 0.02729 0.03103 Eigenvalues --- 0.03309 0.03861 0.05161 0.07205 0.08326 Eigenvalues --- 0.08814 0.09153 0.09575 0.10914 0.11052 Eigenvalues --- 0.11140 0.11710 0.12024 0.13541 0.14688 Eigenvalues --- 0.15236 0.15711 0.16454 0.21273 0.24001 Eigenvalues --- 0.25396 0.26020 0.26258 0.26466 0.26558 Eigenvalues --- 0.27254 0.27832 0.28190 0.31409 0.35854 Eigenvalues --- 0.38590 0.40889 0.45986 0.48876 0.52564 Eigenvalues --- 0.52721 0.53320 0.53705 0.68018 0.76333 Eigenvalues --- 6.97864 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D16 1 0.35397 0.28346 -0.26493 0.24370 0.20556 A29 D9 D15 A28 D2 1 -0.20054 0.19645 0.19217 -0.19217 -0.18426 RFO step: Lambda0=1.285865699D-04 Lambda=-4.31644008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12844704 RMS(Int)= 0.02815329 Iteration 2 RMS(Cart)= 0.04335599 RMS(Int)= 0.00189506 Iteration 3 RMS(Cart)= 0.00154310 RMS(Int)= 0.00153114 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00153114 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67451 0.01430 0.00000 0.00530 0.00610 2.68061 R2 2.63309 0.00109 0.00000 0.00759 0.00834 2.64143 R3 2.81744 0.00041 0.00000 -0.01268 -0.01268 2.80476 R4 2.63405 0.00125 0.00000 0.00834 0.00833 2.64238 R5 2.82172 0.00608 0.00000 -0.01365 -0.01365 2.80806 R6 2.64967 -0.00141 0.00000 -0.00520 -0.00595 2.64372 R7 2.05716 -0.00010 0.00000 -0.00011 -0.00011 2.05706 R8 2.64074 -0.00335 0.00000 -0.00060 -0.00137 2.63938 R9 2.05840 0.00000 0.00000 0.00021 0.00021 2.05862 R10 2.64927 -0.00156 0.00000 -0.00483 -0.00486 2.64441 R11 2.05849 -0.00002 0.00000 0.00012 0.00012 2.05861 R12 2.05680 -0.00006 0.00000 0.00083 0.00083 2.05762 R13 2.73066 0.00120 0.00000 0.00827 0.00827 2.73892 R14 2.73134 0.00147 0.00000 -0.00205 -0.00205 2.72929 R15 3.36274 -0.00258 0.00000 0.02882 0.02882 3.39156 R16 2.09188 0.00040 0.00000 0.00089 0.00089 2.09277 R17 2.09837 0.00006 0.00000 0.00785 0.00785 2.10621 R18 2.08959 0.00282 0.00000 0.00342 0.00342 2.09302 R19 2.09416 0.00124 0.00000 0.00561 0.00561 2.09977 A1 2.10122 -0.00333 0.00000 -0.00833 -0.01149 2.08973 A2 2.00385 0.01782 0.00000 0.03199 0.02425 2.02810 A3 2.17811 -0.01449 0.00000 -0.02449 -0.03062 2.14749 A4 2.09526 -0.00496 0.00000 -0.00208 -0.00198 2.09328 A5 2.00662 0.02199 0.00000 0.04561 0.04301 2.04963 A6 2.17622 -0.01692 0.00000 -0.03335 -0.03595 2.14027 A7 2.08347 0.00413 0.00000 0.00680 0.00665 2.09012 A8 2.10156 -0.00207 0.00000 -0.00409 -0.00438 2.09717 A9 2.09786 -0.00205 0.00000 -0.00176 -0.00208 2.09578 A10 2.10264 0.00046 0.00000 -0.00205 -0.00268 2.09996 A11 2.08648 -0.00017 0.00000 0.00332 0.00361 2.09009 A12 2.09406 -0.00029 0.00000 -0.00124 -0.00095 2.09311 A13 2.10184 0.00018 0.00000 -0.00113 -0.00124 2.10060 A14 2.09414 -0.00012 0.00000 -0.00091 -0.00120 2.09294 A15 2.08720 -0.00005 0.00000 0.00221 0.00191 2.08910 A16 2.08145 0.00353 0.00000 0.00904 0.01037 2.09181 A17 2.10096 -0.00164 0.00000 -0.00482 -0.00592 2.09504 A18 2.10071 -0.00189 0.00000 -0.00370 -0.00489 2.09582 A19 2.08190 -0.00097 0.00000 0.00347 0.00333 2.08522 A20 1.91070 0.00052 0.00000 -0.02153 -0.02161 1.88909 A21 1.91376 -0.00074 0.00000 -0.00131 -0.00140 1.91236 A22 1.83269 0.01380 0.00000 -0.01372 -0.01385 1.81884 A23 1.91752 -0.00327 0.00000 0.10516 0.10572 2.02324 A24 1.94699 -0.00336 0.00000 -0.02024 -0.01983 1.92716 A25 1.99042 -0.00529 0.00000 -0.04033 -0.04067 1.94975 A26 1.92191 -0.00223 0.00000 0.05831 0.05837 1.98028 A27 1.85635 0.00006 0.00000 -0.08634 -0.08541 1.77094 A28 1.96516 -0.00439 0.00000 0.00489 0.00477 1.96994 A29 1.95032 -0.00185 0.00000 0.00241 0.00230 1.95262 A30 1.83034 0.00005 0.00000 0.03322 0.03301 1.86335 D1 -0.03336 0.00049 0.00000 0.07960 0.07979 0.04644 D2 -3.07186 0.00035 0.00000 -0.02147 -0.02344 -3.09530 D3 3.10362 0.00030 0.00000 -0.10922 -0.11140 2.99221 D4 0.06512 0.00015 0.00000 -0.21029 -0.21464 -0.14952 D5 0.01464 0.00001 0.00000 -0.04320 -0.04341 -0.02877 D6 -3.13958 0.00003 0.00000 0.00280 0.00364 -3.13594 D7 -3.12185 0.00013 0.00000 0.16535 0.16127 -2.96058 D8 0.00711 0.00015 0.00000 0.21135 0.20833 0.21544 D9 2.19994 0.00260 0.00000 0.07872 0.07855 2.27848 D10 -2.02852 -0.00153 0.00000 0.12592 0.12591 -1.90261 D11 -0.94651 0.00244 0.00000 -0.11956 -0.11954 -1.06605 D12 1.10822 -0.00170 0.00000 -0.07236 -0.07218 1.03604 D13 0.03406 -0.00063 0.00000 -0.07525 -0.07590 -0.04184 D14 -3.13371 -0.00048 0.00000 -0.03386 -0.03345 3.11602 D15 3.06195 0.00203 0.00000 0.04136 0.03795 3.09990 D16 -0.10582 0.00219 0.00000 0.08275 0.08040 -0.02542 D17 -0.19095 0.00084 0.00000 0.27704 0.27671 0.08576 D18 1.95664 0.00104 0.00000 0.27871 0.27920 2.23583 D19 -2.27239 -0.00303 0.00000 0.22616 0.22578 -2.04661 D20 3.05919 -0.00027 0.00000 0.16820 0.16802 -3.05598 D21 -1.07641 -0.00007 0.00000 0.16987 0.17051 -0.90590 D22 0.97775 -0.00414 0.00000 0.11732 0.11709 1.09484 D23 -0.01680 0.00041 0.00000 0.03677 0.03668 0.01989 D24 3.12752 0.00024 0.00000 0.02599 0.02636 -3.12931 D25 -3.13227 0.00026 0.00000 -0.00449 -0.00569 -3.13796 D26 0.01205 0.00008 0.00000 -0.01528 -0.01602 -0.00397 D27 -0.00175 -0.00013 0.00000 -0.00109 -0.00047 -0.00222 D28 3.13504 -0.00003 0.00000 0.03966 0.03965 -3.10850 D29 3.13711 0.00004 0.00000 0.00975 0.00988 -3.13619 D30 -0.00929 0.00015 0.00000 0.05050 0.05000 0.04071 D31 0.00277 -0.00015 0.00000 0.00434 0.00408 0.00684 D32 -3.12619 -0.00017 0.00000 -0.04164 -0.04300 3.11399 D33 -3.13404 -0.00025 0.00000 -0.03624 -0.03594 3.11320 D34 0.02018 -0.00027 0.00000 -0.08222 -0.08302 -0.06283 D35 2.21769 -0.00064 0.00000 -0.24842 -0.24867 1.96902 D36 0.11773 -0.00288 0.00000 -0.34602 -0.34592 -0.22820 D37 -1.96734 0.00220 0.00000 -0.24988 -0.24984 -2.21718 D38 -1.75078 -0.00210 0.00000 -0.26230 -0.26247 -2.01325 D39 2.43244 -0.00434 0.00000 -0.35990 -0.35973 2.07271 D40 0.34738 0.00074 0.00000 -0.26375 -0.26365 0.08373 Item Value Threshold Converged? Maximum Force 0.021993 0.000450 NO RMS Force 0.004766 0.000300 NO Maximum Displacement 0.509202 0.001800 NO RMS Displacement 0.159473 0.001200 NO Predicted change in Energy=-4.195282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757412 0.722323 0.087743 2 6 0 0.701446 -0.690437 -0.027038 3 6 0 1.884670 -1.433742 -0.078865 4 6 0 3.119124 -0.775571 -0.067825 5 6 0 3.174737 0.617341 0.018586 6 6 0 1.996641 1.368919 0.092317 7 1 0 1.845949 -2.519713 -0.142922 8 1 0 4.040720 -1.354096 -0.119803 9 1 0 4.138264 1.125092 -0.004487 10 1 0 2.045588 2.452668 0.185479 11 16 0 -1.778412 0.069782 -0.132153 12 8 0 -2.423169 0.087040 -1.430106 13 8 0 -2.588259 0.071702 1.063706 14 6 0 -0.643347 -1.319713 -0.087300 15 1 0 -0.814639 -2.016065 -0.931214 16 1 0 -0.798129 -1.991033 0.788838 17 6 0 -0.531157 1.443520 -0.061807 18 1 0 -0.712959 2.173150 0.751406 19 1 0 -0.580575 2.009241 -1.016887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418520 0.000000 3 C 2.438665 1.398288 0.000000 4 C 2.800995 2.419521 1.398996 0.000000 5 C 2.420592 2.798130 2.425018 1.396697 0.000000 6 C 1.397782 2.435717 2.810115 2.425788 1.399362 7 H 3.427670 2.160918 1.088547 2.160706 3.410700 8 H 3.890335 3.405848 2.157909 1.089373 2.157694 9 H 3.406008 3.886949 3.410550 2.157586 1.089371 10 H 2.159408 3.425053 3.898713 3.411476 2.161309 11 S 2.627654 2.595896 3.959999 4.970374 4.985602 12 O 3.580998 3.512306 4.764044 5.772082 5.806590 13 O 3.545325 3.548625 4.855814 5.879835 5.882357 14 C 2.482474 1.485964 2.530602 3.801666 4.282658 15 H 3.317889 2.207564 2.889960 4.214114 4.873610 16 H 3.205237 2.146143 2.874177 4.189999 4.814621 17 C 1.484217 2.464608 3.757014 4.271880 3.797722 18 H 2.169640 3.287346 4.521803 4.904178 4.251088 19 H 2.160225 3.148276 4.337217 4.726909 4.136661 6 7 8 9 10 6 C 0.000000 7 H 3.898654 0.000000 8 H 3.411461 2.485200 0.000000 9 H 2.157631 4.307956 2.483785 0.000000 10 H 1.088847 4.987212 4.308736 2.485526 0.000000 11 S 3.998646 4.454390 5.990816 6.011409 4.516859 12 O 4.847237 5.165015 6.750973 6.794289 5.308117 13 O 4.862888 5.275755 6.883093 6.891791 5.283259 14 C 3.772339 2.763999 4.684306 5.371009 4.640651 15 H 4.517635 2.820247 4.967002 5.937756 5.421944 16 H 4.425512 2.852863 4.964452 5.891314 5.310109 17 C 2.533591 4.622167 5.360232 4.680618 2.778335 18 H 2.902261 5.419483 5.983138 5.020375 2.829838 19 H 2.877914 5.211839 5.785600 4.906538 2.922164 11 12 13 14 15 11 S 0.000000 12 O 1.449377 0.000000 13 O 1.444277 2.499318 0.000000 14 C 1.794737 2.636257 2.653966 0.000000 15 H 2.432717 2.694312 3.388836 1.107447 0.000000 16 H 2.460922 3.447153 2.744995 1.114561 1.720314 17 C 1.856812 2.700369 2.716677 2.765627 3.578402 18 H 2.517941 3.469246 2.833790 3.592821 4.515647 19 H 2.445214 2.694580 3.480477 3.456878 4.033015 16 17 18 19 16 H 0.000000 17 C 3.548384 0.000000 18 H 4.165223 1.107577 0.000000 19 H 4.394334 1.111153 1.780801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705960 0.724607 0.102767 2 6 0 0.681183 -0.693067 0.060522 3 6 0 1.880222 -1.410776 0.011458 4 6 0 3.098127 -0.724818 -0.046484 5 6 0 3.122240 0.671591 -0.031557 6 6 0 1.928737 1.398788 0.038811 7 1 0 1.866148 -2.499199 0.002992 8 1 0 4.031706 -1.283996 -0.096312 9 1 0 4.072109 1.199432 -0.108120 10 1 0 1.953898 2.486704 0.076146 11 16 0 -1.818403 0.003899 -0.010103 12 8 0 -2.499466 -0.059462 -1.287926 13 8 0 -2.594268 0.047947 1.207283 14 6 0 -0.649066 -1.355196 0.071098 15 1 0 -0.826924 -2.097196 -0.731548 16 1 0 -0.762890 -1.984575 0.983881 17 6 0 -0.603451 1.407616 -0.045027 18 1 0 -0.780113 2.173206 0.735607 19 1 0 -0.693327 1.922882 -1.025375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4909378 0.6745866 0.5977641 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 340.2346766521 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.011211 0.011698 0.003580 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.965046648398E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002680179 -0.000265237 -0.015963265 2 6 0.005576257 -0.003535618 0.000377617 3 6 -0.001338078 0.000457427 0.000108757 4 6 0.000603570 -0.000169651 0.001715767 5 6 0.000277416 0.000361388 -0.001391361 6 6 -0.000771274 -0.000191003 0.006350030 7 1 -0.000120721 0.000001661 -0.000258199 8 1 -0.000044633 -0.000074709 -0.000455767 9 1 0.000057031 0.000039791 0.001238829 10 1 -0.000180333 0.000153088 -0.001619747 11 16 0.016835783 0.011005356 -0.000261122 12 8 0.002035027 0.002153922 0.004975877 13 8 0.001877485 0.001493216 -0.001781837 14 6 -0.008538601 0.006722689 0.006359271 15 1 0.004221241 0.002522651 -0.002314025 16 1 -0.001538865 0.002682549 0.000009761 17 6 -0.021461556 -0.021342694 0.002085297 18 1 -0.001677306 -0.003207573 -0.002730673 19 1 0.001507378 0.001192745 0.003554791 ------------------------------------------------------------------- Cartesian Forces: Max 0.021461556 RMS 0.005865256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.079237521 RMS 0.015761340 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.50492 0.00443 0.00598 0.01233 0.01330 Eigenvalues --- 0.01733 0.01910 0.02648 0.02734 0.03102 Eigenvalues --- 0.03309 0.03884 0.05278 0.07310 0.08358 Eigenvalues --- 0.08807 0.09151 0.09632 0.10910 0.11052 Eigenvalues --- 0.11143 0.11738 0.12074 0.13579 0.14541 Eigenvalues --- 0.15246 0.15645 0.16458 0.21215 0.23921 Eigenvalues --- 0.25398 0.26002 0.26267 0.26458 0.26554 Eigenvalues --- 0.27260 0.27835 0.28190 0.31703 0.35876 Eigenvalues --- 0.38581 0.40913 0.45924 0.48884 0.52562 Eigenvalues --- 0.52689 0.53321 0.53722 0.67971 0.76087 Eigenvalues --- 7.00794 Eigenvectors required to have negative eigenvalues: D11 R15 D10 D3 D9 1 0.35972 0.28298 -0.26961 0.23948 0.19842 D16 A29 D7 A28 D2 1 0.19742 -0.19708 -0.19199 -0.18884 -0.18750 RFO step: Lambda0=6.229827430D-04 Lambda=-9.16874909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05645057 RMS(Int)= 0.00146888 Iteration 2 RMS(Cart)= 0.00261544 RMS(Int)= 0.00055015 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00055015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68061 -0.03383 0.00000 0.00044 0.00067 2.68128 R2 2.64143 -0.00385 0.00000 -0.00679 -0.00656 2.63487 R3 2.80476 0.00714 0.00000 0.01097 0.01097 2.81573 R4 2.64238 -0.00655 0.00000 -0.00911 -0.00910 2.63328 R5 2.80806 -0.02502 0.00000 0.00716 0.00716 2.81522 R6 2.64372 0.00396 0.00000 0.00551 0.00528 2.64900 R7 2.05706 0.00002 0.00000 -0.00039 -0.00039 2.05667 R8 2.63938 0.00918 0.00000 -0.00022 -0.00046 2.63892 R9 2.05862 0.00002 0.00000 0.00004 0.00004 2.05865 R10 2.64441 0.00578 0.00000 0.00442 0.00442 2.64883 R11 2.05861 0.00004 0.00000 0.00017 0.00017 2.05878 R12 2.05762 0.00001 0.00000 -0.00054 -0.00054 2.05709 R13 2.73892 -0.00534 0.00000 -0.00405 -0.00405 2.73487 R14 2.72929 -0.00253 0.00000 0.00384 0.00384 2.73313 R15 3.39156 -0.00185 0.00000 -0.05082 -0.05082 3.34074 R16 2.09277 -0.00048 0.00000 0.00329 0.00329 2.09606 R17 2.10621 -0.00139 0.00000 -0.00292 -0.00292 2.10329 R18 2.09302 -0.00384 0.00000 0.00355 0.00355 2.09657 R19 2.09977 -0.00252 0.00000 -0.00126 -0.00126 2.09852 A1 2.08973 0.00506 0.00000 0.00464 0.00358 2.09331 A2 2.02810 -0.04484 0.00000 -0.01041 -0.01261 2.01550 A3 2.14749 0.04043 0.00000 0.02491 0.02302 2.17051 A4 2.09328 0.01908 0.00000 0.00669 0.00662 2.09991 A5 2.04963 -0.07924 0.00000 -0.03910 -0.03977 2.00986 A6 2.14027 0.06016 0.00000 0.03241 0.03153 2.17180 A7 2.09012 -0.01473 0.00000 -0.00736 -0.00738 2.08274 A8 2.09717 0.00725 0.00000 0.00427 0.00426 2.10143 A9 2.09578 0.00751 0.00000 0.00325 0.00322 2.09900 A10 2.09996 -0.00061 0.00000 0.00249 0.00223 2.10219 A11 2.09009 0.00019 0.00000 -0.00270 -0.00260 2.08749 A12 2.09311 0.00042 0.00000 0.00029 0.00039 2.09350 A13 2.10060 0.00153 0.00000 0.00248 0.00243 2.10303 A14 2.09294 -0.00069 0.00000 0.00027 0.00023 2.09317 A15 2.08910 -0.00086 0.00000 -0.00221 -0.00225 2.08685 A16 2.09181 -0.01024 0.00000 -0.00705 -0.00663 2.08518 A17 2.09504 0.00495 0.00000 0.00494 0.00468 2.09972 A18 2.09582 0.00533 0.00000 0.00257 0.00230 2.09812 A19 2.08522 -0.00155 0.00000 -0.01261 -0.01261 2.07261 A20 1.88909 0.00464 0.00000 0.02792 0.02792 1.91700 A21 1.91236 0.00159 0.00000 -0.00681 -0.00681 1.90555 A22 1.81884 -0.05967 0.00000 0.02007 0.02019 1.83903 A23 2.02324 0.01404 0.00000 -0.05504 -0.05503 1.96821 A24 1.92716 0.01978 0.00000 0.00722 0.00735 1.93451 A25 1.94975 0.02282 0.00000 0.02616 0.02646 1.97621 A26 1.98028 0.01363 0.00000 -0.03017 -0.03013 1.95015 A27 1.77094 -0.00557 0.00000 0.02791 0.02807 1.79901 A28 1.96994 0.00302 0.00000 -0.01742 -0.01771 1.95223 A29 1.95262 -0.00112 0.00000 -0.01095 -0.01124 1.94138 A30 1.86335 -0.00140 0.00000 -0.02471 -0.02527 1.83809 D1 0.04644 -0.00199 0.00000 -0.05067 -0.05051 -0.00408 D2 -3.09530 -0.00181 0.00000 0.00903 0.00808 -3.08721 D3 2.99221 0.00607 0.00000 0.05582 0.05490 3.04712 D4 -0.14952 0.00625 0.00000 0.11551 0.11350 -0.03602 D5 -0.02877 0.00095 0.00000 0.02893 0.02857 -0.00020 D6 -3.13594 -0.00043 0.00000 0.01372 0.01385 -3.12209 D7 -2.96058 0.00259 0.00000 -0.08084 -0.08233 -3.04291 D8 0.21544 0.00121 0.00000 -0.09604 -0.09705 0.11839 D9 2.27848 -0.00384 0.00000 -0.07304 -0.07344 2.20504 D10 -1.90261 -0.00431 0.00000 -0.12552 -0.12547 -2.02808 D11 -1.06605 -0.00030 0.00000 0.03463 0.03459 -1.03146 D12 1.03604 -0.00077 0.00000 -0.01784 -0.01744 1.01860 D13 -0.04184 0.00243 0.00000 0.04643 0.04619 0.00435 D14 3.11602 0.00081 0.00000 0.03511 0.03536 -3.13180 D15 3.09990 0.00226 0.00000 -0.01647 -0.01812 3.08178 D16 -0.02542 0.00064 0.00000 -0.02779 -0.02895 -0.05437 D17 0.08576 -0.00206 0.00000 -0.10828 -0.10806 -0.02231 D18 2.23583 -0.00883 0.00000 -0.09414 -0.09421 2.14163 D19 -2.04661 0.00688 0.00000 -0.08815 -0.08816 -2.13477 D20 -3.05598 -0.00188 0.00000 -0.04685 -0.04673 -3.10272 D21 -0.90590 -0.00866 0.00000 -0.03272 -0.03288 -0.93878 D22 1.09484 0.00705 0.00000 -0.02673 -0.02683 1.06801 D23 0.01989 -0.00126 0.00000 -0.02021 -0.02028 -0.00040 D24 -3.12931 -0.00108 0.00000 -0.00822 -0.00805 -3.13736 D25 -3.13796 0.00036 0.00000 -0.00889 -0.00946 3.13576 D26 -0.00397 0.00053 0.00000 0.00310 0.00277 -0.00120 D27 -0.00222 -0.00078 0.00000 -0.00198 -0.00168 -0.00389 D28 -3.10850 -0.00023 0.00000 -0.01994 -0.01988 -3.12838 D29 -3.13619 -0.00095 0.00000 -0.01397 -0.01393 3.13306 D30 0.04071 -0.00040 0.00000 -0.03193 -0.03214 0.00857 D31 0.00684 0.00067 0.00000 -0.00264 -0.00269 0.00416 D32 3.11399 0.00204 0.00000 0.01262 0.01207 3.12606 D33 3.11320 0.00012 0.00000 0.01533 0.01550 3.12871 D34 -0.06283 0.00149 0.00000 0.03059 0.03026 -0.03257 D35 1.96902 -0.00193 0.00000 0.04924 0.04937 2.01839 D36 -0.22820 0.00732 0.00000 0.08783 0.08772 -0.14048 D37 -2.21718 -0.00912 0.00000 0.05462 0.05460 -2.16258 D38 -2.01325 0.00083 0.00000 0.04916 0.04929 -1.96396 D39 2.07271 0.01008 0.00000 0.08775 0.08764 2.16035 D40 0.08373 -0.00635 0.00000 0.05454 0.05452 0.13825 Item Value Threshold Converged? Maximum Force 0.079238 0.000450 NO RMS Force 0.015761 0.000300 NO Maximum Displacement 0.168798 0.001800 NO RMS Displacement 0.056148 0.001200 NO Predicted change in Energy=-4.891705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760170 0.709615 0.019968 2 6 0 0.715621 -0.707830 -0.025463 3 6 0 1.895863 -1.448152 -0.052154 4 6 0 3.127167 -0.778570 -0.028354 5 6 0 3.173317 0.616245 0.021117 6 6 0 1.989686 1.366779 0.042982 7 1 0 1.863350 -2.535118 -0.096191 8 1 0 4.052595 -1.352805 -0.053068 9 1 0 4.134848 1.128441 0.026843 10 1 0 2.030891 2.453261 0.096155 11 16 0 -1.756052 0.083121 -0.101938 12 8 0 -2.464303 0.160915 -1.361624 13 8 0 -2.520288 0.063360 1.125811 14 6 0 -0.649934 -1.295809 -0.119810 15 1 0 -0.776573 -1.946712 -1.008959 16 1 0 -0.841971 -1.989280 0.729318 17 6 0 -0.558458 1.395948 -0.081690 18 1 0 -0.721573 2.103422 0.757218 19 1 0 -0.620451 2.013574 -1.002493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418872 0.000000 3 C 2.439458 1.393470 0.000000 4 C 2.796373 2.412585 1.401790 0.000000 5 C 2.414954 2.792063 2.428784 1.396455 0.000000 6 C 1.394312 2.435556 2.818101 2.429295 1.401700 7 H 3.429109 2.158996 1.088343 2.165016 3.414800 8 H 3.885740 3.398845 2.158839 1.089391 2.157728 9 H 3.400576 3.881462 3.414400 2.157582 1.089458 10 H 2.158898 3.425963 3.906565 3.414975 2.164578 11 S 2.595906 2.596271 3.960272 4.959209 4.959642 12 O 3.550647 3.556959 4.828545 5.824498 5.822548 13 O 3.521638 3.520124 4.814006 5.825348 5.826076 14 C 2.455535 1.489752 2.551248 3.813449 4.277039 15 H 3.236717 2.174565 2.882004 4.191100 4.819900 16 H 3.217773 2.153578 2.898146 4.218286 4.838682 17 C 1.490022 2.460147 3.756790 4.279627 3.813745 18 H 2.163746 3.252884 4.485502 4.871940 4.233640 19 H 2.156815 3.185234 4.383894 4.773851 4.170490 6 7 8 9 10 6 C 0.000000 7 H 3.906422 0.000000 8 H 3.414814 2.488477 0.000000 9 H 2.158422 4.312366 2.483895 0.000000 10 H 1.088563 4.994897 4.312272 2.487285 0.000000 11 S 3.962239 4.467133 5.983699 5.984312 4.471884 12 O 4.823385 5.253427 6.817157 6.812690 5.252308 13 O 4.817809 5.240387 6.826277 6.828833 5.242618 14 C 3.752795 2.802328 4.703348 5.365877 4.613999 15 H 4.442746 2.854568 4.958560 5.886553 5.335062 16 H 4.444375 2.880654 4.997399 5.914591 5.328265 17 C 2.551359 4.617212 5.368265 4.702176 2.802547 18 H 2.898914 5.378307 5.949348 5.006881 2.852271 19 H 2.885165 5.261297 5.837060 4.945287 2.903441 11 12 13 14 15 11 S 0.000000 12 O 1.447232 0.000000 13 O 1.446310 2.489977 0.000000 14 C 1.767842 2.637438 2.626240 0.000000 15 H 2.429463 2.723031 3.411477 1.109188 0.000000 16 H 2.412753 3.409889 2.680911 1.113014 1.740028 17 C 1.777120 2.606873 2.661320 2.693581 3.475741 18 H 2.426914 3.361538 2.744647 3.511279 4.418822 19 H 2.413967 2.638392 3.455776 3.425202 3.963367 16 17 18 19 16 H 0.000000 17 C 3.492547 0.000000 18 H 4.094567 1.109456 0.000000 19 H 4.367045 1.110488 1.764903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694229 0.710284 0.051364 2 6 0 0.696796 -0.708477 0.033816 3 6 0 1.900559 -1.409225 -0.007008 4 6 0 3.108637 -0.698428 -0.025240 5 6 0 3.108533 0.697854 -0.003264 6 6 0 1.900924 1.408597 0.032623 7 1 0 1.903963 -2.497326 -0.029697 8 1 0 4.052208 -1.241712 -0.061151 9 1 0 4.051991 1.241989 -0.030154 10 1 0 1.906435 2.496686 0.064246 11 16 0 -1.801418 -0.002437 0.001360 12 8 0 -2.540928 0.026752 -1.242326 13 8 0 -2.535860 -0.023599 1.247137 14 6 0 -0.649826 -1.343620 -0.016808 15 1 0 -0.774878 -2.015791 -0.890218 16 1 0 -0.798458 -2.026272 0.849618 17 6 0 -0.648947 1.349919 -0.031781 18 1 0 -0.816489 2.067921 0.797252 19 1 0 -0.753216 1.946860 -0.962357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5299101 0.6779505 0.6018548 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 341.1794218689 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.015180 -0.002390 -0.003216 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.100755024169 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002737551 0.000599512 -0.006080953 2 6 0.000317791 0.000134868 -0.004915059 3 6 -0.000085285 0.000099220 0.001439894 4 6 0.000118471 0.000302180 0.000471563 5 6 0.000122519 -0.000322754 -0.000387925 6 6 -0.000609070 0.000036602 0.003461629 7 1 0.000043247 -0.000008213 0.000023882 8 1 -0.000018929 -0.000050071 -0.000004210 9 1 -0.000009901 0.000027283 0.000493577 10 1 0.000040321 0.000052436 -0.001149573 11 16 -0.004920178 0.003547522 -0.004371990 12 8 -0.001458997 -0.001801996 -0.000316886 13 8 0.000923776 0.000859527 0.000597530 14 6 0.001010263 -0.005293138 0.005664168 15 1 0.000973524 0.001286818 -0.000969578 16 1 -0.000061989 -0.000432709 -0.000059352 17 6 0.000414904 -0.000986914 0.006383546 18 1 0.000185920 0.000699763 -0.000955025 19 1 0.000276062 0.001250065 0.000674761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383546 RMS 0.002133054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007928739 RMS 0.002084939 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.49834 -0.00006 0.00649 0.01231 0.01369 Eigenvalues --- 0.01583 0.01930 0.02690 0.02842 0.03103 Eigenvalues --- 0.03330 0.03975 0.04909 0.07340 0.08404 Eigenvalues --- 0.08824 0.09109 0.09671 0.10913 0.11064 Eigenvalues --- 0.11145 0.11688 0.12219 0.13777 0.14724 Eigenvalues --- 0.15304 0.15690 0.16471 0.21315 0.24051 Eigenvalues --- 0.25396 0.26008 0.26297 0.26460 0.26558 Eigenvalues --- 0.27326 0.27877 0.28190 0.33778 0.36450 Eigenvalues --- 0.38823 0.40870 0.46263 0.48899 0.52575 Eigenvalues --- 0.52714 0.53356 0.53761 0.67999 0.76229 Eigenvalues --- 7.04307 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D3 A29 1 -0.35677 0.27335 -0.25956 -0.24152 0.21093 D16 A28 D9 D15 D2 1 -0.20822 0.19749 -0.19199 -0.19024 0.18884 RFO step: Lambda0=5.991422142D-05 Lambda=-4.58639286D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09948580 RMS(Int)= 0.02460392 Iteration 2 RMS(Cart)= 0.03731107 RMS(Int)= 0.00290151 Iteration 3 RMS(Cart)= 0.00130257 RMS(Int)= 0.00264673 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00264673 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00264673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68128 0.00246 0.00000 0.00835 0.00962 2.69090 R2 2.63487 -0.00018 0.00000 -0.00237 -0.00100 2.63387 R3 2.81573 -0.00075 0.00000 -0.00321 -0.00321 2.81253 R4 2.63328 0.00048 0.00000 0.00047 0.00031 2.63359 R5 2.81522 0.00393 0.00000 0.00767 0.00767 2.82289 R6 2.64900 -0.00007 0.00000 0.00094 -0.00045 2.64855 R7 2.05667 0.00001 0.00000 -0.00011 -0.00011 2.05656 R8 2.63892 -0.00093 0.00000 -0.00355 -0.00479 2.63413 R9 2.05865 0.00001 0.00000 0.00008 0.00008 2.05873 R10 2.64883 -0.00040 0.00000 0.00078 0.00091 2.64974 R11 2.05878 0.00001 0.00000 0.00039 0.00039 2.05916 R12 2.05709 0.00000 0.00000 0.00031 0.00031 2.05739 R13 2.73487 0.00089 0.00000 0.00654 0.00654 2.74141 R14 2.73313 0.00001 0.00000 0.00577 0.00577 2.73890 R15 3.34074 0.00540 0.00000 0.01048 0.01048 3.35122 R16 2.09606 -0.00009 0.00000 0.02180 0.02180 2.11786 R17 2.10329 0.00024 0.00000 -0.01840 -0.01840 2.08489 R18 2.09657 -0.00030 0.00000 0.01547 0.01547 2.11204 R19 2.09852 0.00012 0.00000 -0.00440 -0.00440 2.09412 A1 2.09331 0.00036 0.00000 -0.00427 -0.01124 2.08207 A2 2.01550 0.00234 0.00000 0.01549 0.00199 2.01749 A3 2.17051 -0.00245 0.00000 0.01167 -0.00156 2.16895 A4 2.09991 -0.00218 0.00000 0.00001 -0.00076 2.09915 A5 2.00986 0.00753 0.00000 0.01407 0.00944 2.01930 A6 2.17180 -0.00525 0.00000 -0.02183 -0.02581 2.14599 A7 2.08274 0.00138 0.00000 0.00051 0.00001 2.08275 A8 2.10143 -0.00065 0.00000 0.00212 0.00208 2.10351 A9 2.09900 -0.00073 0.00000 -0.00246 -0.00253 2.09647 A10 2.10219 0.00010 0.00000 -0.00071 -0.00214 2.10005 A11 2.08749 -0.00011 0.00000 -0.00058 -0.00002 2.08747 A12 2.09350 0.00000 0.00000 0.00118 0.00174 2.09524 A13 2.10303 -0.00027 0.00000 0.00109 0.00090 2.10393 A14 2.09317 0.00019 0.00000 0.00117 0.00063 2.09380 A15 2.08685 0.00009 0.00000 -0.00146 -0.00199 2.08486 A16 2.08518 0.00061 0.00000 0.00289 0.00475 2.08993 A17 2.09972 -0.00025 0.00000 -0.00071 -0.00318 2.09654 A18 2.09812 -0.00037 0.00000 -0.00073 -0.00323 2.09489 A19 2.07261 0.00040 0.00000 0.00330 0.00350 2.07612 A20 1.91700 -0.00209 0.00000 -0.04158 -0.04146 1.87554 A21 1.90555 0.00052 0.00000 0.03017 0.03029 1.93585 A22 1.83903 0.00793 0.00000 -0.00246 -0.00853 1.83050 A23 1.96821 -0.00234 0.00000 -0.09906 -0.10266 1.86555 A24 1.93451 -0.00309 0.00000 0.07634 0.07358 2.00809 A25 1.97621 -0.00497 0.00000 -0.07171 -0.07608 1.90013 A26 1.95015 0.00054 0.00000 0.08364 0.08090 2.03105 A27 1.79901 0.00144 0.00000 0.01838 0.02243 1.82144 A28 1.95223 0.00013 0.00000 -0.02856 -0.02849 1.92374 A29 1.94138 -0.00009 0.00000 0.02441 0.02449 1.96587 A30 1.83809 -0.00121 0.00000 -0.01188 -0.01172 1.82636 D1 -0.00408 0.00076 0.00000 -0.14548 -0.14509 -0.14917 D2 -3.08721 -0.00081 0.00000 -0.00488 -0.00277 -3.08998 D3 3.04712 0.00347 0.00000 0.12159 0.12070 -3.11537 D4 -0.03602 0.00190 0.00000 0.26219 0.26302 0.22700 D5 -0.00020 0.00006 0.00000 0.09041 0.09013 0.08993 D6 -3.12209 0.00022 0.00000 0.00631 0.00567 -3.11642 D7 -3.04291 -0.00319 0.00000 -0.20183 -0.20036 3.03992 D8 0.11839 -0.00302 0.00000 -0.28594 -0.28482 -0.16643 D9 2.20504 -0.00092 0.00000 -0.34981 -0.35006 1.85498 D10 -2.02808 -0.00242 0.00000 -0.36722 -0.36760 -2.39568 D11 -1.03146 0.00210 0.00000 -0.07032 -0.06994 -1.10140 D12 1.01860 0.00061 0.00000 -0.08774 -0.08748 0.93112 D13 0.00435 -0.00100 0.00000 0.11871 0.11889 0.12324 D14 -3.13180 -0.00089 0.00000 0.08122 0.08095 -3.05085 D15 3.08178 0.00118 0.00000 -0.03426 -0.03280 3.04899 D16 -0.05437 0.00129 0.00000 -0.07175 -0.07074 -0.12510 D17 -0.02231 0.00504 0.00000 -0.05437 -0.05500 -0.07731 D18 2.14163 0.00289 0.00000 -0.20632 -0.20322 1.93841 D19 -2.13477 0.00126 0.00000 -0.19547 -0.19687 -2.33164 D20 -3.10272 0.00326 0.00000 0.09190 0.09055 -3.01216 D21 -0.93878 0.00110 0.00000 -0.06005 -0.05767 -0.99645 D22 1.06801 -0.00052 0.00000 -0.04920 -0.05132 1.01669 D23 -0.00040 0.00044 0.00000 -0.03929 -0.03911 -0.03951 D24 -3.13736 0.00023 0.00000 -0.01235 -0.01248 3.13334 D25 3.13576 0.00033 0.00000 -0.00184 -0.00131 3.13445 D26 -0.00120 0.00012 0.00000 0.02510 0.02532 0.02412 D27 -0.00389 0.00037 0.00000 -0.01480 -0.01507 -0.01896 D28 -3.12838 -0.00043 0.00000 -0.06937 -0.06957 3.08523 D29 3.13306 0.00058 0.00000 -0.04184 -0.04183 3.09123 D30 0.00857 -0.00023 0.00000 -0.09640 -0.09633 -0.08776 D31 0.00416 -0.00062 0.00000 -0.01139 -0.01149 -0.00733 D32 3.12606 -0.00078 0.00000 0.07264 0.07289 -3.08423 D33 3.12871 0.00019 0.00000 0.04301 0.04276 -3.11172 D34 -0.03257 0.00003 0.00000 0.12704 0.12714 0.09457 D35 2.01839 0.00116 0.00000 0.05816 0.05865 2.07704 D36 -0.14048 0.00160 0.00000 0.22798 0.22595 0.08547 D37 -2.16258 0.00266 0.00000 0.19530 0.19700 -1.96558 D38 -1.96396 0.00045 0.00000 0.05369 0.05408 -1.90989 D39 2.16035 0.00090 0.00000 0.22351 0.22137 2.38172 D40 0.13825 0.00195 0.00000 0.19083 0.19243 0.33068 Item Value Threshold Converged? Maximum Force 0.007929 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.474681 0.001800 NO RMS Displacement 0.128503 0.001200 NO Predicted change in Energy=-4.292864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755173 0.723503 -0.086156 2 6 0 0.706893 -0.694692 0.032430 3 6 0 1.881868 -1.443206 -0.004740 4 6 0 3.117484 -0.781713 -0.009655 5 6 0 3.170047 0.611128 -0.025221 6 6 0 1.990459 1.368454 -0.059058 7 1 0 1.844730 -2.530840 0.000696 8 1 0 4.038855 -1.362657 -0.030843 9 1 0 4.132292 1.120056 0.024202 10 1 0 2.041640 2.453973 -0.125031 11 16 0 -1.763711 0.067842 -0.194683 12 8 0 -2.451376 -0.037599 -1.467673 13 8 0 -2.547313 0.206033 1.016732 14 6 0 -0.650996 -1.307857 -0.075439 15 1 0 -0.675031 -1.878135 -1.039919 16 1 0 -0.885418 -2.062440 0.694541 17 6 0 -0.556600 1.421073 0.001930 18 1 0 -0.652548 1.940536 0.986857 19 1 0 -0.662540 2.226951 -0.751303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423963 0.000000 3 C 2.443501 1.393636 0.000000 4 C 2.802149 2.412529 1.401551 0.000000 5 C 2.418255 2.788479 2.424894 1.393919 0.000000 6 C 1.393782 2.431560 2.814280 2.428136 1.402182 7 H 3.432991 2.160352 1.088282 2.163206 3.410147 8 H 3.890719 3.398846 2.158648 1.089435 2.156545 9 H 3.402112 3.876433 3.411093 2.155854 1.089663 10 H 2.156626 3.423512 3.902306 3.411805 2.163179 11 S 2.605081 2.595557 3.950897 4.958028 4.966471 12 O 3.573489 3.557631 4.784653 5.804457 5.839684 13 O 3.520022 3.517103 4.835394 5.841151 5.825631 14 C 2.470596 1.493810 2.537462 3.805600 4.276142 15 H 3.118279 2.111914 2.792578 4.080043 4.691552 16 H 3.326034 2.201040 2.920670 4.261382 4.910480 17 C 1.488326 2.464509 3.761684 4.283842 3.813744 18 H 2.148070 3.115034 4.342377 4.755715 4.171793 19 H 2.170872 3.320479 4.527849 4.887810 4.222180 6 7 8 9 10 6 C 0.000000 7 H 3.902474 0.000000 8 H 3.414043 2.485927 0.000000 9 H 2.157795 4.308426 2.485080 0.000000 10 H 1.088725 4.990285 4.308643 2.484438 0.000000 11 S 3.975396 4.451086 5.978540 5.993155 4.492122 12 O 4.867348 5.179660 6.778153 6.849126 5.310161 13 O 4.806238 5.273789 6.850972 6.814520 5.235967 14 C 3.760344 2.780311 4.690383 5.365121 4.626457 15 H 4.313613 2.803230 4.848161 5.764707 5.194658 16 H 4.539781 2.855613 5.026365 5.979552 5.444019 17 C 2.548333 4.624285 5.372936 4.698597 2.798902 18 H 2.899431 5.215565 5.827183 4.949200 2.959487 19 H 2.873086 5.430330 5.958814 4.981670 2.785021 11 12 13 14 15 11 S 0.000000 12 O 1.450691 0.000000 13 O 1.449364 2.498165 0.000000 14 C 1.773387 2.606384 2.660962 0.000000 15 H 2.384632 2.593443 3.475487 1.120722 0.000000 16 H 2.469862 3.350727 2.830490 1.103276 1.756868 17 C 1.824009 2.806712 2.543440 2.731658 3.461827 18 H 2.477438 3.629534 2.568955 3.417679 4.323259 19 H 2.486796 2.973433 3.280613 3.598859 4.115238 16 17 18 19 16 H 0.000000 17 C 3.566889 0.000000 18 H 4.020384 1.117644 0.000000 19 H 4.531998 1.108161 1.761627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695639 0.722535 -0.045951 2 6 0 0.691498 -0.690426 0.130674 3 6 0 1.884978 -1.408254 0.080180 4 6 0 3.100552 -0.714819 0.003554 5 6 0 3.113354 0.677134 -0.069349 6 6 0 1.912489 1.400745 -0.089941 7 1 0 1.878644 -2.495365 0.130256 8 1 0 4.036548 -1.271383 -0.028332 9 1 0 4.062063 1.213117 -0.075603 10 1 0 1.930753 2.483647 -0.200897 11 16 0 -1.806086 -0.003902 -0.035689 12 8 0 -2.535440 -0.179466 -1.277351 13 8 0 -2.549599 0.162654 1.197236 14 6 0 -0.651599 -1.343449 0.097250 15 1 0 -0.693947 -1.953029 -0.842237 16 1 0 -0.837133 -2.071978 0.904741 17 6 0 -0.631252 1.387911 0.062436 18 1 0 -0.706606 1.944373 1.028769 19 1 0 -0.786575 2.159285 -0.717870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5039142 0.6776175 0.6002776 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 340.7104442410 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.030171 0.000442 0.001501 Ang= 3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.931409521644E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002243492 -0.003044686 0.019908713 2 6 -0.000388421 0.000016805 -0.014549840 3 6 0.000199561 0.000544606 0.005756900 4 6 0.000607046 -0.001026155 -0.002282942 5 6 0.000515178 0.001585552 0.003102896 6 6 -0.000287109 0.000772593 -0.007419676 7 1 -0.000147529 -0.000071413 0.000277480 8 1 0.000085110 -0.000061382 0.001220067 9 1 0.000119242 0.000067263 -0.001874494 10 1 0.000085255 0.000255891 0.001896677 11 16 -0.000083964 0.013181694 0.021969572 12 8 0.008020424 0.007279175 0.003470304 13 8 -0.005023120 -0.006125420 -0.003310811 14 6 0.004817211 0.002768269 -0.011670117 15 1 -0.002330319 -0.004059766 0.002750157 16 1 -0.000034579 0.003695231 0.002186088 17 6 -0.004068724 -0.010291544 -0.019547449 18 1 -0.003466620 -0.003480017 -0.003829242 19 1 -0.000862133 -0.002006695 0.001945716 ------------------------------------------------------------------- Cartesian Forces: Max 0.021969572 RMS 0.006442666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044481646 RMS 0.010663610 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.49578 0.00219 0.01022 0.01231 0.01413 Eigenvalues --- 0.01739 0.01995 0.02692 0.02919 0.03102 Eigenvalues --- 0.03331 0.04021 0.04948 0.07318 0.08393 Eigenvalues --- 0.08819 0.09129 0.09624 0.10908 0.11038 Eigenvalues --- 0.11137 0.11620 0.12191 0.13938 0.14758 Eigenvalues --- 0.15192 0.15663 0.16420 0.21269 0.24184 Eigenvalues --- 0.25393 0.26038 0.26301 0.26453 0.26554 Eigenvalues --- 0.27364 0.27881 0.28190 0.33780 0.36944 Eigenvalues --- 0.39936 0.40827 0.46251 0.48941 0.52561 Eigenvalues --- 0.52696 0.53364 0.53737 0.67944 0.75896 Eigenvalues --- 6.93551 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D3 A29 1 -0.35658 0.26552 -0.25969 -0.25254 0.21168 D16 A28 D9 D2 D15 1 -0.20931 0.19895 -0.19675 0.19612 -0.19295 RFO step: Lambda0=3.783592817D-04 Lambda=-1.42895711D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09564258 RMS(Int)= 0.00378323 Iteration 2 RMS(Cart)= 0.00478314 RMS(Int)= 0.00042505 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00042498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69090 -0.02123 0.00000 -0.00790 -0.00772 2.68318 R2 2.63387 -0.00121 0.00000 -0.00096 -0.00086 2.63300 R3 2.81253 -0.00126 0.00000 -0.00377 -0.00377 2.80876 R4 2.63359 -0.00220 0.00000 0.00151 0.00156 2.63515 R5 2.82289 -0.01286 0.00000 -0.00456 -0.00456 2.81833 R6 2.64855 0.00285 0.00000 0.00031 0.00021 2.64875 R7 2.05656 0.00008 0.00000 0.00100 0.00100 2.05756 R8 2.63413 0.00563 0.00000 0.00400 0.00384 2.63796 R9 2.05873 0.00008 0.00000 -0.00010 -0.00010 2.05863 R10 2.64974 0.00259 0.00000 -0.00111 -0.00117 2.64857 R11 2.05916 0.00005 0.00000 -0.00067 -0.00067 2.05849 R12 2.05739 0.00014 0.00000 0.00028 0.00028 2.05767 R13 2.74141 -0.00738 0.00000 -0.01025 -0.01025 2.73116 R14 2.73890 -0.00064 0.00000 -0.00304 -0.00304 2.73586 R15 3.35122 0.00780 0.00000 0.01518 0.01518 3.36639 R16 2.11786 -0.00025 0.00000 -0.01106 -0.01106 2.10680 R17 2.08489 -0.00099 0.00000 0.00292 0.00292 2.08781 R18 2.11204 -0.00469 0.00000 -0.01214 -0.01214 2.09990 R19 2.09412 -0.00270 0.00000 -0.00534 -0.00534 2.08878 A1 2.08207 0.00529 0.00000 0.01627 0.01544 2.09751 A2 2.01749 -0.02839 0.00000 -0.01480 -0.01640 2.00109 A3 2.16895 0.02470 0.00000 0.01359 0.01214 2.18109 A4 2.09915 0.00767 0.00000 -0.01039 -0.01075 2.08840 A5 2.01930 -0.04448 0.00000 -0.00564 -0.00656 2.01274 A6 2.14599 0.03695 0.00000 0.02797 0.02732 2.17331 A7 2.08275 -0.00676 0.00000 0.00633 0.00637 2.08912 A8 2.10351 0.00320 0.00000 -0.00446 -0.00448 2.09903 A9 2.09647 0.00353 0.00000 -0.00177 -0.00181 2.09466 A10 2.10005 -0.00037 0.00000 0.00137 0.00120 2.10125 A11 2.08747 0.00017 0.00000 -0.00051 -0.00046 2.08701 A12 2.09524 0.00020 0.00000 -0.00053 -0.00047 2.09477 A13 2.10393 -0.00025 0.00000 -0.00400 -0.00413 2.09980 A14 2.09380 0.00023 0.00000 0.00188 0.00190 2.09570 A15 2.08486 0.00009 0.00000 0.00260 0.00262 2.08748 A16 2.08993 -0.00584 0.00000 -0.00334 -0.00318 2.08675 A17 2.09654 0.00318 0.00000 0.00239 0.00230 2.09885 A18 2.09489 0.00263 0.00000 0.00140 0.00129 2.09618 A19 2.07612 -0.00124 0.00000 -0.00142 -0.00128 2.07484 A20 1.87554 0.00671 0.00000 0.03221 0.03229 1.90783 A21 1.93585 -0.00409 0.00000 -0.02550 -0.02541 1.91043 A22 1.83050 -0.03005 0.00000 0.00520 0.00424 1.83474 A23 1.86555 0.00480 0.00000 0.03998 0.03935 1.90490 A24 2.00809 0.01563 0.00000 -0.01793 -0.01853 1.98956 A25 1.90013 0.02205 0.00000 0.03291 0.03232 1.93245 A26 2.03105 -0.00476 0.00000 -0.04271 -0.04302 1.98803 A27 1.82144 -0.00443 0.00000 -0.00697 -0.00641 1.81503 A28 1.92374 0.00589 0.00000 0.02431 0.02408 1.94783 A29 1.96587 0.00178 0.00000 0.01270 0.01248 1.97835 A30 1.82636 -0.00087 0.00000 0.00642 0.00600 1.83236 D1 -0.14917 -0.00268 0.00000 0.05776 0.05754 -0.09162 D2 -3.08998 -0.00762 0.00000 -0.00875 -0.00796 -3.09794 D3 -3.11537 -0.01464 0.00000 -0.03261 -0.03247 3.13535 D4 0.22700 -0.01958 0.00000 -0.09913 -0.09797 0.12903 D5 0.08993 -0.00047 0.00000 -0.04661 -0.04677 0.04316 D6 -3.11642 -0.00080 0.00000 -0.03848 -0.03891 3.12786 D7 3.03992 0.00672 0.00000 0.04915 0.05012 3.09003 D8 -0.16643 0.00638 0.00000 0.05728 0.05798 -0.10845 D9 1.85498 0.00192 0.00000 0.12228 0.12191 1.97690 D10 -2.39568 0.00576 0.00000 0.15393 0.15390 -2.24179 D11 -1.10140 -0.00813 0.00000 0.02675 0.02679 -1.07462 D12 0.93112 -0.00429 0.00000 0.05841 0.05877 0.98989 D13 0.12324 0.00289 0.00000 -0.03691 -0.03648 0.08676 D14 -3.05085 0.00192 0.00000 -0.03347 -0.03331 -3.08417 D15 3.04899 -0.00173 0.00000 0.03018 0.03086 3.07985 D16 -0.12510 -0.00271 0.00000 0.03362 0.03403 -0.09108 D17 -0.07731 -0.02221 0.00000 -0.06214 -0.06204 -0.13935 D18 1.93841 -0.00902 0.00000 -0.00487 -0.00428 1.93413 D19 -2.33164 -0.00262 0.00000 0.00294 0.00306 -2.32858 D20 -3.01216 -0.02321 0.00000 -0.12561 -0.12605 -3.13822 D21 -0.99645 -0.01003 0.00000 -0.06834 -0.06829 -1.06473 D22 1.01669 -0.00362 0.00000 -0.06053 -0.06095 0.95574 D23 -0.03951 -0.00105 0.00000 0.00455 0.00467 -0.03485 D24 3.13334 -0.00111 0.00000 -0.00756 -0.00765 3.12570 D25 3.13445 -0.00007 0.00000 0.00118 0.00156 3.13601 D26 0.02412 -0.00014 0.00000 -0.01093 -0.01075 0.01337 D27 -0.01896 -0.00073 0.00000 0.00529 0.00509 -0.01387 D28 3.08523 0.00153 0.00000 0.02021 0.02007 3.10531 D29 3.09123 -0.00067 0.00000 0.01745 0.01746 3.10869 D30 -0.08776 0.00160 0.00000 0.03237 0.03244 -0.05532 D31 -0.00733 0.00199 0.00000 0.01678 0.01667 0.00934 D32 -3.08423 0.00230 0.00000 0.00862 0.00878 -3.07545 D33 -3.11172 -0.00026 0.00000 0.00194 0.00177 -3.10994 D34 0.09457 0.00005 0.00000 -0.00621 -0.00611 0.08846 D35 2.07704 -0.00467 0.00000 0.00870 0.00870 2.08574 D36 0.08547 -0.00514 0.00000 -0.05431 -0.05462 0.03084 D37 -1.96558 -0.01263 0.00000 -0.04209 -0.04168 -2.00726 D38 -1.90989 -0.00410 0.00000 0.01291 0.01285 -1.89704 D39 2.38172 -0.00457 0.00000 -0.05009 -0.05048 2.33125 D40 0.33068 -0.01206 0.00000 -0.03787 -0.03753 0.29315 Item Value Threshold Converged? Maximum Force 0.044482 0.000450 NO RMS Force 0.010664 0.000300 NO Maximum Displacement 0.329813 0.001800 NO RMS Displacement 0.096034 0.001200 NO Predicted change in Energy=-7.791027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770212 0.710602 -0.085797 2 6 0 0.714137 -0.706465 -0.016316 3 6 0 1.897260 -1.444530 -0.014198 4 6 0 3.130500 -0.779523 0.024944 5 6 0 3.181118 0.615500 0.019800 6 6 0 1.998984 1.365965 -0.041362 7 1 0 1.865122 -2.532869 -0.015200 8 1 0 4.053235 -1.358345 0.041580 9 1 0 4.140596 1.127168 0.084500 10 1 0 2.044296 2.451887 -0.107420 11 16 0 -1.763975 0.092411 -0.085117 12 8 0 -2.524403 0.136930 -1.313356 13 8 0 -2.473173 0.100034 1.177017 14 6 0 -0.650379 -1.297258 -0.131744 15 1 0 -0.733946 -1.837289 -1.103505 16 1 0 -0.869775 -2.072363 0.624368 17 6 0 -0.554772 1.384094 -0.089279 18 1 0 -0.714031 1.978421 0.836040 19 1 0 -0.677099 2.106038 -0.917289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.433096 1.394462 0.000000 4 C 2.793510 2.417820 1.401659 0.000000 5 C 2.415091 2.799088 2.427585 1.395951 0.000000 6 C 1.393326 2.438530 2.812466 2.426488 1.401563 7 H 3.424021 2.158824 1.088814 2.162641 3.412521 8 H 3.882655 3.402628 2.158418 1.089381 2.158038 9 H 3.400297 3.887544 3.414078 2.158544 1.089306 10 H 2.157738 3.428238 3.900305 3.411652 2.163531 11 S 2.608498 2.604606 3.971379 4.972753 4.973788 12 O 3.562371 3.589118 4.872363 5.882930 5.878716 13 O 3.533700 3.497631 4.785953 5.788095 5.794468 14 C 2.460019 1.491396 2.554598 3.819378 4.285088 15 H 3.128893 2.134874 2.874734 4.162477 4.754547 16 H 3.307384 2.187448 2.908337 4.246522 4.898964 17 C 1.486333 2.446608 3.744223 4.274987 3.815692 18 H 2.158732 3.158289 4.388432 4.800474 4.206659 19 H 2.175621 3.264577 4.477658 4.869504 4.240951 6 7 8 9 10 6 C 0.000000 7 H 3.901219 0.000000 8 H 3.413018 2.484062 0.000000 9 H 2.158557 4.310869 2.487419 0.000000 10 H 1.088873 4.988828 4.309978 2.487204 0.000000 11 S 3.972872 4.479657 5.996722 5.996953 4.480017 12 O 4.856905 5.299148 6.880190 6.881626 5.261779 13 O 4.804915 5.212903 6.783073 6.781632 5.252477 14 C 3.757666 2.805007 4.707203 5.373830 4.617137 15 H 4.342568 2.902309 4.945474 5.827566 5.206520 16 H 4.527149 2.846186 5.008541 5.969278 5.431037 17 C 2.554270 4.604777 5.363937 4.705602 2.809923 18 H 2.916399 5.265774 5.872989 4.985664 2.953414 19 H 2.911421 5.366200 5.941164 5.017165 2.860330 11 12 13 14 15 11 S 0.000000 12 O 1.445269 0.000000 13 O 1.447757 2.491172 0.000000 14 C 1.781418 2.639141 2.643455 0.000000 15 H 2.412844 2.673446 3.461056 1.114871 0.000000 16 H 2.447286 3.372468 2.756014 1.104820 1.749072 17 C 1.769360 2.633102 2.632979 2.683392 3.382021 18 H 2.346902 3.359827 2.595994 3.416245 4.280406 19 H 2.434852 2.728880 3.411165 3.492881 3.948130 16 17 18 19 16 H 0.000000 17 C 3.543390 0.000000 18 H 4.059300 1.111218 0.000000 19 H 4.457899 1.105336 1.758355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701298 0.709644 -0.040265 2 6 0 0.696884 -0.708790 0.023583 3 6 0 1.905206 -1.404376 -0.001752 4 6 0 3.114657 -0.696156 0.015600 5 6 0 3.115711 0.699794 0.016080 6 6 0 1.906734 1.408046 -0.017576 7 1 0 1.911628 -2.493157 -0.007290 8 1 0 4.057464 -1.241907 0.010806 9 1 0 4.057582 1.244947 0.063793 10 1 0 1.912195 2.495150 -0.079363 11 16 0 -1.808859 0.001848 0.008739 12 8 0 -2.595269 0.024301 -1.203637 13 8 0 -2.492002 -0.020824 1.284984 14 6 0 -0.647917 -1.347197 -0.067029 15 1 0 -0.732097 -1.885920 -1.039463 16 1 0 -0.824257 -2.132656 0.689665 17 6 0 -0.646507 1.335665 -0.013731 18 1 0 -0.807821 1.920215 0.917442 19 1 0 -0.811186 2.056152 -0.835647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5391505 0.6747298 0.5999049 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 341.0757952400 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 -0.033473 -0.002890 -0.001556 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.993444421563E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298788 -0.001204776 0.009217512 2 6 0.002395233 -0.000984704 -0.010583285 3 6 -0.001320644 -0.001248593 0.004717571 4 6 0.000096984 0.000362893 -0.001188549 5 6 -0.000047481 -0.000459885 0.002042956 6 6 -0.000710650 0.001174184 -0.005184018 7 1 -0.000079510 0.000007579 -0.000104072 8 1 -0.000024893 -0.000004321 0.000612297 9 1 0.000089400 -0.000015518 -0.001369357 10 1 -0.000132951 0.000087131 0.002064326 11 16 -0.001488028 -0.008062974 -0.001403814 12 8 -0.000987548 -0.000218614 -0.000892361 13 8 0.000338762 0.000825143 -0.000913189 14 6 0.000305307 0.000666789 -0.003948419 15 1 -0.001022161 -0.001580513 0.001171113 16 1 0.000816705 0.001353119 0.001711963 17 6 -0.004047488 0.003681861 0.004876948 18 1 0.004599051 0.005845553 0.000499107 19 1 0.000921125 -0.000224355 -0.001326730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583285 RMS 0.002911277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020296218 RMS 0.004857606 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.49707 -0.00387 0.00575 0.01213 0.01325 Eigenvalues --- 0.01471 0.01983 0.02697 0.02743 0.03103 Eigenvalues --- 0.03337 0.03931 0.04770 0.07343 0.08380 Eigenvalues --- 0.08839 0.09347 0.09685 0.10912 0.11051 Eigenvalues --- 0.11139 0.11699 0.12233 0.14153 0.14808 Eigenvalues --- 0.15342 0.15801 0.16514 0.21301 0.24436 Eigenvalues --- 0.25401 0.26037 0.26297 0.26453 0.26568 Eigenvalues --- 0.27424 0.27890 0.28190 0.33787 0.37275 Eigenvalues --- 0.40871 0.44622 0.46487 0.49245 0.52593 Eigenvalues --- 0.52794 0.53377 0.53781 0.68074 0.77073 Eigenvalues --- 7.06260 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D3 D16 1 0.36039 -0.26092 0.26024 0.24563 0.21376 A29 D9 D15 D2 A28 1 -0.20247 0.20217 0.19792 -0.19438 -0.18995 RFO step: Lambda0=1.379991037D-04 Lambda=-9.52701716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09787108 RMS(Int)= 0.04280269 Iteration 2 RMS(Cart)= 0.04984709 RMS(Int)= 0.00622818 Iteration 3 RMS(Cart)= 0.00622894 RMS(Int)= 0.00384635 Iteration 4 RMS(Cart)= 0.00006668 RMS(Int)= 0.00384584 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00384584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68318 0.01039 0.00000 -0.02651 -0.02628 2.65690 R2 2.63300 0.00062 0.00000 0.01239 0.01280 2.64580 R3 2.80876 0.00289 0.00000 0.00615 0.00615 2.81491 R4 2.63515 0.00039 0.00000 0.00647 0.00563 2.64078 R5 2.81833 0.00497 0.00000 -0.01898 -0.01898 2.79935 R6 2.64875 -0.00082 0.00000 -0.00444 -0.00514 2.64361 R7 2.05756 -0.00001 0.00000 -0.00161 -0.00161 2.05595 R8 2.63796 -0.00205 0.00000 0.01265 0.01279 2.65076 R9 2.05863 -0.00001 0.00000 -0.00140 -0.00140 2.05723 R10 2.64857 -0.00071 0.00000 -0.00364 -0.00288 2.64569 R11 2.05849 -0.00001 0.00000 -0.00003 -0.00003 2.05846 R12 2.05767 -0.00004 0.00000 -0.00181 -0.00181 2.05586 R13 2.73116 0.00127 0.00000 -0.00287 -0.00287 2.72829 R14 2.73586 -0.00096 0.00000 -0.02360 -0.02360 2.71226 R15 3.36639 -0.00456 0.00000 -0.00168 -0.00168 3.36471 R16 2.10680 -0.00018 0.00000 -0.01911 -0.01911 2.08769 R17 2.08781 0.00006 0.00000 0.01822 0.01822 2.10602 R18 2.09990 0.00288 0.00000 -0.01812 -0.01812 2.08177 R19 2.08878 0.00075 0.00000 -0.00733 -0.00733 2.08145 A1 2.09751 -0.00264 0.00000 0.00124 -0.01662 2.08089 A2 2.00109 0.01789 0.00000 0.05838 0.04018 2.04126 A3 2.18109 -0.01523 0.00000 -0.03314 -0.04716 2.13393 A4 2.08840 -0.00293 0.00000 0.03108 0.02431 2.11272 A5 2.01274 0.02030 0.00000 0.02468 0.02162 2.03436 A6 2.17331 -0.01717 0.00000 -0.03479 -0.03755 2.13576 A7 2.08912 0.00294 0.00000 -0.01381 -0.01848 2.07065 A8 2.09903 -0.00155 0.00000 0.00567 0.00683 2.10586 A9 2.09466 -0.00136 0.00000 0.01009 0.01099 2.10565 A10 2.10125 0.00014 0.00000 0.00048 -0.00245 2.09880 A11 2.08701 -0.00009 0.00000 0.00409 0.00531 2.09232 A12 2.09477 -0.00005 0.00000 -0.00404 -0.00277 2.09199 A13 2.09980 0.00014 0.00000 0.00868 0.00728 2.10707 A14 2.09570 -0.00010 0.00000 -0.00875 -0.00824 2.08746 A15 2.08748 -0.00005 0.00000 0.00067 0.00115 2.08863 A16 2.08675 0.00262 0.00000 -0.00705 -0.00948 2.07727 A17 2.09885 -0.00137 0.00000 -0.00256 -0.00318 2.09566 A18 2.09618 -0.00116 0.00000 0.01424 0.01344 2.10962 A19 2.07484 -0.00064 0.00000 0.04367 0.04204 2.11688 A20 1.90783 -0.00037 0.00000 -0.00269 -0.00378 1.90405 A21 1.91043 0.00173 0.00000 0.04177 0.04070 1.95113 A22 1.83474 0.01474 0.00000 -0.02757 -0.03010 1.80464 A23 1.90490 -0.00187 0.00000 0.12953 0.13014 2.03504 A24 1.98956 -0.00690 0.00000 -0.07609 -0.07670 1.91286 A25 1.93245 -0.00590 0.00000 0.00719 0.00587 1.93832 A26 1.98803 -0.00268 0.00000 -0.00579 -0.00915 1.97889 A27 1.81503 0.00176 0.00000 -0.01687 -0.01463 1.80039 A28 1.94783 -0.00562 0.00000 0.01891 0.01852 1.96634 A29 1.97835 -0.00271 0.00000 -0.01565 -0.01605 1.96230 A30 1.83236 0.00010 0.00000 0.08058 0.07990 1.91226 D1 -0.09162 0.00418 0.00000 0.31014 0.31253 0.22091 D2 -3.09794 0.00402 0.00000 0.15166 0.14947 -2.94847 D3 3.13535 0.00473 0.00000 -0.01079 -0.01512 3.12023 D4 0.12903 0.00458 0.00000 -0.16927 -0.17818 -0.04915 D5 0.04316 -0.00233 0.00000 -0.23538 -0.23285 -0.18969 D6 3.12786 -0.00049 0.00000 -0.14140 -0.13818 2.98968 D7 3.09003 -0.00116 0.00000 0.12560 0.11754 -3.07561 D8 -0.10845 0.00069 0.00000 0.21958 0.21221 0.10375 D9 1.97690 0.00633 0.00000 0.46144 0.46090 2.43780 D10 -2.24179 0.00065 0.00000 0.56762 0.56759 -1.67420 D11 -1.07462 0.00609 0.00000 0.12059 0.12062 -0.95399 D12 0.98989 0.00041 0.00000 0.22677 0.22731 1.21720 D13 0.08676 -0.00323 0.00000 -0.20703 -0.20954 -0.12278 D14 -3.08417 -0.00203 0.00000 -0.13043 -0.13184 3.06718 D15 3.07985 0.00014 0.00000 -0.02750 -0.03161 3.04824 D16 -0.09108 0.00134 0.00000 0.04909 0.04609 -0.04498 D17 -0.13935 0.00452 0.00000 0.00636 0.00594 -0.13341 D18 1.93413 0.00471 0.00000 0.06443 0.06464 1.99878 D19 -2.32858 0.00152 0.00000 0.08342 0.08002 -2.24856 D20 -3.13822 0.00290 0.00000 -0.16695 -0.16497 2.98000 D21 -1.06473 0.00309 0.00000 -0.10888 -0.10627 -1.17100 D22 0.95574 -0.00010 0.00000 -0.08989 -0.09089 0.86485 D23 -0.03485 0.00076 0.00000 0.03317 0.03190 -0.00294 D24 3.12570 0.00070 0.00000 0.00090 0.00032 3.12601 D25 3.13601 -0.00043 0.00000 -0.04316 -0.04572 3.09029 D26 0.01337 -0.00049 0.00000 -0.07542 -0.07731 -0.06394 D27 -0.01387 0.00073 0.00000 0.04395 0.04380 0.02993 D28 3.10531 0.00047 0.00000 0.07491 0.07426 -3.10362 D29 3.10869 0.00078 0.00000 0.07644 0.07546 -3.09903 D30 -0.05532 0.00052 0.00000 0.10741 0.10593 0.05061 D31 0.00934 -0.00007 0.00000 0.05874 0.05815 0.06749 D32 -3.07545 -0.00190 0.00000 -0.03453 -0.03674 -3.11219 D33 -3.10994 0.00019 0.00000 0.02804 0.02778 -3.08216 D34 0.08846 -0.00165 0.00000 -0.06523 -0.06711 0.02135 D35 2.08574 0.00118 0.00000 0.08933 0.08865 2.17439 D36 0.03084 -0.00203 0.00000 -0.05172 -0.05204 -0.02120 D37 -2.00726 0.00153 0.00000 -0.03148 -0.03162 -2.03887 D38 -1.89704 0.00141 0.00000 0.17768 0.17777 -1.71927 D39 2.33125 -0.00180 0.00000 0.03664 0.03708 2.36833 D40 0.29315 0.00176 0.00000 0.05688 0.05750 0.35065 Item Value Threshold Converged? Maximum Force 0.020296 0.000450 NO RMS Force 0.004858 0.000300 NO Maximum Displacement 0.540379 0.001800 NO RMS Displacement 0.133778 0.001200 NO Predicted change in Energy=-9.509797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745434 0.709678 0.060022 2 6 0 0.709885 -0.689481 -0.073539 3 6 0 1.879155 -1.450849 0.003734 4 6 0 3.108713 -0.786703 0.067927 5 6 0 3.156480 0.615100 0.050820 6 6 0 1.978577 1.370489 0.005578 7 1 0 1.836955 -2.537424 -0.031409 8 1 0 4.031323 -1.359628 0.143306 9 1 0 4.121137 1.120845 0.065374 10 1 0 2.013461 2.457078 -0.035216 11 16 0 -1.744304 0.058980 -0.011788 12 8 0 -2.597725 0.187207 -1.169217 13 8 0 -2.285062 0.067627 1.317684 14 6 0 -0.625201 -1.303231 -0.261329 15 1 0 -0.810681 -1.796592 -1.232248 16 1 0 -0.763479 -2.129559 0.473572 17 6 0 -0.550628 1.433107 -0.065454 18 1 0 -0.650947 2.253682 0.662678 19 1 0 -0.719186 1.820081 -1.082828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405969 0.000000 3 C 2.440568 1.397442 0.000000 4 C 2.797196 2.404961 1.398937 0.000000 5 C 2.412918 2.775468 2.429387 1.402721 0.000000 6 C 1.400099 2.420603 2.823090 2.436097 1.400040 7 H 3.426872 2.164938 1.087962 2.166162 3.418525 8 H 3.884074 3.395301 2.158618 1.088639 2.161818 9 H 3.400656 3.864352 3.412315 2.159572 1.089290 10 H 2.161103 3.406114 3.910428 3.425249 2.169511 11 S 2.574365 2.566525 3.925465 4.926794 4.932633 12 O 3.600100 3.592962 4.909328 5.919667 5.897665 13 O 3.343329 3.387982 4.623087 5.602194 5.613826 14 C 2.456361 1.481353 2.522666 3.783823 4.251886 15 H 3.220691 2.209168 2.980337 4.251115 4.816730 16 H 3.241776 2.131656 2.768557 4.118456 4.803951 17 C 1.489587 2.468671 3.771715 4.282070 3.798065 18 H 2.167261 3.325070 4.534223 4.871623 4.189966 19 H 2.164304 3.059217 4.316362 4.772041 4.214015 6 7 8 9 10 6 C 0.000000 7 H 3.910653 0.000000 8 H 3.418519 2.496593 0.000000 9 H 2.157883 4.313906 2.483322 0.000000 10 H 1.087914 4.997621 4.320982 2.497586 0.000000 11 S 3.947176 4.423473 5.949316 5.961284 4.457826 12 O 4.870610 5.327721 6.932510 6.894854 5.263203 13 O 4.647332 5.059385 6.581257 6.611878 5.100697 14 C 3.741614 2.763749 4.674412 5.339532 4.599302 15 H 4.398020 3.000137 5.052533 5.875210 5.244271 16 H 4.470819 2.680228 4.867442 5.881431 5.385861 17 C 2.530977 4.633231 5.370030 4.684016 2.761156 18 H 2.850651 5.442988 5.937122 4.940939 2.761792 19 H 2.943585 5.160154 5.846477 5.023547 2.995099 11 12 13 14 15 11 S 0.000000 12 O 1.443750 0.000000 13 O 1.435266 2.509330 0.000000 14 C 1.780528 2.633728 2.669770 0.000000 15 H 2.409216 2.670760 3.485866 1.104759 0.000000 16 H 2.446895 3.380921 2.802743 1.114459 1.738654 17 C 1.820980 2.638403 2.604970 2.744353 3.443835 18 H 2.543040 3.378773 2.806813 3.675062 4.474481 19 H 2.302058 2.490512 3.359392 3.230909 3.620915 16 17 18 19 16 H 0.000000 17 C 3.609494 0.000000 18 H 4.388762 1.101627 0.000000 19 H 4.245468 1.101459 1.799849 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670062 0.711019 0.043505 2 6 0 0.683206 -0.691697 -0.051182 3 6 0 1.880600 -1.408094 0.025411 4 6 0 3.086072 -0.698653 0.048958 5 6 0 3.082433 0.702938 -0.007238 6 6 0 1.877186 1.413946 -0.051496 7 1 0 1.877414 -2.496041 0.020688 8 1 0 4.030109 -1.235721 0.123034 9 1 0 4.028131 1.243236 -0.024136 10 1 0 1.871747 2.499524 -0.122535 11 16 0 -1.795185 -0.030494 0.035041 12 8 0 -2.672610 0.034621 -1.109642 13 8 0 -2.312816 -0.004182 1.373456 14 6 0 -0.631681 -1.358037 -0.197702 15 1 0 -0.815835 -1.884654 -1.151250 16 1 0 -0.727027 -2.167966 0.561866 17 6 0 -0.653472 1.383614 -0.077910 18 1 0 -0.771007 2.220057 0.629289 19 1 0 -0.853594 1.735732 -1.102203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4969914 0.6898811 0.6109425 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 341.8327491976 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004956 -0.007222 -0.000970 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.912670264283E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9974 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 0.007255203 0.015171784 -0.023297049 2 6 0.004028540 -0.010993443 0.002890719 3 6 0.003783783 0.003007445 -0.004103048 4 6 -0.000328327 0.002747617 0.003185341 5 6 0.000047936 -0.001259692 -0.000840250 6 6 0.002074475 -0.003124294 0.010242402 7 1 0.000010257 0.000323945 0.000273594 8 1 0.000221771 0.000028385 -0.001033455 9 1 0.000024102 0.000037223 -0.000449782 10 1 0.000573769 -0.000032977 0.000832348 11 16 0.007915297 0.021325090 0.008206765 12 8 -0.003324294 -0.003697262 -0.000923241 13 8 -0.008002712 -0.008573979 0.004821676 14 6 -0.013154233 -0.000586615 0.011745537 15 1 0.005568793 0.000586702 -0.002472922 16 1 -0.002629285 0.000521365 -0.000773454 17 6 -0.006782865 -0.025830314 -0.004736609 18 1 -0.004676862 -0.003647205 -0.000985465 19 1 0.007394651 0.013996226 -0.002583106 ------------------------------------------------------------------- Cartesian Forces: Max 0.025830314 RMS 0.007619894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021545400 RMS 0.006739066 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.49126 0.00276 0.00488 0.01210 0.01466 Eigenvalues --- 0.01726 0.02030 0.02684 0.03091 0.03107 Eigenvalues --- 0.03317 0.04042 0.04940 0.07367 0.08667 Eigenvalues --- 0.08789 0.09159 0.09720 0.10913 0.11066 Eigenvalues --- 0.11136 0.11834 0.12355 0.14163 0.14939 Eigenvalues --- 0.15276 0.15707 0.16503 0.21241 0.24487 Eigenvalues --- 0.25402 0.26019 0.26300 0.26457 0.26578 Eigenvalues --- 0.27437 0.27913 0.28190 0.33546 0.37390 Eigenvalues --- 0.40890 0.45164 0.46894 0.49565 0.52506 Eigenvalues --- 0.52769 0.53328 0.53776 0.68049 0.77233 Eigenvalues --- 7.08478 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D3 D16 1 -0.36156 0.26904 -0.26169 -0.24283 -0.21062 D9 D7 D15 D22 A29 1 -0.20397 0.19467 -0.19075 0.19066 0.18966 RFO step: Lambda0=3.678973972D-05 Lambda=-1.43706278D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05756054 RMS(Int)= 0.00446381 Iteration 2 RMS(Cart)= 0.00542318 RMS(Int)= 0.00071700 Iteration 3 RMS(Cart)= 0.00005384 RMS(Int)= 0.00071505 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65690 -0.00673 0.00000 0.01668 0.01643 2.67333 R2 2.64580 -0.00069 0.00000 -0.00774 -0.00797 2.63784 R3 2.81491 -0.00328 0.00000 -0.00111 -0.00111 2.81380 R4 2.64078 0.00095 0.00000 -0.00292 -0.00301 2.63777 R5 2.79935 0.00570 0.00000 0.01611 0.01611 2.81546 R6 2.64361 0.00232 0.00000 0.00356 0.00375 2.64736 R7 2.05595 -0.00033 0.00000 0.00054 0.00054 2.05649 R8 2.65076 -0.00030 0.00000 -0.00854 -0.00826 2.64250 R9 2.05723 0.00010 0.00000 0.00110 0.00110 2.05833 R10 2.64569 -0.00051 0.00000 0.00125 0.00134 2.64703 R11 2.05846 0.00003 0.00000 0.00007 0.00007 2.05853 R12 2.05586 -0.00005 0.00000 0.00073 0.00073 2.05659 R13 2.72829 0.00238 0.00000 0.00490 0.00490 2.73319 R14 2.71226 0.00743 0.00000 0.01707 0.01707 2.72933 R15 3.36471 0.01077 0.00000 0.00779 0.00779 3.37250 R16 2.08769 0.00098 0.00000 0.00721 0.00721 2.09491 R17 2.10602 -0.00057 0.00000 -0.00803 -0.00803 2.09799 R18 2.08177 -0.00294 0.00000 0.00467 0.00467 2.08644 R19 2.08145 0.00617 0.00000 0.01706 0.01706 2.09851 A1 2.08089 0.00614 0.00000 0.02002 0.01684 2.09773 A2 2.04126 -0.02155 0.00000 -0.02551 -0.02697 2.01429 A3 2.13393 0.01579 0.00000 0.03015 0.02915 2.16307 A4 2.11272 -0.00144 0.00000 -0.01342 -0.01543 2.09729 A5 2.03436 -0.01944 0.00000 -0.01536 -0.01548 2.01888 A6 2.13576 0.02085 0.00000 0.03062 0.03034 2.16610 A7 2.07065 -0.00126 0.00000 0.01248 0.01148 2.08213 A8 2.10586 0.00054 0.00000 -0.00464 -0.00444 2.10142 A9 2.10565 0.00091 0.00000 -0.00624 -0.00607 2.09959 A10 2.09880 0.00141 0.00000 0.00435 0.00392 2.10272 A11 2.09232 -0.00059 0.00000 -0.00417 -0.00396 2.08837 A12 2.09199 -0.00084 0.00000 -0.00014 0.00008 2.09207 A13 2.10707 -0.00073 0.00000 -0.00376 -0.00430 2.10277 A14 2.08746 0.00040 0.00000 0.00418 0.00445 2.09191 A15 2.08863 0.00032 0.00000 -0.00043 -0.00016 2.08847 A16 2.07727 -0.00245 0.00000 0.00527 0.00413 2.08140 A17 2.09566 0.00176 0.00000 0.00302 0.00347 2.09914 A18 2.10962 0.00083 0.00000 -0.00751 -0.00707 2.10255 A19 2.11688 0.00092 0.00000 -0.02366 -0.02485 2.09203 A20 1.90405 -0.00414 0.00000 -0.00442 -0.00515 1.89890 A21 1.95113 -0.00995 0.00000 -0.03103 -0.03175 1.91939 A22 1.80464 0.00234 0.00000 0.01948 0.01923 1.82387 A23 2.03504 -0.00884 0.00000 -0.07841 -0.07807 1.95697 A24 1.91286 0.00511 0.00000 0.03691 0.03716 1.95002 A25 1.93832 0.00979 0.00000 0.01646 0.01633 1.95465 A26 1.97889 -0.00998 0.00000 -0.01703 -0.01758 1.96131 A27 1.80039 0.00073 0.00000 0.02003 0.02060 1.82099 A28 1.96634 0.00525 0.00000 0.00530 0.00500 1.97134 A29 1.96230 -0.00668 0.00000 -0.01894 -0.01925 1.94306 A30 1.91226 -0.00456 0.00000 -0.04675 -0.04731 1.86496 D1 0.22091 -0.00974 0.00000 -0.14845 -0.14788 0.07302 D2 -2.94847 -0.01081 0.00000 -0.07477 -0.07580 -3.02427 D3 3.12023 -0.00586 0.00000 -0.03608 -0.03664 3.08359 D4 -0.04915 -0.00693 0.00000 0.03760 0.03545 -0.01370 D5 -0.18969 0.00663 0.00000 0.11678 0.11755 -0.07214 D6 2.98968 0.00243 0.00000 0.09346 0.09446 3.08414 D7 -3.07561 0.00799 0.00000 0.00629 0.00460 -3.07101 D8 0.10375 0.00379 0.00000 -0.01703 -0.01848 0.08527 D9 2.43780 -0.00634 0.00000 -0.16288 -0.16283 2.27497 D10 -1.67420 -0.01359 0.00000 -0.23624 -0.23576 -1.90995 D11 -0.95399 -0.00399 0.00000 -0.04868 -0.04916 -1.00316 D12 1.21720 -0.01124 0.00000 -0.12204 -0.12209 1.09511 D13 -0.12278 0.00689 0.00000 0.09245 0.09161 -0.03117 D14 3.06718 0.00240 0.00000 0.05493 0.05441 3.12159 D15 3.04824 0.00870 0.00000 0.01522 0.01396 3.06220 D16 -0.04498 0.00420 0.00000 -0.02229 -0.02324 -0.06822 D17 -0.13341 -0.01156 0.00000 0.00922 0.00917 -0.12423 D18 1.99878 -0.00268 0.00000 -0.00224 -0.00217 1.99660 D19 -2.24856 -0.00371 0.00000 0.00000 -0.00074 -2.24930 D20 2.98000 -0.01304 0.00000 0.08317 0.08361 3.06361 D21 -1.17100 -0.00416 0.00000 0.07172 0.07227 -1.09874 D22 0.86485 -0.00519 0.00000 0.07396 0.07370 0.93855 D23 -0.00294 -0.00021 0.00000 -0.00670 -0.00731 -0.01025 D24 3.12601 -0.00171 0.00000 -0.00284 -0.00302 3.12299 D25 3.09029 0.00427 0.00000 0.03086 0.02991 3.12019 D26 -0.06394 0.00277 0.00000 0.03472 0.03419 -0.02976 D27 0.02993 -0.00279 0.00000 -0.01936 -0.01933 0.01059 D28 -3.10362 -0.00103 0.00000 -0.01825 -0.01811 -3.12173 D29 -3.09903 -0.00129 0.00000 -0.02319 -0.02360 -3.12263 D30 0.05061 0.00047 0.00000 -0.02208 -0.02238 0.02823 D31 0.06749 -0.00104 0.00000 -0.03690 -0.03668 0.03081 D32 -3.11219 0.00321 0.00000 -0.01314 -0.01331 -3.12550 D33 -3.08216 -0.00281 0.00000 -0.03798 -0.03787 -3.12003 D34 0.02135 0.00145 0.00000 -0.01423 -0.01451 0.00684 D35 2.17439 0.00169 0.00000 -0.01895 -0.01920 2.15520 D36 -0.02120 0.00532 0.00000 0.05427 0.05402 0.03283 D37 -2.03887 0.00423 0.00000 0.02890 0.02850 -2.01038 D38 -1.71927 -0.01025 0.00000 -0.08588 -0.08553 -1.80481 D39 2.36833 -0.00663 0.00000 -0.01266 -0.01231 2.35601 D40 0.35065 -0.00772 0.00000 -0.03804 -0.03784 0.31281 Item Value Threshold Converged? Maximum Force 0.021545 0.000450 NO RMS Force 0.006739 0.000300 NO Maximum Displacement 0.202586 0.001800 NO RMS Displacement 0.059356 0.001200 NO Predicted change in Energy=-8.729820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760751 0.707579 0.015184 2 6 0 0.712550 -0.704950 -0.045717 3 6 0 1.893280 -1.448921 -0.017802 4 6 0 3.123531 -0.780720 0.032914 5 6 0 3.171702 0.616766 0.043092 6 6 0 1.990174 1.368647 0.015505 7 1 0 1.859856 -2.536296 -0.045689 8 1 0 4.047829 -1.355622 0.072497 9 1 0 4.134405 1.126081 0.063920 10 1 0 2.028256 2.456256 0.008338 11 16 0 -1.759358 0.086049 -0.031987 12 8 0 -2.589916 0.159891 -1.213779 13 8 0 -2.370184 0.074164 1.276733 14 6 0 -0.645538 -1.298511 -0.197438 15 1 0 -0.768604 -1.816438 -1.169831 16 1 0 -0.836326 -2.087268 0.560205 17 6 0 -0.553860 1.397286 -0.099765 18 1 0 -0.716286 2.149129 0.692311 19 1 0 -0.648357 1.927285 -1.071026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414663 0.000000 3 C 2.436022 1.395849 0.000000 4 C 2.792503 2.413452 1.400922 0.000000 5 C 2.412821 2.793250 2.430048 1.398353 0.000000 6 C 1.395884 2.436366 2.819431 2.429934 1.400748 7 H 3.425560 2.161050 1.088246 2.164509 3.416229 8 H 3.881361 3.400211 2.158458 1.089223 2.158420 9 H 3.399862 3.882498 3.414668 2.158406 1.089327 10 H 2.159742 3.424504 3.907597 3.417345 2.166195 11 S 2.596051 2.595419 3.962083 4.959648 4.960106 12 O 3.610718 3.608130 4.910976 5.923045 5.914786 13 O 3.434454 3.443711 4.708794 5.697264 5.703401 14 C 2.459117 1.489878 2.549606 3.811437 4.277553 15 H 3.180228 2.166299 2.923673 4.203334 4.787240 16 H 3.264793 2.162629 2.862224 4.203043 4.862457 17 C 1.488997 2.454815 3.754479 4.276040 3.809125 18 H 2.172143 3.275978 4.501118 4.874732 4.229193 19 H 2.157110 3.135601 4.355224 4.772747 4.189459 6 7 8 9 10 6 C 0.000000 7 H 3.907597 0.000000 8 H 3.414504 2.489013 0.000000 9 H 2.158451 4.312608 2.483227 0.000000 10 H 1.088299 4.995684 4.314303 2.491651 0.000000 11 S 3.963119 4.469407 5.984376 5.985592 4.468281 12 O 4.893818 5.332385 6.928993 6.912491 5.300413 13 O 4.720075 5.143593 6.684711 6.699786 5.160374 14 C 3.755803 2.798596 4.701471 5.366080 4.614087 15 H 4.377287 2.947998 4.995374 5.849791 5.240841 16 H 4.497683 2.799667 4.962675 5.939704 5.399445 17 C 2.546805 4.615411 5.365046 4.698955 2.792925 18 H 2.896920 5.397626 5.946784 4.997070 2.845111 19 H 2.907657 5.221686 5.842884 4.980447 2.934126 11 12 13 14 15 11 S 0.000000 12 O 1.446344 0.000000 13 O 1.444298 2.501656 0.000000 14 C 1.784650 2.634481 2.651758 0.000000 15 H 2.428114 2.687933 3.482113 1.108576 0.000000 16 H 2.434335 3.357353 2.745528 1.110207 1.752415 17 C 1.782460 2.630151 2.635229 2.699123 3.393991 18 H 2.422583 3.331777 2.717059 3.561303 4.381327 19 H 2.388321 2.629394 3.451191 3.341994 3.746957 16 17 18 19 16 H 0.000000 17 C 3.557733 0.000000 18 H 4.240156 1.104099 0.000000 19 H 4.337382 1.110485 1.778535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691386 0.707399 0.018219 2 6 0 0.692400 -0.706852 -0.015900 3 6 0 1.899097 -1.408136 0.005978 4 6 0 3.105500 -0.696201 0.023872 5 6 0 3.104178 0.702056 0.007561 6 6 0 1.896408 1.411222 -0.014122 7 1 0 1.903861 -2.496347 -0.001359 8 1 0 4.050145 -1.237357 0.058587 9 1 0 4.048400 1.245247 0.002960 10 1 0 1.895729 2.499166 -0.041910 11 16 0 -1.805498 -0.003240 0.024532 12 8 0 -2.656985 0.018905 -1.144395 13 8 0 -2.394467 -0.011809 1.343260 14 6 0 -0.646014 -1.350621 -0.134007 15 1 0 -0.766178 -1.890898 -1.094528 16 1 0 -0.796510 -2.131102 0.641081 17 6 0 -0.648559 1.348099 -0.087435 18 1 0 -0.824864 2.108638 0.693290 19 1 0 -0.777367 1.855937 -1.066560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5224775 0.6792686 0.6034051 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 341.2432362435 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000759 0.003146 0.000679 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.999539579856E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002580413 0.004318982 -0.010596768 2 6 0.002100910 -0.004109574 -0.001664548 3 6 -0.000274599 0.000843214 0.000189938 4 6 -0.000147412 0.000923566 0.001849449 5 6 0.000118253 -0.000824780 -0.000401408 6 6 -0.000476829 -0.001006772 0.004670331 7 1 -0.000038424 0.000046936 -0.000071480 8 1 0.000049156 -0.000064848 -0.000738924 9 1 -0.000012043 0.000048991 -0.000026959 10 1 0.000146547 -0.000042396 0.000231711 11 16 0.002344988 -0.001114231 -0.000143641 12 8 -0.001575711 -0.000392547 0.000448830 13 8 -0.001822029 -0.001269413 -0.000372010 14 6 -0.002943651 0.001421815 0.005725833 15 1 0.000828823 -0.000149653 -0.000139973 16 1 -0.000038092 0.000182214 -0.000532838 17 6 -0.004284612 -0.005088005 0.000268178 18 1 0.001245131 0.002143195 -0.000036937 19 1 0.002199182 0.004133308 0.001341215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010596768 RMS 0.002386787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007659126 RMS 0.001972834 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.45344 0.00304 0.00839 0.01233 0.01437 Eigenvalues --- 0.01561 0.02076 0.02676 0.03065 0.03105 Eigenvalues --- 0.03278 0.04108 0.04604 0.07516 0.08606 Eigenvalues --- 0.08731 0.09091 0.09637 0.10914 0.11071 Eigenvalues --- 0.11144 0.11769 0.12367 0.14176 0.15236 Eigenvalues --- 0.15378 0.15750 0.16554 0.21279 0.24484 Eigenvalues --- 0.25402 0.25989 0.26318 0.26472 0.26576 Eigenvalues --- 0.27396 0.27907 0.28190 0.33146 0.37460 Eigenvalues --- 0.40877 0.45224 0.46652 0.49452 0.52538 Eigenvalues --- 0.52756 0.53292 0.53744 0.68166 0.78129 Eigenvalues --- 7.12151 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D3 A29 1 -0.32644 0.28280 -0.24693 -0.23605 0.20752 D16 D9 A28 D15 D22 1 -0.20673 -0.19917 0.19724 -0.18695 0.18530 RFO step: Lambda0=6.958211669D-05 Lambda=-2.30088408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05779776 RMS(Int)= 0.00189937 Iteration 2 RMS(Cart)= 0.00236223 RMS(Int)= 0.00052752 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00052752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67333 0.00527 0.00000 0.00844 0.00837 2.68170 R2 2.63784 -0.00031 0.00000 -0.00395 -0.00391 2.63393 R3 2.81380 0.00117 0.00000 -0.00315 -0.00315 2.81065 R4 2.63777 -0.00025 0.00000 -0.00442 -0.00452 2.63326 R5 2.81546 0.00294 0.00000 -0.00240 -0.00240 2.81306 R6 2.64736 -0.00039 0.00000 0.00136 0.00132 2.64868 R7 2.05649 -0.00004 0.00000 0.00075 0.00075 2.05723 R8 2.64250 -0.00174 0.00000 -0.00414 -0.00408 2.63842 R9 2.05833 0.00005 0.00000 0.00011 0.00011 2.05845 R10 2.64703 -0.00051 0.00000 0.00168 0.00178 2.64881 R11 2.05853 0.00001 0.00000 0.00022 0.00022 2.05875 R12 2.05659 -0.00004 0.00000 0.00109 0.00109 2.05768 R13 2.73319 0.00052 0.00000 -0.00097 -0.00097 2.73222 R14 2.72933 0.00044 0.00000 0.00017 0.00017 2.72950 R15 3.37250 -0.00150 0.00000 -0.02335 -0.02335 3.34915 R16 2.09491 0.00010 0.00000 0.00635 0.00635 2.10126 R17 2.09799 -0.00049 0.00000 -0.00206 -0.00206 2.09593 R18 2.08644 0.00125 0.00000 0.01001 0.01001 2.09646 R19 2.09851 0.00061 0.00000 -0.01106 -0.01106 2.08746 A1 2.09773 -0.00097 0.00000 -0.00429 -0.00737 2.09036 A2 2.01429 0.00449 0.00000 0.00446 0.00211 2.01640 A3 2.16307 -0.00320 0.00000 0.01569 0.01335 2.17642 A4 2.09729 -0.00199 0.00000 0.00266 0.00169 2.09898 A5 2.01888 0.00643 0.00000 -0.00515 -0.00515 2.01373 A6 2.16610 -0.00439 0.00000 0.00060 0.00059 2.16669 A7 2.08213 0.00163 0.00000 0.00385 0.00312 2.08525 A8 2.10142 -0.00086 0.00000 0.00012 0.00032 2.10173 A9 2.09959 -0.00075 0.00000 -0.00370 -0.00351 2.09608 A10 2.10272 0.00020 0.00000 -0.00212 -0.00261 2.10011 A11 2.08837 -0.00015 0.00000 -0.00080 -0.00061 2.08775 A12 2.09207 -0.00005 0.00000 0.00303 0.00323 2.09530 A13 2.10277 -0.00007 0.00000 -0.00037 -0.00069 2.10208 A14 2.09191 0.00009 0.00000 0.00252 0.00267 2.09457 A15 2.08847 -0.00002 0.00000 -0.00209 -0.00194 2.08653 A16 2.08140 0.00133 0.00000 0.00751 0.00711 2.08851 A17 2.09914 -0.00051 0.00000 -0.00080 -0.00071 2.09843 A18 2.10255 -0.00082 0.00000 -0.00642 -0.00633 2.09622 A19 2.09203 -0.00156 0.00000 -0.01400 -0.01400 2.07802 A20 1.89890 0.00064 0.00000 0.01520 0.01520 1.91410 A21 1.91939 -0.00104 0.00000 0.00047 0.00047 1.91985 A22 1.82387 0.00766 0.00000 0.01198 0.01182 1.83569 A23 1.95697 -0.00335 0.00000 -0.01628 -0.01625 1.94072 A24 1.95002 -0.00164 0.00000 0.01051 0.01025 1.96027 A25 1.95465 -0.00113 0.00000 -0.00124 -0.00117 1.95348 A26 1.96131 -0.00282 0.00000 0.01351 0.01330 1.97461 A27 1.82099 0.00088 0.00000 -0.01830 -0.01826 1.80273 A28 1.97134 -0.00232 0.00000 -0.01692 -0.01685 1.95449 A29 1.94306 -0.00181 0.00000 0.02765 0.02772 1.97077 A30 1.86496 -0.00182 0.00000 -0.02157 -0.02145 1.84351 D1 0.07302 -0.00208 0.00000 -0.12611 -0.12571 -0.05269 D2 -3.02427 -0.00307 0.00000 -0.08078 -0.08039 -3.10467 D3 3.08359 0.00026 0.00000 0.00288 0.00231 3.08591 D4 -0.01370 -0.00073 0.00000 0.04820 0.04763 0.03393 D5 -0.07214 0.00199 0.00000 0.10181 0.10163 0.02949 D6 3.08414 0.00153 0.00000 0.07929 0.07907 -3.11998 D7 -3.07101 -0.00118 0.00000 -0.03763 -0.03780 -3.10881 D8 0.08527 -0.00165 0.00000 -0.06015 -0.06036 0.02490 D9 2.27497 -0.00007 0.00000 -0.12842 -0.12872 2.14625 D10 -1.90995 -0.00534 0.00000 -0.14826 -0.14865 -2.05860 D11 -1.00316 0.00259 0.00000 0.00426 0.00465 -0.99851 D12 1.09511 -0.00267 0.00000 -0.01557 -0.01528 1.07983 D13 -0.03117 0.00084 0.00000 0.07592 0.07600 0.04483 D14 3.12159 0.00023 0.00000 0.04815 0.04819 -3.11340 D15 3.06220 0.00220 0.00000 0.02643 0.02637 3.08857 D16 -0.06822 0.00160 0.00000 -0.00134 -0.00144 -0.06966 D17 -0.12423 -0.00034 0.00000 0.03091 0.03099 -0.09325 D18 1.99660 0.00131 0.00000 0.02801 0.02799 2.02459 D19 -2.24930 -0.00084 0.00000 0.00125 0.00119 -2.24811 D20 3.06361 -0.00146 0.00000 0.07819 0.07827 -3.14130 D21 -1.09874 0.00019 0.00000 0.07529 0.07527 -1.02346 D22 0.93855 -0.00196 0.00000 0.04853 0.04847 0.98701 D23 -0.01025 0.00034 0.00000 -0.00423 -0.00418 -0.01443 D24 3.12299 0.00016 0.00000 0.01088 0.01082 3.13381 D25 3.12019 0.00094 0.00000 0.02353 0.02356 -3.13944 D26 -0.02976 0.00077 0.00000 0.03865 0.03856 0.00881 D27 0.01059 -0.00029 0.00000 -0.01903 -0.01913 -0.00854 D28 -3.12173 -0.00047 0.00000 -0.02601 -0.02621 3.13524 D29 -3.12263 -0.00011 0.00000 -0.03416 -0.03418 3.12637 D30 0.02823 -0.00029 0.00000 -0.04114 -0.04126 -0.01303 D31 0.03081 -0.00082 0.00000 -0.02985 -0.03008 0.00074 D32 -3.12550 -0.00035 0.00000 -0.00723 -0.00749 -3.13299 D33 -3.12003 -0.00064 0.00000 -0.02286 -0.02301 3.14015 D34 0.00684 -0.00017 0.00000 -0.00024 -0.00042 0.00643 D35 2.15520 0.00051 0.00000 -0.07150 -0.07158 2.08362 D36 0.03283 0.00033 0.00000 -0.05868 -0.05869 -0.02587 D37 -2.01038 0.00185 0.00000 -0.04359 -0.04350 -2.05388 D38 -1.80481 -0.00189 0.00000 -0.07740 -0.07748 -1.88229 D39 2.35601 -0.00206 0.00000 -0.06458 -0.06460 2.29142 D40 0.31281 -0.00055 0.00000 -0.04950 -0.04941 0.26340 Item Value Threshold Converged? Maximum Force 0.007659 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.171007 0.001800 NO RMS Displacement 0.057566 0.001200 NO Predicted change in Energy=-1.284110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762312 0.713904 -0.035496 2 6 0 0.715109 -0.704401 -0.031844 3 6 0 1.894607 -1.446323 -0.039858 4 6 0 3.127821 -0.781582 0.003139 5 6 0 3.176011 0.613385 0.036244 6 6 0 1.993348 1.365484 0.016581 7 1 0 1.861373 -2.534198 -0.063545 8 1 0 4.051169 -1.359479 0.004341 9 1 0 4.137254 1.124610 0.075592 10 1 0 2.037537 2.453314 0.034489 11 16 0 -1.758946 0.080039 -0.077848 12 8 0 -2.531464 0.136717 -1.298679 13 8 0 -2.449140 0.101006 1.190795 14 6 0 -0.645874 -1.297744 -0.139635 15 1 0 -0.757347 -1.879702 -1.080541 16 1 0 -0.840644 -2.051125 0.650698 17 6 0 -0.556208 1.399016 -0.100907 18 1 0 -0.707580 2.090810 0.753065 19 1 0 -0.675431 2.016679 -1.008923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419095 0.000000 3 C 2.438994 1.393460 0.000000 4 C 2.798858 2.414200 1.401622 0.000000 5 C 2.416857 2.792353 2.426970 1.396191 0.000000 6 C 1.393814 2.433241 2.814107 2.428395 1.401689 7 H 3.429124 2.159418 1.088640 2.163331 3.412552 8 H 3.888069 3.399960 2.158761 1.089283 2.158497 9 H 3.401655 3.881739 3.413575 2.158188 1.089444 10 H 2.157927 3.424089 3.902964 3.413833 2.163670 11 S 2.600061 2.595845 3.959757 4.962806 4.965005 12 O 3.574596 3.585051 4.866288 5.879244 5.880859 13 O 3.491827 3.486546 4.772513 5.769921 5.765228 14 C 2.457755 1.488607 2.546778 3.811507 4.276699 15 H 3.182495 2.156206 2.881614 4.180282 4.788945 16 H 3.268900 2.167924 2.885179 4.216609 4.859083 17 C 1.487330 2.458735 3.755819 4.282278 3.816476 18 H 2.162934 3.233161 4.462222 4.850085 4.216503 19 H 2.170689 3.208203 4.420020 4.829003 4.230274 6 7 8 9 10 6 C 0.000000 7 H 3.902737 0.000000 8 H 3.414704 2.485916 0.000000 9 H 2.158202 4.311134 2.486602 0.000000 10 H 1.088875 4.991586 4.311962 2.485147 0.000000 11 S 3.967492 4.465552 5.986351 5.989979 4.478654 12 O 4.869671 5.287378 6.875138 6.880142 5.293367 13 O 4.765856 5.205593 6.767178 6.758109 5.196217 14 C 3.752689 2.796587 4.699654 5.365858 4.615350 15 H 4.393317 2.884500 4.956755 5.858298 5.275387 16 H 4.484064 2.836266 4.982568 5.932580 5.380856 17 C 2.552481 4.616955 5.371060 4.704788 2.803103 18 H 2.891974 5.353231 5.925434 4.986474 2.860669 19 H 2.932251 5.295244 5.896261 5.013372 2.939312 11 12 13 14 15 11 S 0.000000 12 O 1.445830 0.000000 13 O 1.444390 2.491091 0.000000 14 C 1.772296 2.637520 2.641650 0.000000 15 H 2.418508 2.694629 3.456058 1.111938 0.000000 16 H 2.432265 3.383133 2.740553 1.109118 1.741698 17 C 1.785164 2.632432 2.633727 2.698528 3.427847 18 H 2.416400 3.369672 2.680291 3.504714 4.373735 19 H 2.406549 2.657645 3.413884 3.426651 3.897901 16 17 18 19 16 H 0.000000 17 C 3.542497 0.000000 18 H 4.145336 1.109396 0.000000 19 H 4.396438 1.104634 1.763840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693173 0.713536 -0.012768 2 6 0 0.696130 -0.705213 0.018397 3 6 0 1.900648 -1.405559 -0.001171 4 6 0 3.110267 -0.697498 0.002813 5 6 0 3.109888 0.698680 0.008804 6 6 0 1.901271 1.408547 0.000585 7 1 0 1.905332 -2.494186 -0.003808 8 1 0 4.053254 -1.242705 -0.005087 9 1 0 4.053106 1.243791 0.017870 10 1 0 1.907414 2.497399 -0.002790 11 16 0 -1.804483 -0.008587 0.011073 12 8 0 -2.603845 -0.002617 -1.193672 13 8 0 -2.468346 0.012936 1.293682 14 6 0 -0.645023 -1.347648 -0.048935 15 1 0 -0.755516 -1.951310 -0.976183 16 1 0 -0.796544 -2.091867 0.759349 17 6 0 -0.649777 1.350842 -0.062537 18 1 0 -0.807599 2.053395 0.781424 19 1 0 -0.809655 1.946214 -0.979155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5301969 0.6776205 0.6016304 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 341.1670602443 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003538 0.003139 -0.000020 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.100939873197 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002723972 0.000265022 0.001117898 2 6 0.001448329 -0.000079973 -0.007621065 3 6 0.000094584 -0.000549052 0.003369327 4 6 0.000096966 0.000543499 -0.000209263 5 6 0.000115557 -0.000369247 0.000391410 6 6 -0.000516585 0.001202645 -0.000274189 7 1 -0.000117680 0.000069328 -0.000215513 8 1 0.000002052 0.000021565 0.000124391 9 1 -0.000005124 -0.000022276 -0.000106083 10 1 -0.000016211 -0.000013788 -0.000149068 11 16 -0.000197415 0.004415639 0.000283284 12 8 -0.000810932 -0.001405313 -0.000852242 13 8 -0.001326803 -0.001385601 0.001116570 14 6 -0.001308147 -0.003387719 0.000565811 15 1 0.000250573 -0.000080464 -0.000080724 16 1 0.000172842 0.000720344 0.000976209 17 6 -0.004130279 -0.004263855 0.003321519 18 1 0.001204900 0.001556333 -0.000782164 19 1 0.002319402 0.002762914 -0.000976109 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621065 RMS 0.001829847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004705258 RMS 0.001349740 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 14 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.37772 0.00355 0.00597 0.01244 0.01443 Eigenvalues --- 0.02011 0.02095 0.02679 0.03102 0.03206 Eigenvalues --- 0.03430 0.03896 0.04322 0.07749 0.08555 Eigenvalues --- 0.08714 0.09085 0.09852 0.10914 0.11076 Eigenvalues --- 0.11142 0.11826 0.12461 0.14209 0.15218 Eigenvalues --- 0.15394 0.15784 0.16563 0.21335 0.24629 Eigenvalues --- 0.25400 0.25999 0.26324 0.26467 0.26565 Eigenvalues --- 0.27435 0.27941 0.28191 0.32900 0.37495 Eigenvalues --- 0.40922 0.45369 0.46676 0.49449 0.52531 Eigenvalues --- 0.52746 0.53278 0.53726 0.68190 0.78402 Eigenvalues --- 7.12576 Eigenvectors required to have negative eigenvalues: D11 D10 R15 D16 D3 1 0.36242 -0.23813 0.23460 0.23355 0.22938 D22 D15 D9 D2 A28 1 -0.21896 0.21442 0.21398 -0.20893 -0.19692 RFO step: Lambda0=5.364800235D-05 Lambda=-6.36336371D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05120123 RMS(Int)= 0.00112855 Iteration 2 RMS(Cart)= 0.00127410 RMS(Int)= 0.00005131 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68170 0.00160 0.00000 -0.00039 -0.00040 2.68130 R2 2.63393 -0.00001 0.00000 0.00048 0.00048 2.63441 R3 2.81065 0.00049 0.00000 0.00347 0.00347 2.81412 R4 2.63326 0.00043 0.00000 0.00067 0.00066 2.63392 R5 2.81306 0.00325 0.00000 0.00339 0.00339 2.81645 R6 2.64868 0.00035 0.00000 0.00018 0.00019 2.64887 R7 2.05723 -0.00006 0.00000 -0.00042 -0.00042 2.05681 R8 2.63842 -0.00043 0.00000 0.00008 0.00009 2.63851 R9 2.05845 -0.00001 0.00000 0.00016 0.00016 2.05860 R10 2.64881 -0.00013 0.00000 0.00001 0.00001 2.64882 R11 2.05875 -0.00002 0.00000 -0.00001 -0.00001 2.05874 R12 2.05768 -0.00002 0.00000 -0.00054 -0.00054 2.05714 R13 2.73222 0.00110 0.00000 0.00201 0.00201 2.73424 R14 2.72950 0.00159 0.00000 0.00501 0.00501 2.73451 R15 3.34915 0.00275 0.00000 0.00013 0.00013 3.34928 R16 2.10126 0.00009 0.00000 -0.00162 -0.00162 2.09963 R17 2.09593 0.00018 0.00000 0.00337 0.00337 2.09930 R18 2.09646 0.00020 0.00000 0.00213 0.00213 2.09859 R19 2.08746 0.00210 0.00000 0.00818 0.00818 2.09563 A1 2.09036 0.00078 0.00000 0.00389 0.00372 2.09408 A2 2.01640 0.00200 0.00000 -0.00014 -0.00024 2.01616 A3 2.17642 -0.00278 0.00000 -0.00382 -0.00391 2.17251 A4 2.09898 -0.00142 0.00000 -0.00094 -0.00100 2.09798 A5 2.01373 0.00385 0.00000 -0.00009 -0.00007 2.01366 A6 2.16669 -0.00228 0.00000 0.00144 0.00146 2.16814 A7 2.08525 0.00051 0.00000 -0.00117 -0.00122 2.08403 A8 2.10173 -0.00037 0.00000 -0.00060 -0.00059 2.10114 A9 2.09608 -0.00013 0.00000 0.00190 0.00191 2.09799 A10 2.10011 0.00035 0.00000 0.00172 0.00169 2.10181 A11 2.08775 -0.00015 0.00000 -0.00042 -0.00041 2.08734 A12 2.09530 -0.00020 0.00000 -0.00131 -0.00130 2.09400 A13 2.10208 -0.00008 0.00000 0.00058 0.00056 2.10264 A14 2.09457 0.00002 0.00000 -0.00086 -0.00085 2.09372 A15 2.08653 0.00006 0.00000 0.00028 0.00029 2.08682 A16 2.08851 -0.00010 0.00000 -0.00294 -0.00297 2.08554 A17 2.09843 0.00003 0.00000 0.00055 0.00057 2.09900 A18 2.09622 0.00007 0.00000 0.00237 0.00238 2.09860 A19 2.07802 0.00075 0.00000 -0.00214 -0.00225 2.07578 A20 1.91410 -0.00239 0.00000 -0.00324 -0.00330 1.91080 A21 1.91985 -0.00172 0.00000 -0.01196 -0.01203 1.90783 A22 1.83569 0.00471 0.00000 0.00310 0.00303 1.83872 A23 1.94072 -0.00146 0.00000 0.00376 0.00370 1.94441 A24 1.96027 -0.00178 0.00000 -0.00624 -0.00628 1.95399 A25 1.95348 -0.00099 0.00000 0.01177 0.01174 1.96522 A26 1.97461 -0.00180 0.00000 -0.01314 -0.01314 1.96147 A27 1.80273 0.00101 0.00000 0.00091 0.00096 1.80369 A28 1.95449 -0.00116 0.00000 -0.00559 -0.00572 1.94877 A29 1.97077 -0.00380 0.00000 -0.01952 -0.01964 1.95113 A30 1.84351 -0.00050 0.00000 -0.00778 -0.00802 1.83549 D1 -0.05269 0.00093 0.00000 0.02991 0.02995 -0.02274 D2 -3.10467 -0.00060 0.00000 0.02511 0.02515 -3.07951 D3 3.08591 0.00112 0.00000 0.00294 0.00289 3.08880 D4 0.03393 -0.00040 0.00000 -0.00187 -0.00190 0.03203 D5 0.02949 -0.00038 0.00000 -0.02398 -0.02399 0.00550 D6 -3.11998 -0.00022 0.00000 -0.02737 -0.02739 3.13582 D7 -3.10881 -0.00060 0.00000 0.00562 0.00562 -3.10319 D8 0.02490 -0.00044 0.00000 0.00223 0.00222 0.02712 D9 2.14625 0.00171 0.00000 -0.04542 -0.04554 2.10071 D10 -2.05860 -0.00240 0.00000 -0.07303 -0.07296 -2.13156 D11 -0.99851 0.00192 0.00000 -0.07389 -0.07396 -1.07246 D12 1.07983 -0.00219 0.00000 -0.10150 -0.10137 0.97846 D13 0.04483 -0.00092 0.00000 -0.01752 -0.01750 0.02733 D14 -3.11340 -0.00072 0.00000 -0.00877 -0.00876 -3.12217 D15 3.08857 0.00108 0.00000 -0.01237 -0.01236 3.07622 D16 -0.06966 0.00128 0.00000 -0.00363 -0.00362 -0.07328 D17 -0.09325 0.00060 0.00000 0.05070 0.05069 -0.04256 D18 2.02459 0.00151 0.00000 0.06890 0.06891 2.09351 D19 -2.24811 0.00073 0.00000 0.06855 0.06854 -2.17957 D20 -3.14130 -0.00107 0.00000 0.04582 0.04582 -3.09548 D21 -1.02346 -0.00016 0.00000 0.06403 0.06405 -0.95942 D22 0.98701 -0.00094 0.00000 0.06368 0.06367 1.05069 D23 -0.01443 0.00036 0.00000 -0.00068 -0.00066 -0.01509 D24 3.13381 0.00020 0.00000 0.00197 0.00197 3.13579 D25 -3.13944 0.00016 0.00000 -0.00937 -0.00936 3.13439 D26 0.00881 0.00000 0.00000 -0.00672 -0.00672 0.00209 D27 -0.00854 0.00013 0.00000 0.00651 0.00650 -0.00204 D28 3.13524 -0.00003 0.00000 0.00687 0.00685 -3.14109 D29 3.12637 0.00029 0.00000 0.00385 0.00385 3.13023 D30 -0.01303 0.00013 0.00000 0.00421 0.00421 -0.00882 D31 0.00074 -0.00012 0.00000 0.00606 0.00603 0.00677 D32 -3.13299 -0.00028 0.00000 0.00946 0.00944 -3.12354 D33 3.14015 0.00004 0.00000 0.00569 0.00568 -3.13736 D34 0.00643 -0.00012 0.00000 0.00910 0.00909 0.01551 D35 2.08362 0.00131 0.00000 -0.05408 -0.05410 2.02952 D36 -0.02587 0.00066 0.00000 -0.06715 -0.06722 -0.09309 D37 -2.05388 0.00124 0.00000 -0.06759 -0.06759 -2.12146 D38 -1.88229 -0.00108 0.00000 -0.06949 -0.06946 -1.95174 D39 2.29142 -0.00172 0.00000 -0.08257 -0.08258 2.20883 D40 0.26340 -0.00115 0.00000 -0.08300 -0.08294 0.18046 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.161867 0.001800 NO RMS Displacement 0.051340 0.001200 NO Predicted change in Energy=-3.172066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762577 0.712353 -0.009610 2 6 0 0.714653 -0.705702 -0.017346 3 6 0 1.894753 -1.447121 -0.036436 4 6 0 3.127240 -0.779801 -0.014523 5 6 0 3.175559 0.615423 0.007902 6 6 0 1.992872 1.367754 0.006344 7 1 0 1.861292 -2.534756 -0.060652 8 1 0 4.051472 -1.356365 -0.023853 9 1 0 4.137631 1.126320 0.024375 10 1 0 2.035046 2.455527 0.006902 11 16 0 -1.761191 0.082053 -0.121367 12 8 0 -2.465470 0.131123 -1.384335 13 8 0 -2.525876 0.083560 1.107120 14 6 0 -0.649253 -1.298112 -0.117898 15 1 0 -0.750787 -1.930481 -1.025805 16 1 0 -0.856693 -2.006404 0.712398 17 6 0 -0.557800 1.399143 -0.060012 18 1 0 -0.716699 2.047407 0.827551 19 1 0 -0.635419 2.078488 -0.933088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418885 0.000000 3 C 2.438416 1.393809 0.000000 4 C 2.796101 2.413726 1.401721 0.000000 5 C 2.414991 2.793218 2.428275 1.396241 0.000000 6 C 1.394069 2.435902 2.816909 2.428831 1.401696 7 H 3.428337 2.159189 1.088419 2.164398 3.414033 8 H 3.885437 3.399671 2.158664 1.089365 2.157818 9 H 3.400517 3.882631 3.414206 2.157708 1.089436 10 H 2.158265 3.425988 3.905410 3.414777 2.164891 11 S 2.603685 2.600228 3.963775 4.964974 4.967162 12 O 3.556400 3.561196 4.828999 5.829629 5.830443 13 O 3.529362 3.519714 4.815877 5.827624 5.830739 14 C 2.459057 1.490403 2.549668 3.813297 4.278624 15 H 3.210528 2.159765 2.865549 4.169634 4.792324 16 H 3.245762 2.166445 2.905857 4.231394 4.861003 17 C 1.489166 2.459945 3.757232 4.281283 3.815337 18 H 2.161358 3.215933 4.447233 4.845417 4.227538 19 H 2.161834 3.226916 4.431215 4.813645 4.189220 6 7 8 9 10 6 C 0.000000 7 H 3.905302 0.000000 8 H 3.414611 2.487337 0.000000 9 H 2.158381 4.311894 2.484648 0.000000 10 H 1.088591 4.993764 4.312475 2.487561 0.000000 11 S 3.970180 4.469201 5.988790 5.992315 4.478979 12 O 4.831154 5.251658 6.821588 6.824648 5.252907 13 O 4.824930 5.240851 6.827444 6.830960 5.257254 14 C 3.755409 2.799179 4.702026 5.367716 4.616367 15 H 4.412635 2.849496 4.939150 5.860337 5.297586 16 H 4.472524 2.874754 5.005467 5.935538 5.363647 17 C 2.551727 4.618178 5.370243 4.704107 2.800584 18 H 2.911715 5.332088 5.919967 5.005798 2.900367 19 H 2.880206 5.317586 5.881485 4.960379 2.856067 11 12 13 14 15 11 S 0.000000 12 O 1.446895 0.000000 13 O 1.447040 2.492642 0.000000 14 C 1.772364 2.635379 2.632755 0.000000 15 H 2.426771 2.705345 3.428800 1.111078 0.000000 16 H 2.423826 3.399040 2.703687 1.110900 1.743080 17 C 1.785117 2.645924 2.639372 2.699426 3.472232 18 H 2.419509 3.409220 2.684767 3.477200 4.388585 19 H 2.431462 2.710155 3.422867 3.473636 4.011699 16 17 18 19 16 H 0.000000 17 C 3.504812 0.000000 18 H 4.057861 1.110524 0.000000 19 H 4.409413 1.108961 1.762789 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697752 0.712579 0.029880 2 6 0 0.696566 -0.706220 0.045542 3 6 0 1.899661 -1.408923 0.007147 4 6 0 3.109562 -0.701443 -0.013629 5 6 0 3.112274 0.694795 -0.014262 6 6 0 1.905704 1.407977 0.003391 7 1 0 1.901575 -2.497322 0.000800 8 1 0 4.051811 -1.247596 -0.038144 9 1 0 4.057031 1.237037 -0.030955 10 1 0 1.911884 2.496410 -0.014138 11 16 0 -1.805828 -0.001550 -0.005923 12 8 0 -2.543504 0.003696 -1.250637 13 8 0 -2.538385 -0.004787 1.241985 14 6 0 -0.649134 -1.344426 -0.010013 15 1 0 -0.752953 -1.994635 -0.904967 16 1 0 -0.811674 -2.045347 0.836385 17 6 0 -0.645472 1.354965 0.003340 18 1 0 -0.802907 2.012219 0.884529 19 1 0 -0.767881 2.016945 -0.877905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5266209 0.6765423 0.6006681 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 341.0094617088 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002258 0.003407 0.000630 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101255894219 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001513952 0.000052357 -0.000655609 2 6 0.000465017 -0.000188630 -0.006381419 3 6 -0.000216509 -0.000027525 0.002583234 4 6 0.000104478 0.000253032 -0.000049014 5 6 0.000135447 -0.000174444 0.000505219 6 6 -0.000641133 0.000284852 0.000266474 7 1 0.000003627 0.000002732 -0.000120640 8 1 -0.000003756 -0.000028713 0.000120495 9 1 -0.000003029 0.000026118 -0.000157919 10 1 0.000104981 -0.000015860 0.000296546 11 16 -0.001091396 0.003074261 -0.000068455 12 8 0.000316185 0.000012541 0.000392935 13 8 -0.000152152 -0.000010574 -0.000496124 14 6 0.000723510 -0.003114955 0.002178607 15 1 0.000053171 0.000501666 -0.000186091 16 1 0.000344433 0.000502226 0.000336540 17 6 -0.002492923 -0.002527752 0.001741044 18 1 0.000673242 0.000975704 -0.000896603 19 1 0.000162856 0.000402964 0.000590777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381419 RMS 0.001303291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003324900 RMS 0.000856361 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.31704 0.00298 0.00574 0.01238 0.01359 Eigenvalues --- 0.02059 0.02097 0.02691 0.03102 0.03207 Eigenvalues --- 0.03385 0.03941 0.04866 0.07678 0.08546 Eigenvalues --- 0.08725 0.09084 0.09731 0.10914 0.11077 Eigenvalues --- 0.11144 0.11958 0.12370 0.14202 0.15218 Eigenvalues --- 0.15391 0.15780 0.16564 0.21372 0.24764 Eigenvalues --- 0.25407 0.26099 0.26321 0.26478 0.26671 Eigenvalues --- 0.27564 0.28079 0.28191 0.33230 0.37519 Eigenvalues --- 0.40942 0.45365 0.46711 0.49506 0.52539 Eigenvalues --- 0.52744 0.53270 0.53724 0.68204 0.78782 Eigenvalues --- 7.14366 Eigenvectors required to have negative eigenvalues: D11 D10 D16 D3 R15 1 0.36758 -0.24394 0.23454 0.23301 0.22748 D15 D2 D9 A29 A28 1 0.21225 -0.20926 0.20607 -0.20414 -0.19914 RFO step: Lambda0=5.926036227D-06 Lambda=-7.79540454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779633 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00018587 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68130 -0.00129 0.00000 -0.00155 -0.00155 2.67976 R2 2.63441 -0.00046 0.00000 -0.00067 -0.00066 2.63374 R3 2.81412 0.00089 0.00000 0.00066 0.00066 2.81478 R4 2.63392 -0.00038 0.00000 0.00055 0.00054 2.63446 R5 2.81645 -0.00071 0.00000 -0.00079 -0.00079 2.81567 R6 2.64887 0.00036 0.00000 0.00007 0.00007 2.64894 R7 2.05681 0.00000 0.00000 0.00001 0.00001 2.05682 R8 2.63851 0.00031 0.00000 0.00014 0.00014 2.63865 R9 2.05860 0.00001 0.00000 0.00000 0.00000 2.05861 R10 2.64882 0.00034 0.00000 0.00007 0.00008 2.64890 R11 2.05874 0.00001 0.00000 -0.00005 -0.00005 2.05869 R12 2.05714 -0.00001 0.00000 -0.00013 -0.00013 2.05701 R13 2.73424 -0.00050 0.00000 -0.00032 -0.00032 2.73392 R14 2.73451 -0.00034 0.00000 -0.00035 -0.00035 2.73416 R15 3.34928 0.00298 0.00000 0.00035 0.00035 3.34963 R16 2.09963 -0.00014 0.00000 -0.00011 -0.00011 2.09953 R17 2.09930 -0.00013 0.00000 0.00016 0.00016 2.09946 R18 2.09859 -0.00024 0.00000 -0.00062 -0.00062 2.09796 R19 2.09563 -0.00023 0.00000 0.00015 0.00015 2.09578 A1 2.09408 0.00056 0.00000 0.00230 0.00230 2.09639 A2 2.01616 -0.00211 0.00000 -0.00366 -0.00368 2.01249 A3 2.17251 0.00157 0.00000 0.00110 0.00108 2.17359 A4 2.09798 0.00059 0.00000 -0.00150 -0.00151 2.09647 A5 2.01366 -0.00332 0.00000 0.00230 0.00229 2.01595 A6 2.16814 0.00284 0.00000 -0.00016 -0.00017 2.16797 A7 2.08403 -0.00065 0.00000 0.00033 0.00033 2.08436 A8 2.10114 0.00033 0.00000 0.00018 0.00018 2.10132 A9 2.09799 0.00032 0.00000 -0.00050 -0.00050 2.09749 A10 2.10181 0.00006 0.00000 0.00030 0.00030 2.10211 A11 2.08734 -0.00006 0.00000 -0.00034 -0.00034 2.08700 A12 2.09400 0.00000 0.00000 0.00005 0.00005 2.09405 A13 2.10264 0.00004 0.00000 -0.00036 -0.00035 2.10228 A14 2.09372 0.00000 0.00000 0.00030 0.00029 2.09401 A15 2.08682 -0.00004 0.00000 0.00005 0.00004 2.08686 A16 2.08554 -0.00059 0.00000 -0.00091 -0.00093 2.08461 A17 2.09900 0.00041 0.00000 0.00141 0.00137 2.10037 A18 2.09860 0.00019 0.00000 -0.00036 -0.00039 2.09821 A19 2.07578 -0.00022 0.00000 0.00019 0.00019 2.07596 A20 1.91080 -0.00020 0.00000 -0.00115 -0.00115 1.90965 A21 1.90783 0.00045 0.00000 0.00274 0.00274 1.91057 A22 1.83872 -0.00252 0.00000 0.00077 0.00077 1.83950 A23 1.94441 0.00059 0.00000 0.00146 0.00145 1.94586 A24 1.95399 0.00062 0.00000 0.00118 0.00118 1.95517 A25 1.96522 0.00036 0.00000 0.00208 0.00208 1.96730 A26 1.96147 0.00101 0.00000 -0.00040 -0.00040 1.96107 A27 1.80369 0.00010 0.00000 -0.00499 -0.00499 1.79870 A28 1.94877 -0.00048 0.00000 0.00212 0.00212 1.95089 A29 1.95113 -0.00018 0.00000 0.00089 0.00089 1.95202 A30 1.83549 -0.00081 0.00000 -0.00725 -0.00725 1.82824 D1 -0.02274 0.00058 0.00000 0.00560 0.00560 -0.01714 D2 -3.07951 -0.00085 0.00000 -0.00235 -0.00235 -3.08186 D3 3.08880 0.00131 0.00000 -0.00337 -0.00336 3.08544 D4 0.03203 -0.00013 0.00000 -0.01132 -0.01131 0.02072 D5 0.00550 -0.00024 0.00000 0.00006 0.00006 0.00556 D6 3.13582 0.00018 0.00000 0.01405 0.01405 -3.13331 D7 -3.10319 -0.00097 0.00000 0.00996 0.00997 -3.09322 D8 0.02712 -0.00054 0.00000 0.02396 0.02397 0.05109 D9 2.10071 0.00074 0.00000 -0.00312 -0.00313 2.09758 D10 -2.13156 -0.00072 0.00000 -0.01028 -0.01028 -2.14184 D11 -1.07246 0.00148 0.00000 -0.01252 -0.01252 -1.08498 D12 0.97846 0.00002 0.00000 -0.01968 -0.01967 0.95878 D13 0.02733 -0.00059 0.00000 -0.00764 -0.00763 0.01970 D14 -3.12217 -0.00046 0.00000 -0.00507 -0.00506 -3.12723 D15 3.07622 0.00065 0.00000 0.00117 0.00117 3.07738 D16 -0.07328 0.00078 0.00000 0.00374 0.00374 -0.06954 D17 -0.04256 0.00114 0.00000 0.02462 0.02462 -0.01793 D18 2.09351 0.00030 0.00000 0.02848 0.02849 2.12199 D19 -2.17957 0.00118 0.00000 0.02391 0.02392 -2.15565 D20 -3.09548 -0.00022 0.00000 0.01637 0.01636 -3.07912 D21 -0.95942 -0.00106 0.00000 0.02023 0.02023 -0.93919 D22 1.05069 -0.00018 0.00000 0.01566 0.01566 1.06635 D23 -0.01509 0.00025 0.00000 0.00407 0.00407 -0.01102 D24 3.13579 0.00011 0.00000 0.00325 0.00325 3.13904 D25 3.13439 0.00012 0.00000 0.00150 0.00150 3.13590 D26 0.00209 -0.00001 0.00000 0.00068 0.00068 0.00277 D27 -0.00204 0.00011 0.00000 0.00156 0.00156 -0.00048 D28 -3.14109 -0.00007 0.00000 0.00687 0.00687 -3.13422 D29 3.13023 0.00024 0.00000 0.00239 0.00239 3.13261 D30 -0.00882 0.00007 0.00000 0.00770 0.00770 -0.00112 D31 0.00677 -0.00010 0.00000 -0.00360 -0.00360 0.00317 D32 -3.12354 -0.00053 0.00000 -0.01760 -0.01759 -3.14114 D33 -3.13736 0.00007 0.00000 -0.00889 -0.00889 3.13694 D34 0.01551 -0.00035 0.00000 -0.02289 -0.02288 -0.00737 D35 2.02952 -0.00027 0.00000 -0.02812 -0.02812 2.00140 D36 -0.09309 0.00046 0.00000 -0.03162 -0.03163 -0.12472 D37 -2.12146 -0.00058 0.00000 -0.02640 -0.02640 -2.14786 D38 -1.95174 -0.00037 0.00000 -0.02662 -0.02661 -1.97836 D39 2.20883 0.00036 0.00000 -0.03012 -0.03012 2.17872 D40 0.18046 -0.00068 0.00000 -0.02489 -0.02489 0.15557 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.057965 0.001800 NO RMS Displacement 0.017794 0.001200 NO Predicted change in Energy=-3.643079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764354 0.712159 -0.001009 2 6 0 0.714344 -0.704958 -0.014961 3 6 0 1.894680 -1.446398 -0.039058 4 6 0 3.127416 -0.779245 -0.025269 5 6 0 3.176508 0.615996 -0.001001 6 6 0 1.993862 1.368399 0.009318 7 1 0 1.861437 -2.534043 -0.063326 8 1 0 4.051283 -1.356242 -0.041617 9 1 0 4.138713 1.126840 0.002629 10 1 0 2.036569 2.455927 0.027816 11 16 0 -1.761691 0.082005 -0.134196 12 8 0 -2.436703 0.129024 -1.412934 13 8 0 -2.553961 0.088159 1.076446 14 6 0 -0.649564 -1.297948 -0.105380 15 1 0 -0.751490 -1.949893 -0.999220 16 1 0 -0.858784 -1.991890 0.736616 17 6 0 -0.557722 1.396456 -0.051109 18 1 0 -0.723144 2.038608 0.839289 19 1 0 -0.632203 2.087452 -0.915370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418067 0.000000 3 C 2.436894 1.394097 0.000000 4 C 2.794447 2.414237 1.401757 0.000000 5 C 2.414071 2.794167 2.428580 1.396315 0.000000 6 C 1.393717 2.436506 2.816959 2.428686 1.401738 7 H 3.427142 2.159563 1.088423 2.164132 3.414095 8 H 3.883791 3.400006 2.158488 1.089368 2.157916 9 H 3.399746 3.883567 3.414525 2.157929 1.089409 10 H 2.158724 3.426558 3.905476 3.414542 2.164633 11 S 2.606863 2.600822 3.964103 4.965580 4.968772 12 O 3.546878 3.546682 4.809404 5.806030 5.808514 13 O 3.544220 3.535820 4.836282 5.851856 5.854723 14 C 2.459794 1.489987 2.549434 3.813273 4.279359 15 H 3.221913 2.160393 2.859656 4.167122 4.796811 16 H 3.238911 2.166978 2.912180 4.235654 4.860939 17 C 1.489516 2.456705 3.754496 4.279555 3.815247 18 H 2.162919 3.212984 4.446320 4.849182 4.235233 19 H 2.162836 3.228231 4.431834 4.810921 4.184201 6 7 8 9 10 6 C 0.000000 7 H 3.905364 0.000000 8 H 3.414563 2.486586 0.000000 9 H 2.158421 4.311891 2.485014 0.000000 10 H 1.088523 4.993874 4.312368 2.487190 0.000000 11 S 3.972352 4.469428 5.988972 5.993761 4.482023 12 O 4.815470 5.233294 6.795622 6.799673 5.244082 13 O 4.843601 5.260301 6.853146 6.857392 5.270570 14 C 3.756363 2.799076 4.701641 5.368321 4.617860 15 H 4.423253 2.836285 4.933158 5.863793 5.314068 16 H 4.467448 2.886770 5.011831 5.936345 5.354301 17 C 2.552454 4.615334 5.368460 4.704475 2.803400 18 H 2.918930 5.329532 5.924200 5.016869 2.906658 19 H 2.875466 5.320003 5.878564 4.952488 2.854421 11 12 13 14 15 11 S 0.000000 12 O 1.446727 0.000000 13 O 1.446854 2.492475 0.000000 14 C 1.772548 2.634351 2.635287 0.000000 15 H 2.428452 2.707950 3.422126 1.111022 0.000000 16 H 2.423756 3.407149 2.704758 1.110984 1.739656 17 C 1.784440 2.644148 2.639695 2.696515 3.483463 18 H 2.419618 3.413987 2.685588 3.468490 4.391931 19 H 2.430595 2.709101 3.414331 3.480994 4.039977 16 17 18 19 16 H 0.000000 17 C 3.491710 0.000000 18 H 4.034086 1.110195 0.000000 19 H 4.406974 1.109040 1.757693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699962 0.712406 0.042302 2 6 0 0.696224 -0.705602 0.054695 3 6 0 1.899231 -1.408736 0.011288 4 6 0 3.109287 -0.701859 -0.020505 5 6 0 3.113105 0.694450 -0.022175 6 6 0 1.907059 1.408209 0.007331 7 1 0 1.901134 -2.497150 0.007106 8 1 0 4.050857 -1.248828 -0.052026 9 1 0 4.057740 1.236176 -0.053946 10 1 0 1.914461 2.496706 0.005488 11 16 0 -1.806659 -0.001603 -0.010409 12 8 0 -2.516937 -0.000144 -1.270775 13 8 0 -2.565916 0.001282 1.221219 14 6 0 -0.649382 -1.344036 0.012190 15 1 0 -0.753772 -2.015367 -0.866893 16 1 0 -0.812988 -2.028692 0.871704 17 6 0 -0.644770 1.352472 0.016447 18 1 0 -0.807256 2.005293 0.899597 19 1 0 -0.765109 2.024583 -0.857484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274810 0.6762426 0.6005042 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 341.0012691863 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001010 0.001375 0.000109 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101290320772 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139100 0.000522669 -0.001549743 2 6 0.001115614 -0.000961579 -0.005474981 3 6 -0.000172649 -0.000051875 0.002304294 4 6 0.000047012 0.000202669 -0.000044644 5 6 0.000079700 -0.000188235 0.000089080 6 6 -0.000253265 0.000265820 0.001396923 7 1 -0.000023883 0.000012759 -0.000117156 8 1 0.000005619 -0.000010117 0.000093994 9 1 0.000001053 0.000000909 0.000147794 10 1 0.000014704 -0.000002183 -0.000360514 11 16 -0.000304095 0.002952340 -0.000569366 12 8 -0.000019836 -0.000002358 0.000358882 13 8 -0.000078169 -0.000151461 -0.000322581 14 6 0.000268353 -0.003503389 0.002230199 15 1 0.000056571 0.000752632 -0.000418415 16 1 0.000494902 0.000612373 0.000497485 17 6 -0.002459365 -0.001464087 0.001935558 18 1 0.000762589 0.000809015 -0.000491464 19 1 0.000326044 0.000204096 0.000294655 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474981 RMS 0.001217674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003131852 RMS 0.000767031 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -1.31557 0.00161 0.00577 0.01244 0.01346 Eigenvalues --- 0.02071 0.02154 0.02707 0.03102 0.03217 Eigenvalues --- 0.03406 0.04000 0.05040 0.07686 0.08519 Eigenvalues --- 0.08730 0.09090 0.09748 0.10914 0.11077 Eigenvalues --- 0.11144 0.11954 0.12403 0.14182 0.15195 Eigenvalues --- 0.15391 0.15777 0.16564 0.21421 0.24840 Eigenvalues --- 0.25409 0.26148 0.26324 0.26481 0.26737 Eigenvalues --- 0.27636 0.28190 0.28242 0.33615 0.37547 Eigenvalues --- 0.40957 0.45400 0.46992 0.49577 0.52550 Eigenvalues --- 0.52747 0.53278 0.53734 0.68210 0.78919 Eigenvalues --- 7.14246 Eigenvectors required to have negative eigenvalues: D11 D10 D16 D3 R15 1 0.36505 -0.25008 0.23896 0.23038 0.21950 D2 D15 A29 D9 A28 1 -0.21527 0.21379 -0.20621 0.20116 -0.19848 RFO step: Lambda0=6.755603970D-06 Lambda=-3.91709807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02120150 RMS(Int)= 0.00018681 Iteration 2 RMS(Cart)= 0.00019918 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67976 -0.00012 0.00000 0.00073 0.00072 2.68048 R2 2.63374 -0.00015 0.00000 0.00099 0.00099 2.63473 R3 2.81478 0.00095 0.00000 -0.00031 -0.00031 2.81447 R4 2.63446 -0.00041 0.00000 -0.00078 -0.00078 2.63369 R5 2.81567 -0.00075 0.00000 -0.00029 -0.00029 2.81538 R6 2.64894 0.00020 0.00000 0.00022 0.00023 2.64917 R7 2.05682 -0.00001 0.00000 -0.00019 -0.00019 2.05663 R8 2.63865 0.00023 0.00000 0.00019 0.00020 2.63885 R9 2.05861 0.00001 0.00000 -0.00001 -0.00001 2.05859 R10 2.64890 0.00034 0.00000 0.00025 0.00025 2.64915 R11 2.05869 0.00000 0.00000 0.00001 0.00001 2.05869 R12 2.05701 -0.00001 0.00000 -0.00015 -0.00015 2.05686 R13 2.73392 -0.00031 0.00000 -0.00098 -0.00098 2.73294 R14 2.73416 -0.00023 0.00000 -0.00028 -0.00028 2.73388 R15 3.34963 0.00244 0.00000 0.00244 0.00244 3.35207 R16 2.09953 -0.00011 0.00000 -0.00037 -0.00037 2.09915 R17 2.09946 -0.00010 0.00000 -0.00005 -0.00005 2.09940 R18 2.09796 -0.00004 0.00000 0.00135 0.00135 2.09931 R19 2.09578 -0.00012 0.00000 -0.00204 -0.00204 2.09374 A1 2.09639 -0.00012 0.00000 -0.00167 -0.00170 2.09468 A2 2.01249 -0.00059 0.00000 0.00512 0.00513 2.01762 A3 2.17359 0.00074 0.00000 -0.00357 -0.00355 2.17004 A4 2.09647 0.00077 0.00000 0.00245 0.00243 2.09890 A5 2.01595 -0.00313 0.00000 -0.00441 -0.00440 2.01155 A6 2.16797 0.00244 0.00000 0.00206 0.00207 2.17004 A7 2.08436 -0.00058 0.00000 -0.00138 -0.00139 2.08297 A8 2.10132 0.00027 0.00000 0.00050 0.00051 2.10183 A9 2.09749 0.00031 0.00000 0.00086 0.00086 2.09835 A10 2.10211 0.00007 0.00000 0.00022 0.00021 2.10232 A11 2.08700 -0.00004 0.00000 0.00004 0.00004 2.08704 A12 2.09405 -0.00003 0.00000 -0.00024 -0.00024 2.09381 A13 2.10228 0.00018 0.00000 0.00062 0.00061 2.10289 A14 2.09401 -0.00009 0.00000 -0.00045 -0.00044 2.09357 A15 2.08686 -0.00009 0.00000 -0.00016 -0.00016 2.08670 A16 2.08461 -0.00032 0.00000 -0.00009 -0.00012 2.08449 A17 2.10037 0.00018 0.00000 -0.00014 -0.00012 2.10024 A18 2.09821 0.00014 0.00000 0.00023 0.00024 2.09844 A19 2.07596 -0.00023 0.00000 -0.00058 -0.00058 2.07539 A20 1.90965 0.00017 0.00000 0.00262 0.00262 1.91227 A21 1.91057 -0.00010 0.00000 -0.00221 -0.00221 1.90835 A22 1.83950 -0.00280 0.00000 0.00079 0.00079 1.84029 A23 1.94586 0.00079 0.00000 0.00148 0.00148 1.94735 A24 1.95517 0.00045 0.00000 -0.00114 -0.00114 1.95404 A25 1.96730 0.00030 0.00000 -0.00200 -0.00200 1.96530 A26 1.96107 0.00118 0.00000 -0.00010 -0.00010 1.96097 A27 1.79870 0.00025 0.00000 0.00089 0.00089 1.79959 A28 1.95089 -0.00080 0.00000 -0.00589 -0.00588 1.94500 A29 1.95202 -0.00054 0.00000 0.00545 0.00545 1.95747 A30 1.82824 -0.00034 0.00000 -0.00200 -0.00200 1.82625 D1 -0.01714 0.00045 0.00000 0.01636 0.01636 -0.00077 D2 -3.08186 -0.00084 0.00000 0.01490 0.01490 -3.06696 D3 3.08544 0.00130 0.00000 0.01311 0.01311 3.09856 D4 0.02072 0.00001 0.00000 0.01166 0.01165 0.03237 D5 0.00556 -0.00015 0.00000 -0.01485 -0.01484 -0.00928 D6 -3.13331 -0.00001 0.00000 -0.01419 -0.01417 3.13570 D7 -3.09322 -0.00105 0.00000 -0.01150 -0.01150 -3.10471 D8 0.05109 -0.00091 0.00000 -0.01083 -0.01083 0.04026 D9 2.09758 0.00058 0.00000 -0.03085 -0.03084 2.06674 D10 -2.14184 -0.00072 0.00000 -0.03367 -0.03367 -2.17551 D11 -1.08498 0.00145 0.00000 -0.03420 -0.03419 -1.11917 D12 0.95878 0.00015 0.00000 -0.03702 -0.03702 0.92176 D13 0.01970 -0.00048 0.00000 -0.00720 -0.00720 0.01250 D14 -3.12723 -0.00040 0.00000 -0.01107 -0.01108 -3.13831 D15 3.07738 0.00066 0.00000 -0.00590 -0.00590 3.07149 D16 -0.06954 0.00074 0.00000 -0.00978 -0.00978 -0.07932 D17 -0.01793 0.00109 0.00000 0.01046 0.01046 -0.00747 D18 2.12199 0.00011 0.00000 0.00939 0.00939 2.13138 D19 -2.15565 0.00121 0.00000 0.01073 0.01073 -2.14493 D20 -3.07912 -0.00016 0.00000 0.00893 0.00893 -3.07018 D21 -0.93919 -0.00113 0.00000 0.00786 0.00786 -0.93133 D22 1.06635 -0.00004 0.00000 0.00920 0.00920 1.07555 D23 -0.01102 0.00021 0.00000 -0.00323 -0.00324 -0.01426 D24 3.13904 0.00007 0.00000 -0.00549 -0.00549 3.13354 D25 3.13590 0.00013 0.00000 0.00064 0.00063 3.13653 D26 0.00277 -0.00001 0.00000 -0.00162 -0.00162 0.00115 D27 -0.00048 0.00010 0.00000 0.00472 0.00472 0.00424 D28 -3.13422 -0.00015 0.00000 0.00306 0.00306 -3.13115 D29 3.13261 0.00024 0.00000 0.00699 0.00698 3.13960 D30 -0.00112 -0.00001 0.00000 0.00532 0.00532 0.00421 D31 0.00317 -0.00013 0.00000 0.00441 0.00442 0.00759 D32 -3.14114 -0.00027 0.00000 0.00375 0.00376 -3.13738 D33 3.13694 0.00012 0.00000 0.00607 0.00607 -3.14018 D34 -0.00737 -0.00002 0.00000 0.00540 0.00541 -0.00196 D35 2.00140 0.00003 0.00000 -0.02350 -0.02350 1.97789 D36 -0.12472 0.00074 0.00000 -0.02469 -0.02469 -0.14940 D37 -2.14786 -0.00057 0.00000 -0.02444 -0.02444 -2.17230 D38 -1.97836 -0.00022 0.00000 -0.02395 -0.02395 -2.00230 D39 2.17872 0.00049 0.00000 -0.02513 -0.02513 2.15358 D40 0.15557 -0.00082 0.00000 -0.02488 -0.02488 0.13069 Item Value Threshold Converged? Maximum Force 0.003132 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.078127 0.001800 NO RMS Displacement 0.021198 0.001200 NO Predicted change in Energy=-1.641735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762065 0.709737 0.001927 2 6 0 0.715838 -0.707897 -0.011118 3 6 0 1.896036 -1.448859 -0.032786 4 6 0 3.127736 -0.779431 -0.026270 5 6 0 3.174742 0.616157 -0.015523 6 6 0 1.991320 1.367596 -0.005978 7 1 0 1.863719 -2.536623 -0.045919 8 1 0 4.052606 -1.354963 -0.035520 9 1 0 4.136384 1.128057 -0.020371 10 1 0 2.032781 2.455240 -0.001579 11 16 0 -1.759554 0.083790 -0.148911 12 8 0 -2.407124 0.140656 -1.440785 13 8 0 -2.577827 0.082117 1.044149 14 6 0 -0.648935 -1.298520 -0.101484 15 1 0 -0.750468 -1.958424 -0.989262 16 1 0 -0.862341 -1.983104 0.747061 17 6 0 -0.558750 1.397051 -0.032979 18 1 0 -0.719909 2.013499 0.877041 19 1 0 -0.634414 2.114331 -0.874026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418447 0.000000 3 C 2.438572 1.393686 0.000000 4 C 2.795499 2.413006 1.401878 0.000000 5 C 2.414554 2.792731 2.428926 1.396421 0.000000 6 C 1.394241 2.436093 2.818194 2.429317 1.401870 7 H 3.428526 2.159417 1.088324 2.164682 3.414635 8 H 3.884849 3.399016 2.158615 1.089361 2.157860 9 H 3.400223 3.882132 3.414647 2.157758 1.089413 10 H 2.159054 3.426349 3.906618 3.415060 2.164831 11 S 2.602523 2.602561 3.965582 4.964453 4.964724 12 O 3.528318 3.537920 4.798562 5.786371 5.780545 13 O 3.554577 3.547667 4.849652 5.868689 5.873684 14 C 2.456566 1.489835 2.550333 3.812920 4.277135 15 H 3.223243 2.161166 2.859805 4.166275 4.794154 16 H 3.231921 2.166019 2.915857 4.238819 4.861659 17 C 1.489353 2.460865 3.758348 4.281040 3.814324 18 H 2.159135 3.202529 4.433833 4.839504 4.232912 19 H 2.165717 3.245422 4.450526 4.821444 4.182251 6 7 8 9 10 6 C 0.000000 7 H 3.906508 0.000000 8 H 3.414982 2.487500 0.000000 9 H 2.158446 4.312255 2.484480 0.000000 10 H 1.088443 4.994923 4.312597 2.487350 0.000000 11 S 3.967069 4.472727 5.988663 5.989082 4.475186 12 O 4.786476 5.230065 6.777887 6.768311 5.209738 13 O 4.861309 5.270046 6.869755 6.878069 5.289894 14 C 3.753431 2.801681 4.702343 5.366017 4.614358 15 H 4.421160 2.838694 4.933894 5.860584 5.310596 16 H 4.465158 2.892508 5.016343 5.937637 5.351737 17 C 2.550383 4.619775 5.370121 4.702851 2.799426 18 H 2.923641 5.313248 5.912377 5.017264 2.923083 19 H 2.864541 5.343951 5.891286 4.945905 2.826891 11 12 13 14 15 11 S 0.000000 12 O 1.446209 0.000000 13 O 1.446708 2.491479 0.000000 14 C 1.773840 2.637458 2.634247 0.000000 15 H 2.427980 2.711922 3.411423 1.110824 0.000000 16 H 2.424832 3.418096 2.701165 1.110957 1.740098 17 C 1.783262 2.641388 2.639304 2.697949 3.494345 18 H 2.420168 3.424405 2.685148 3.454275 4.388643 19 H 2.432042 2.712768 3.403843 3.499227 4.076038 16 17 18 19 16 H 0.000000 17 C 3.482251 0.000000 18 H 4.001251 1.110908 0.000000 19 H 4.412352 1.107961 1.756051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696763 0.710213 0.055842 2 6 0 0.698356 -0.708228 0.060098 3 6 0 1.901948 -1.409296 0.012882 4 6 0 3.109894 -0.698800 -0.023528 5 6 0 3.109763 0.697606 -0.029856 6 6 0 1.902250 1.408887 0.005217 7 1 0 1.906232 -2.497611 0.012936 8 1 0 4.053142 -1.242978 -0.052861 9 1 0 4.052942 1.241455 -0.068093 10 1 0 1.906858 2.497283 -0.003827 11 16 0 -1.805405 -0.001968 -0.015433 12 8 0 -2.490871 0.017289 -1.288730 13 8 0 -2.589020 -0.016567 1.200584 14 6 0 -0.647584 -1.345469 0.015634 15 1 0 -0.751758 -2.019220 -0.861371 16 1 0 -0.813493 -2.026414 0.877617 17 6 0 -0.647091 1.352246 0.051156 18 1 0 -0.803245 1.974008 0.958429 19 1 0 -0.770866 2.056239 -0.795397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5259460 0.6768394 0.6008995 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 341.0262308561 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003447 0.001222 -0.000394 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101281243373 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001745062 0.000922056 -0.002381431 2 6 0.000006919 -0.000145292 -0.005198733 3 6 0.000004783 0.000201640 0.002439142 4 6 0.000052181 0.000273335 0.000150840 5 6 0.000023440 -0.000224595 0.000042120 6 6 -0.000370601 -0.000159575 0.001710183 7 1 -0.000010175 0.000004726 -0.000352227 8 1 0.000005018 -0.000016935 -0.000067121 9 1 0.000000898 0.000014681 0.000066729 10 1 0.000046761 0.000000019 -0.000159596 11 16 -0.000460040 0.002704968 -0.000343674 12 8 -0.000165571 -0.000295755 -0.000020353 13 8 -0.000143825 -0.000120508 -0.000023868 14 6 -0.000123829 -0.003429785 0.002190504 15 1 0.000225132 0.000664827 -0.000426994 16 1 0.000339738 0.000607420 0.000448133 17 6 -0.001984858 -0.001953640 0.002665246 18 1 0.000467775 0.000796822 -0.000607740 19 1 0.000341193 0.000155590 -0.000131160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198733 RMS 0.001242397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275656 RMS 0.000578044 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -1.31546 0.00076 0.00900 0.01245 0.01357 Eigenvalues --- 0.01910 0.02150 0.02714 0.03102 0.03234 Eigenvalues --- 0.03424 0.04091 0.04857 0.07682 0.08506 Eigenvalues --- 0.08724 0.09104 0.09756 0.10914 0.11080 Eigenvalues --- 0.11144 0.11966 0.12474 0.14176 0.15306 Eigenvalues --- 0.15396 0.15789 0.16568 0.21432 0.24891 Eigenvalues --- 0.25408 0.26164 0.26326 0.26481 0.26769 Eigenvalues --- 0.27673 0.28190 0.28395 0.33738 0.37569 Eigenvalues --- 0.40973 0.45443 0.47276 0.49644 0.52558 Eigenvalues --- 0.52753 0.53289 0.53746 0.68216 0.78964 Eigenvalues --- 7.13482 Eigenvectors required to have negative eigenvalues: D11 D10 D16 D3 R15 1 -0.35898 0.25178 -0.23970 -0.23101 -0.21646 D15 D2 A29 D9 A28 1 -0.21381 0.21312 0.20549 -0.20002 0.19966 RFO step: Lambda0=7.341928345D-06 Lambda=-4.41815741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02022369 RMS(Int)= 0.00017243 Iteration 2 RMS(Cart)= 0.00019017 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68048 -0.00036 0.00000 -0.00043 -0.00043 2.68005 R2 2.63473 -0.00044 0.00000 -0.00031 -0.00031 2.63442 R3 2.81447 0.00054 0.00000 -0.00017 -0.00017 2.81430 R4 2.63369 -0.00017 0.00000 0.00046 0.00046 2.63414 R5 2.81538 0.00014 0.00000 0.00011 0.00011 2.81549 R6 2.64917 0.00017 0.00000 -0.00019 -0.00019 2.64898 R7 2.05663 0.00000 0.00000 0.00012 0.00012 2.05675 R8 2.63885 -0.00007 0.00000 -0.00001 -0.00001 2.63884 R9 2.05859 0.00001 0.00000 -0.00001 -0.00001 2.05858 R10 2.64915 0.00007 0.00000 -0.00019 -0.00019 2.64896 R11 2.05869 0.00001 0.00000 -0.00001 -0.00001 2.05868 R12 2.05686 0.00000 0.00000 0.00010 0.00010 2.05696 R13 2.73294 0.00008 0.00000 0.00037 0.00037 2.73331 R14 2.73388 0.00006 0.00000 -0.00021 -0.00021 2.73367 R15 3.35207 0.00228 0.00000 0.00078 0.00078 3.35285 R16 2.09915 -0.00007 0.00000 0.00014 0.00014 2.09929 R17 2.09940 -0.00010 0.00000 -0.00042 -0.00042 2.09898 R18 2.09931 -0.00012 0.00000 -0.00122 -0.00122 2.09809 R19 2.09374 0.00018 0.00000 0.00077 0.00077 2.09451 A1 2.09468 0.00042 0.00000 0.00062 0.00061 2.09529 A2 2.01762 -0.00162 0.00000 -0.00201 -0.00200 2.01562 A3 2.17004 0.00123 0.00000 0.00155 0.00155 2.17159 A4 2.09890 -0.00006 0.00000 -0.00108 -0.00109 2.09781 A5 2.01155 -0.00125 0.00000 0.00211 0.00212 2.01367 A6 2.17004 0.00139 0.00000 -0.00125 -0.00124 2.16880 A7 2.08297 -0.00015 0.00000 0.00076 0.00075 2.08372 A8 2.10183 0.00007 0.00000 -0.00029 -0.00028 2.10155 A9 2.09835 0.00008 0.00000 -0.00047 -0.00047 2.09788 A10 2.10232 0.00005 0.00000 -0.00019 -0.00020 2.10213 A11 2.08704 -0.00004 0.00000 0.00005 0.00005 2.08709 A12 2.09381 -0.00001 0.00000 0.00014 0.00014 2.09395 A13 2.10289 -0.00001 0.00000 -0.00032 -0.00032 2.10257 A14 2.09357 0.00002 0.00000 0.00021 0.00021 2.09378 A15 2.08670 -0.00001 0.00000 0.00011 0.00011 2.08681 A16 2.08449 -0.00025 0.00000 0.00025 0.00024 2.08473 A17 2.10024 0.00018 0.00000 -0.00013 -0.00012 2.10012 A18 2.09844 0.00007 0.00000 -0.00012 -0.00011 2.09833 A19 2.07539 0.00000 0.00000 0.00104 0.00104 2.07643 A20 1.91227 -0.00044 0.00000 -0.00196 -0.00196 1.91031 A21 1.90835 -0.00007 0.00000 0.00163 0.00163 1.90998 A22 1.84029 -0.00119 0.00000 -0.00167 -0.00168 1.83861 A23 1.94735 0.00025 0.00000 -0.00189 -0.00189 1.94546 A24 1.95404 0.00002 0.00000 0.00130 0.00130 1.95534 A25 1.96530 -0.00005 0.00000 -0.00055 -0.00056 1.96474 A26 1.96097 0.00062 0.00000 0.00106 0.00106 1.96203 A27 1.79959 0.00042 0.00000 0.00181 0.00181 1.80140 A28 1.94500 -0.00013 0.00000 0.00381 0.00381 1.94881 A29 1.95747 -0.00082 0.00000 -0.00269 -0.00269 1.95478 A30 1.82625 -0.00030 0.00000 0.00273 0.00273 1.82897 D1 -0.00077 0.00025 0.00000 -0.01012 -0.01012 -0.01089 D2 -3.06696 -0.00097 0.00000 -0.00709 -0.00709 -3.07405 D3 3.09856 0.00118 0.00000 -0.00598 -0.00599 3.09257 D4 0.03237 -0.00004 0.00000 -0.00295 -0.00295 0.02942 D5 -0.00928 0.00008 0.00000 0.00872 0.00872 -0.00055 D6 3.13570 0.00014 0.00000 0.00790 0.00791 -3.13958 D7 -3.10471 -0.00087 0.00000 0.00429 0.00429 -3.10042 D8 0.04026 -0.00080 0.00000 0.00348 0.00348 0.04374 D9 2.06674 0.00048 0.00000 0.02423 0.02423 2.09097 D10 -2.17551 -0.00051 0.00000 0.02842 0.02842 -2.14709 D11 -1.11917 0.00143 0.00000 0.02854 0.02854 -1.09063 D12 0.92176 0.00044 0.00000 0.03273 0.03273 0.95449 D13 0.01250 -0.00042 0.00000 0.00523 0.00523 0.01773 D14 -3.13831 -0.00024 0.00000 0.00528 0.00527 -3.13303 D15 3.07149 0.00078 0.00000 0.00206 0.00207 3.07355 D16 -0.07932 0.00097 0.00000 0.00211 0.00211 -0.07721 D17 -0.00747 0.00105 0.00000 -0.01850 -0.01851 -0.02598 D18 2.13138 0.00037 0.00000 -0.02135 -0.02135 2.11003 D19 -2.14493 0.00106 0.00000 -0.01947 -0.01947 -2.16440 D20 -3.07018 -0.00014 0.00000 -0.01535 -0.01535 -3.08553 D21 -0.93133 -0.00083 0.00000 -0.01820 -0.01819 -0.94952 D22 1.07555 -0.00014 0.00000 -0.01632 -0.01632 1.05923 D23 -0.01426 0.00028 0.00000 0.00090 0.00090 -0.01336 D24 3.13354 0.00019 0.00000 0.00147 0.00147 3.13502 D25 3.13653 0.00010 0.00000 0.00086 0.00085 3.13738 D26 0.00115 0.00000 0.00000 0.00143 0.00143 0.00258 D27 0.00424 0.00004 0.00000 -0.00225 -0.00225 0.00199 D28 -3.13115 -0.00016 0.00000 -0.00186 -0.00186 -3.13302 D29 3.13960 0.00014 0.00000 -0.00283 -0.00283 3.13677 D30 0.00421 -0.00006 0.00000 -0.00244 -0.00244 0.00176 D31 0.00759 -0.00022 0.00000 -0.00262 -0.00262 0.00497 D32 -3.13738 -0.00029 0.00000 -0.00180 -0.00180 -3.13918 D33 -3.14018 -0.00002 0.00000 -0.00301 -0.00301 3.14000 D34 -0.00196 -0.00009 0.00000 -0.00219 -0.00219 -0.00415 D35 1.97789 0.00021 0.00000 0.02769 0.02769 2.00558 D36 -0.14940 0.00072 0.00000 0.03144 0.03144 -0.11796 D37 -2.17230 -0.00019 0.00000 0.02881 0.02881 -2.14349 D38 -2.00230 -0.00019 0.00000 0.02880 0.02880 -1.97350 D39 2.15358 0.00032 0.00000 0.03256 0.03255 2.18614 D40 0.13069 -0.00059 0.00000 0.02992 0.02992 0.16061 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.067921 0.001800 NO RMS Displacement 0.020230 0.001200 NO Predicted change in Energy=-1.866626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762739 0.710560 -0.003240 2 6 0 0.715023 -0.706809 -0.014976 3 6 0 1.895470 -1.447892 -0.034437 4 6 0 3.127581 -0.779540 -0.020617 5 6 0 3.175380 0.615954 -0.003746 6 6 0 1.992223 1.367665 0.002002 7 1 0 1.862845 -2.535654 -0.051524 8 1 0 4.052046 -1.355715 -0.029528 9 1 0 4.137232 1.127461 -0.001174 10 1 0 2.034098 2.455300 0.012897 11 16 0 -1.760480 0.083670 -0.132640 12 8 0 -2.438368 0.136336 -1.409266 13 8 0 -2.549100 0.086637 1.080092 14 6 0 -0.648802 -1.298959 -0.110519 15 1 0 -0.750541 -1.942332 -1.010416 16 1 0 -0.859057 -1.998148 0.726531 17 6 0 -0.558312 1.396617 -0.048583 18 1 0 -0.719785 2.034317 0.845811 19 1 0 -0.636286 2.090940 -0.909000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418221 0.000000 3 C 2.437820 1.393929 0.000000 4 C 2.795206 2.413660 1.401778 0.000000 5 C 2.414496 2.793419 2.428698 1.396414 0.000000 6 C 1.394075 2.436180 2.817455 2.428999 1.401771 7 H 3.427896 2.159514 1.088385 2.164359 3.414332 8 H 3.884549 3.399560 2.158550 1.089354 2.157936 9 H 3.400149 3.882815 3.414535 2.157875 1.089405 10 H 2.158873 3.426321 3.905940 3.414823 2.164716 11 S 2.603146 2.601311 3.965009 4.964959 4.966151 12 O 3.543125 3.549481 4.814778 5.809214 5.806866 13 O 3.539938 3.533161 4.832303 5.846924 5.850176 14 C 2.458073 1.489895 2.549763 3.812997 4.278161 15 H 3.215938 2.159929 2.863281 4.167927 4.792815 16 H 3.240353 2.166822 2.910202 4.235153 4.862461 17 C 1.489264 2.459047 3.756658 4.280450 3.814696 18 H 2.161272 3.211449 4.442991 4.844658 4.231526 19 H 2.164052 3.233066 4.438241 4.816178 4.186152 6 7 8 9 10 6 C 0.000000 7 H 3.905829 0.000000 8 H 3.414771 2.487034 0.000000 9 H 2.158418 4.312051 2.484799 0.000000 10 H 1.088495 4.994306 4.312511 2.487273 0.000000 11 S 3.968571 4.471680 5.988983 5.990809 4.477123 12 O 4.810197 5.242463 6.801130 6.797321 5.234797 13 O 4.840137 5.255684 6.847390 6.852699 5.268318 14 C 3.754805 2.800226 4.701888 5.367084 4.616020 15 H 4.416314 2.846276 4.936709 5.859396 5.304767 16 H 4.470285 2.881499 5.010317 5.938172 5.358435 17 C 2.551202 4.617874 5.369459 4.703491 2.800925 18 H 2.917435 5.325394 5.918522 5.013021 2.907721 19 H 2.874389 5.327879 5.885011 4.953677 2.848439 11 12 13 14 15 11 S 0.000000 12 O 1.446403 0.000000 13 O 1.446598 2.492315 0.000000 14 C 1.774254 2.636164 2.636012 0.000000 15 H 2.427993 2.707158 3.423704 1.110898 0.000000 16 H 2.425841 3.407620 2.706950 1.110732 1.741228 17 C 1.782162 2.640905 2.636890 2.697805 3.480036 18 H 2.417734 3.411926 2.682301 3.468477 4.388652 19 H 2.428103 2.705226 3.410656 3.482692 4.036165 16 17 18 19 16 H 0.000000 17 C 3.495093 0.000000 18 H 4.036632 1.110260 0.000000 19 H 4.409675 1.108369 1.757709 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697307 0.710903 0.042130 2 6 0 0.697342 -0.707284 0.052000 3 6 0 1.901282 -1.408638 0.011164 4 6 0 3.109973 -0.699274 -0.018001 5 6 0 3.110900 0.697133 -0.022429 6 6 0 1.903527 1.408808 0.004622 7 1 0 1.905085 -2.497016 0.010554 8 1 0 4.052863 -1.244243 -0.043716 9 1 0 4.054597 1.240537 -0.053263 10 1 0 1.908804 2.497275 -0.001207 11 16 0 -1.805775 -0.002017 -0.009822 12 8 0 -2.518792 0.008470 -1.268225 13 8 0 -2.561489 -0.006983 1.223677 14 6 0 -0.647698 -1.346151 0.001960 15 1 0 -0.751494 -2.006204 -0.885537 16 1 0 -0.811795 -2.039156 0.854335 17 6 0 -0.646968 1.351573 0.022792 18 1 0 -0.806093 1.997059 0.912007 19 1 0 -0.771290 2.029709 -0.845054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268635 0.6767287 0.6008405 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 341.0366174211 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001745 -0.001391 0.000051 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101296059091 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316329 0.000759928 -0.001726150 2 6 0.000595780 -0.000596347 -0.005620705 3 6 -0.000085390 0.000077753 0.002544962 4 6 0.000042779 0.000271849 0.000060176 5 6 0.000038470 -0.000226196 0.000076439 6 6 -0.000357384 0.000059761 0.001459088 7 1 -0.000025555 0.000011840 -0.000284347 8 1 0.000008798 -0.000013039 -0.000011326 9 1 0.000002114 0.000009110 0.000099755 10 1 0.000035333 -0.000002185 -0.000249076 11 16 -0.000619151 0.002022903 -0.000339888 12 8 -0.000186106 -0.000209474 0.000050644 13 8 -0.000303515 -0.000266303 -0.000115015 14 6 -0.000122222 -0.002963976 0.002174275 15 1 0.000099775 0.000579214 -0.000327564 16 1 0.000374484 0.000613141 0.000433869 17 6 -0.001971786 -0.001563953 0.002176500 18 1 0.000701192 0.000989717 -0.000451142 19 1 0.000456056 0.000446257 0.000049505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005620705 RMS 0.001179687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001905387 RMS 0.000487506 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -1.30676 0.00297 0.00895 0.01253 0.01375 Eigenvalues --- 0.02071 0.02174 0.02722 0.03102 0.03255 Eigenvalues --- 0.03432 0.04144 0.04949 0.07704 0.08500 Eigenvalues --- 0.08800 0.09175 0.09773 0.10914 0.11080 Eigenvalues --- 0.11144 0.12001 0.12519 0.14185 0.15313 Eigenvalues --- 0.15432 0.15801 0.16585 0.21443 0.24946 Eigenvalues --- 0.25403 0.26177 0.26330 0.26480 0.26775 Eigenvalues --- 0.27693 0.28190 0.28597 0.33622 0.37550 Eigenvalues --- 0.41003 0.45458 0.47622 0.49758 0.52583 Eigenvalues --- 0.52767 0.53333 0.53782 0.68226 0.79177 Eigenvalues --- 7.12749 Eigenvectors required to have negative eigenvalues: D11 D10 D3 D16 R15 1 0.34990 -0.27291 0.24914 0.22335 0.21705 D15 A28 D2 A29 D22 1 0.20537 -0.20257 -0.20050 -0.19861 -0.19645 RFO step: Lambda0=1.356804048D-05 Lambda=-1.82997616D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861841 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68005 0.00070 0.00000 -0.00026 -0.00026 2.67979 R2 2.63442 -0.00025 0.00000 -0.00013 -0.00013 2.63429 R3 2.81430 0.00061 0.00000 -0.00004 -0.00004 2.81426 R4 2.63414 -0.00013 0.00000 0.00016 0.00016 2.63430 R5 2.81549 0.00066 0.00000 -0.00002 -0.00002 2.81547 R6 2.64898 0.00010 0.00000 -0.00001 -0.00001 2.64897 R7 2.05675 -0.00001 0.00000 0.00004 0.00004 2.05679 R8 2.63884 -0.00021 0.00000 0.00004 0.00004 2.63888 R9 2.05858 0.00001 0.00000 -0.00001 -0.00001 2.05857 R10 2.64896 0.00001 0.00000 -0.00004 -0.00004 2.64892 R11 2.05868 0.00001 0.00000 -0.00001 -0.00001 2.05867 R12 2.05696 0.00000 0.00000 0.00003 0.00003 2.05699 R13 2.73331 0.00003 0.00000 -0.00013 -0.00013 2.73318 R14 2.73367 0.00007 0.00000 -0.00005 -0.00005 2.73363 R15 3.35285 0.00191 0.00000 0.00023 0.00023 3.35308 R16 2.09929 -0.00008 0.00000 -0.00022 -0.00022 2.09907 R17 2.09898 -0.00013 0.00000 0.00038 0.00038 2.09936 R18 2.09809 0.00010 0.00000 -0.00054 -0.00054 2.09754 R19 2.09451 0.00021 0.00000 0.00012 0.00012 2.09463 A1 2.09529 0.00012 0.00000 0.00034 0.00034 2.09564 A2 2.01562 0.00014 0.00000 -0.00098 -0.00098 2.01464 A3 2.17159 -0.00023 0.00000 0.00057 0.00057 2.17215 A4 2.09781 -0.00030 0.00000 -0.00042 -0.00042 2.09739 A5 2.01367 0.00032 0.00000 0.00070 0.00070 2.01436 A6 2.16880 0.00007 0.00000 -0.00016 -0.00016 2.16864 A7 2.08372 0.00010 0.00000 0.00026 0.00026 2.08398 A8 2.10155 -0.00007 0.00000 -0.00001 -0.00001 2.10153 A9 2.09788 -0.00002 0.00000 -0.00023 -0.00023 2.09766 A10 2.10213 0.00009 0.00000 -0.00005 -0.00005 2.10208 A11 2.08709 -0.00005 0.00000 -0.00004 -0.00004 2.08705 A12 2.09395 -0.00004 0.00000 0.00008 0.00008 2.09404 A13 2.10257 0.00002 0.00000 -0.00014 -0.00014 2.10243 A14 2.09378 0.00000 0.00000 0.00011 0.00011 2.09389 A15 2.08681 -0.00002 0.00000 0.00003 0.00003 2.08684 A16 2.08473 -0.00001 0.00000 0.00002 0.00002 2.08475 A17 2.10012 0.00004 0.00000 -0.00001 -0.00001 2.10011 A18 2.09833 -0.00003 0.00000 -0.00002 -0.00002 2.09831 A19 2.07643 -0.00013 0.00000 0.00021 0.00021 2.07664 A20 1.91031 -0.00025 0.00000 0.00023 0.00023 1.91054 A21 1.90998 -0.00019 0.00000 0.00008 0.00008 1.91007 A22 1.83861 0.00050 0.00000 0.00024 0.00024 1.83885 A23 1.94546 -0.00023 0.00000 0.00063 0.00063 1.94609 A24 1.95534 -0.00045 0.00000 -0.00104 -0.00104 1.95430 A25 1.96474 -0.00053 0.00000 0.00206 0.00206 1.96680 A26 1.96203 0.00009 0.00000 -0.00116 -0.00116 1.96087 A27 1.80140 0.00057 0.00000 -0.00072 -0.00072 1.80068 A28 1.94881 -0.00063 0.00000 0.00146 0.00146 1.95027 A29 1.95478 -0.00083 0.00000 -0.00098 -0.00098 1.95380 A30 1.82897 -0.00039 0.00000 -0.00027 -0.00027 1.82870 D1 -0.01089 0.00038 0.00000 0.00026 0.00026 -0.01063 D2 -3.07405 -0.00085 0.00000 -0.00137 -0.00137 -3.07541 D3 3.09257 0.00121 0.00000 -0.00156 -0.00155 3.09102 D4 0.02942 -0.00002 0.00000 -0.00318 -0.00318 0.02624 D5 -0.00055 -0.00002 0.00000 0.00093 0.00093 0.00038 D6 -3.13958 0.00007 0.00000 0.00224 0.00224 -3.13734 D7 -3.10042 -0.00094 0.00000 0.00296 0.00296 -3.09746 D8 0.04374 -0.00085 0.00000 0.00426 0.00426 0.04800 D9 2.09097 0.00065 0.00000 -0.00602 -0.00602 2.08495 D10 -2.14709 -0.00080 0.00000 -0.00605 -0.00605 -2.15314 D11 -1.09063 0.00153 0.00000 -0.00793 -0.00793 -1.09857 D12 0.95449 0.00008 0.00000 -0.00796 -0.00796 0.94653 D13 0.01773 -0.00051 0.00000 -0.00140 -0.00140 0.01633 D14 -3.13303 -0.00035 0.00000 0.00117 0.00117 -3.13186 D15 3.07355 0.00084 0.00000 0.00041 0.00041 3.07397 D16 -0.07721 0.00100 0.00000 0.00299 0.00299 -0.07422 D17 -0.02598 0.00104 0.00000 0.01095 0.01095 -0.01503 D18 2.11003 0.00058 0.00000 0.01397 0.01397 2.12401 D19 -2.16440 0.00086 0.00000 0.01282 0.01282 -2.15158 D20 -3.08553 -0.00022 0.00000 0.00926 0.00926 -3.07627 D21 -0.94952 -0.00069 0.00000 0.01228 0.01228 -0.93724 D22 1.05923 -0.00040 0.00000 0.01113 0.01113 1.07036 D23 -0.01336 0.00029 0.00000 0.00136 0.00136 -0.01200 D24 3.13502 0.00016 0.00000 0.00164 0.00164 3.13666 D25 3.13738 0.00013 0.00000 -0.00121 -0.00121 3.13618 D26 0.00258 0.00001 0.00000 -0.00093 -0.00093 0.00165 D27 0.00199 0.00006 0.00000 -0.00017 -0.00017 0.00181 D28 -3.13302 -0.00017 0.00000 0.00055 0.00055 -3.13247 D29 3.13677 0.00019 0.00000 -0.00045 -0.00045 3.13632 D30 0.00176 -0.00004 0.00000 0.00027 0.00027 0.00203 D31 0.00497 -0.00019 0.00000 -0.00098 -0.00098 0.00399 D32 -3.13918 -0.00028 0.00000 -0.00228 -0.00228 -3.14146 D33 3.14000 0.00003 0.00000 -0.00170 -0.00170 3.13830 D34 -0.00415 -0.00006 0.00000 -0.00300 -0.00300 -0.00715 D35 2.00558 0.00017 0.00000 -0.01252 -0.01252 1.99306 D36 -0.11796 0.00044 0.00000 -0.01465 -0.01465 -0.13261 D37 -2.14349 0.00000 0.00000 -0.01432 -0.01432 -2.15781 D38 -1.97350 -0.00035 0.00000 -0.01199 -0.01199 -1.98549 D39 2.18614 -0.00009 0.00000 -0.01412 -0.01412 2.17202 D40 0.16061 -0.00052 0.00000 -0.01379 -0.01379 0.14682 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.028505 0.001800 NO RMS Displacement 0.008618 0.001200 NO Predicted change in Energy=-2.385731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763162 0.710789 0.000149 2 6 0 0.714867 -0.706409 -0.013264 3 6 0 1.895360 -1.447482 -0.036028 4 6 0 3.127644 -0.779399 -0.025566 5 6 0 3.175723 0.616087 -0.007095 6 6 0 1.992625 1.367797 0.003427 7 1 0 1.862699 -2.535224 -0.055515 8 1 0 4.051928 -1.355778 -0.038621 9 1 0 4.137596 1.127553 -0.007672 10 1 0 2.034581 2.455407 0.017700 11 16 0 -1.760645 0.083756 -0.139658 12 8 0 -2.425250 0.135449 -1.423213 13 8 0 -2.561480 0.088305 1.065007 14 6 0 -0.649101 -1.298866 -0.104595 15 1 0 -0.750133 -1.952586 -0.996937 16 1 0 -0.859911 -1.989065 0.740009 17 6 0 -0.558280 1.396136 -0.043801 18 1 0 -0.723714 2.028155 0.853540 19 1 0 -0.633767 2.095782 -0.900199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418084 0.000000 3 C 2.437481 1.394013 0.000000 4 C 2.795013 2.413912 1.401773 0.000000 5 C 2.414430 2.793715 2.428679 1.396436 0.000000 6 C 1.394005 2.436242 2.817235 2.428901 1.401749 7 H 3.427635 2.159599 1.088407 2.164233 3.414256 8 H 3.884351 3.399750 2.158518 1.089350 2.158004 9 H 3.400082 3.883107 3.414561 2.157960 1.089402 10 H 2.158821 3.426322 3.905741 3.414767 2.164699 11 S 2.604289 2.601633 3.965073 4.965222 4.966758 12 O 3.538778 3.543588 4.805999 5.798707 5.797181 13 O 3.546076 3.539589 4.840903 5.857337 5.860330 14 C 2.458489 1.489884 2.549719 3.813121 4.278531 15 H 3.221460 2.160277 2.859565 4.166183 4.794811 16 H 3.235888 2.166230 2.913257 4.236744 4.861206 17 C 1.489242 2.458156 3.755871 4.280108 3.814788 18 H 2.162067 3.209160 4.441952 4.846458 4.235592 19 H 2.163387 3.233843 4.438242 4.814547 4.183223 6 7 8 9 10 6 C 0.000000 7 H 3.905628 0.000000 8 H 3.414727 2.486786 0.000000 9 H 2.158411 4.312005 2.485001 0.000000 10 H 1.088513 4.994127 4.312539 2.487270 0.000000 11 S 3.969417 4.471550 5.989029 5.991342 4.478083 12 O 4.803291 5.233507 6.789307 6.786676 5.229582 13 O 4.848085 5.264203 6.858610 6.863549 5.274827 14 C 3.755193 2.800023 4.701836 5.367436 4.616456 15 H 4.421356 2.837716 4.932984 5.861381 5.311734 16 H 4.466323 2.888556 5.013330 5.936953 5.352863 17 C 2.551500 4.617019 5.369085 4.703689 2.801565 18 H 2.921860 5.323565 5.920618 5.018476 2.913651 19 H 2.871313 5.328419 5.883139 4.949745 2.844635 11 12 13 14 15 11 S 0.000000 12 O 1.446336 0.000000 13 O 1.446574 2.492393 0.000000 14 C 1.774374 2.636421 2.636173 0.000000 15 H 2.429558 2.710649 3.420209 1.110780 0.000000 16 H 2.425226 3.412238 2.704889 1.110933 1.740794 17 C 1.782473 2.641531 2.636795 2.697216 3.487006 18 H 2.417096 3.414845 2.680508 3.463042 4.389905 19 H 2.428275 2.706632 3.407063 3.486668 4.051195 16 17 18 19 16 H 0.000000 17 C 3.487824 0.000000 18 H 4.021131 1.109972 0.000000 19 H 4.407651 1.108432 1.757346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697919 0.711097 0.047393 2 6 0 0.697223 -0.706955 0.056940 3 6 0 1.901034 -1.408482 0.012551 4 6 0 3.109848 -0.699557 -0.021556 5 6 0 3.111200 0.696873 -0.025710 6 6 0 1.904092 1.408745 0.006353 7 1 0 1.904651 -2.496881 0.010569 8 1 0 4.052389 -1.244898 -0.051603 9 1 0 4.054852 1.240084 -0.060919 10 1 0 1.909622 2.497238 0.002867 11 16 0 -1.806123 -0.002009 -0.012373 12 8 0 -2.506978 0.006703 -1.277527 13 8 0 -2.573382 -0.004710 1.213956 14 6 0 -0.647920 -1.346010 0.012740 15 1 0 -0.751175 -2.017085 -0.866367 16 1 0 -0.812076 -2.029109 0.873320 17 6 0 -0.646649 1.351152 0.029883 18 1 0 -0.808737 1.991729 0.921751 19 1 0 -0.769163 2.033945 -0.834642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269215 0.6766129 0.6007887 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 341.0302545047 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000427 0.000607 0.000045 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101297066601 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026834 0.000725460 -0.001741771 2 6 0.000744469 -0.000734506 -0.005433609 3 6 -0.000090177 0.000037916 0.002332680 4 6 0.000016079 0.000278916 0.000066582 5 6 0.000032079 -0.000242984 0.000060255 6 6 -0.000317825 0.000125491 0.001565235 7 1 -0.000034703 0.000018547 -0.000205182 8 1 0.000010043 -0.000006684 0.000007341 9 1 0.000001967 0.000001917 0.000138209 10 1 0.000031756 -0.000005410 -0.000333309 11 16 -0.000260106 0.001990632 -0.000451885 12 8 -0.000217640 -0.000184348 0.000087858 13 8 -0.000323466 -0.000292868 -0.000086329 14 6 -0.000142724 -0.003029666 0.002320729 15 1 0.000046112 0.000697427 -0.000388728 16 1 0.000380621 0.000600782 0.000393329 17 6 -0.002120818 -0.001478449 0.001936516 18 1 0.000794194 0.001044994 -0.000322195 19 1 0.000423304 0.000452833 0.000054275 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433609 RMS 0.001159441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001690092 RMS 0.000475995 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -1.25372 0.00198 0.00766 0.01270 0.01404 Eigenvalues --- 0.02062 0.02229 0.02740 0.03102 0.03257 Eigenvalues --- 0.03456 0.04239 0.04914 0.07689 0.08495 Eigenvalues --- 0.08804 0.09212 0.09780 0.10914 0.11081 Eigenvalues --- 0.11144 0.11946 0.12654 0.14172 0.15338 Eigenvalues --- 0.15409 0.15802 0.16577 0.21446 0.24921 Eigenvalues --- 0.25396 0.26167 0.26330 0.26479 0.26717 Eigenvalues --- 0.27658 0.28190 0.28449 0.33415 0.37527 Eigenvalues --- 0.41004 0.45425 0.47160 0.49670 0.52586 Eigenvalues --- 0.52758 0.53315 0.53757 0.68230 0.79379 Eigenvalues --- 7.12119 Eigenvectors required to have negative eigenvalues: D11 D10 D16 D3 R15 1 0.35681 -0.25351 0.23712 0.23652 0.21936 D2 D15 A29 D9 A28 1 -0.21502 0.20981 -0.20631 0.19491 -0.19275 RFO step: Lambda0=1.337709196D-05 Lambda=-9.02152984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246291 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67979 0.00082 0.00000 -0.00030 -0.00030 2.67949 R2 2.63429 -0.00020 0.00000 0.00016 0.00016 2.63445 R3 2.81426 0.00076 0.00000 -0.00018 -0.00018 2.81408 R4 2.63430 -0.00019 0.00000 0.00017 0.00017 2.63447 R5 2.81547 0.00045 0.00000 -0.00004 -0.00004 2.81543 R6 2.64897 0.00008 0.00000 -0.00009 -0.00009 2.64887 R7 2.05679 -0.00001 0.00000 0.00002 0.00002 2.05681 R8 2.63888 -0.00018 0.00000 0.00014 0.00014 2.63902 R9 2.05857 0.00001 0.00000 -0.00001 -0.00001 2.05856 R10 2.64892 0.00005 0.00000 -0.00009 -0.00009 2.64883 R11 2.05867 0.00000 0.00000 -0.00001 -0.00001 2.05867 R12 2.05699 -0.00001 0.00000 0.00000 0.00000 2.05699 R13 2.73318 0.00002 0.00000 -0.00016 -0.00016 2.73302 R14 2.73363 0.00011 0.00000 -0.00020 -0.00020 2.73343 R15 3.35308 0.00169 0.00000 0.00110 0.00110 3.35418 R16 2.09907 -0.00010 0.00000 -0.00003 -0.00003 2.09904 R17 2.09936 -0.00015 0.00000 -0.00043 -0.00043 2.09893 R18 2.09754 0.00022 0.00000 -0.00022 -0.00022 2.09732 R19 2.09463 0.00022 0.00000 -0.00021 -0.00021 2.09442 A1 2.09564 -0.00002 0.00000 0.00006 0.00006 2.09570 A2 2.01464 0.00038 0.00000 0.00039 0.00039 2.01503 A3 2.17215 -0.00033 0.00000 -0.00041 -0.00041 2.17175 A4 2.09739 -0.00014 0.00000 -0.00006 -0.00006 2.09733 A5 2.01436 -0.00005 0.00000 0.00027 0.00027 2.01463 A6 2.16864 0.00027 0.00000 -0.00038 -0.00039 2.16826 A7 2.08398 0.00001 0.00000 0.00006 0.00006 2.08404 A8 2.10153 -0.00004 0.00000 -0.00009 -0.00009 2.10144 A9 2.09766 0.00003 0.00000 0.00003 0.00003 2.09769 A10 2.10208 0.00010 0.00000 -0.00005 -0.00005 2.10203 A11 2.08705 -0.00005 0.00000 0.00006 0.00006 2.08711 A12 2.09404 -0.00005 0.00000 -0.00002 -0.00002 2.09402 A13 2.10243 0.00007 0.00000 -0.00003 -0.00003 2.10240 A14 2.09389 -0.00003 0.00000 -0.00003 -0.00003 2.09386 A15 2.08684 -0.00004 0.00000 0.00006 0.00006 2.08690 A16 2.08475 -0.00002 0.00000 0.00000 0.00000 2.08475 A17 2.10011 0.00004 0.00000 -0.00009 -0.00009 2.10002 A18 2.09831 -0.00003 0.00000 0.00010 0.00010 2.09841 A19 2.07664 -0.00016 0.00000 0.00050 0.00050 2.07714 A20 1.91054 -0.00014 0.00000 -0.00027 -0.00027 1.91027 A21 1.91007 -0.00027 0.00000 0.00028 0.00028 1.91034 A22 1.83885 -0.00002 0.00000 -0.00067 -0.00067 1.83818 A23 1.94609 -0.00006 0.00000 -0.00124 -0.00125 1.94484 A24 1.95430 -0.00028 0.00000 0.00043 0.00043 1.95473 A25 1.96680 -0.00044 0.00000 -0.00160 -0.00160 1.96520 A26 1.96087 0.00025 0.00000 0.00027 0.00027 1.96114 A27 1.80068 0.00054 0.00000 0.00279 0.00279 1.80347 A28 1.95027 -0.00085 0.00000 0.00023 0.00023 1.95050 A29 1.95380 -0.00074 0.00000 0.00059 0.00059 1.95440 A30 1.82870 -0.00035 0.00000 0.00096 0.00096 1.82966 D1 -0.01063 0.00034 0.00000 -0.00058 -0.00058 -0.01121 D2 -3.07541 -0.00085 0.00000 0.00184 0.00184 -3.07358 D3 3.09102 0.00116 0.00000 0.00066 0.00066 3.09167 D4 0.02624 -0.00003 0.00000 0.00307 0.00307 0.02931 D5 0.00038 -0.00003 0.00000 -0.00054 -0.00054 -0.00016 D6 -3.13734 0.00004 0.00000 -0.00165 -0.00165 -3.13899 D7 -3.09746 -0.00095 0.00000 -0.00191 -0.00191 -3.09937 D8 0.04800 -0.00088 0.00000 -0.00302 -0.00302 0.04498 D9 2.08495 0.00069 0.00000 -0.00037 -0.00037 2.08458 D10 -2.15314 -0.00080 0.00000 0.00138 0.00138 -2.15176 D11 -1.09857 0.00156 0.00000 0.00094 0.00094 -1.09763 D12 0.94653 0.00007 0.00000 0.00270 0.00270 0.94922 D13 0.01633 -0.00045 0.00000 0.00134 0.00134 0.01767 D14 -3.13186 -0.00036 0.00000 0.00034 0.00034 -3.13153 D15 3.07397 0.00084 0.00000 -0.00127 -0.00127 3.07270 D16 -0.07422 0.00092 0.00000 -0.00227 -0.00227 -0.07650 D17 -0.01503 0.00099 0.00000 -0.00404 -0.00404 -0.01907 D18 2.12401 0.00040 0.00000 -0.00714 -0.00714 2.11686 D19 -2.15158 0.00086 0.00000 -0.00418 -0.00418 -2.15576 D20 -3.07627 -0.00024 0.00000 -0.00153 -0.00153 -3.07780 D21 -0.93724 -0.00083 0.00000 -0.00463 -0.00463 -0.94187 D22 1.07036 -0.00036 0.00000 -0.00167 -0.00167 1.06869 D23 -0.01200 0.00025 0.00000 -0.00099 -0.00099 -0.01299 D24 3.13666 0.00012 0.00000 -0.00100 -0.00100 3.13566 D25 3.13618 0.00016 0.00000 0.00001 0.00001 3.13618 D26 0.00165 0.00003 0.00000 0.00000 0.00000 0.00165 D27 0.00181 0.00006 0.00000 -0.00012 -0.00012 0.00169 D28 -3.13247 -0.00017 0.00000 -0.00108 -0.00108 -3.13355 D29 3.13632 0.00019 0.00000 -0.00012 -0.00012 3.13620 D30 0.00203 -0.00003 0.00000 -0.00108 -0.00108 0.00096 D31 0.00399 -0.00017 0.00000 0.00089 0.00089 0.00488 D32 -3.14146 -0.00024 0.00000 0.00200 0.00200 -3.13946 D33 3.13830 0.00006 0.00000 0.00184 0.00184 3.14015 D34 -0.00715 -0.00001 0.00000 0.00296 0.00296 -0.00420 D35 1.99306 0.00017 0.00000 0.00273 0.00273 1.99579 D36 -0.13261 0.00051 0.00000 0.00564 0.00564 -0.12697 D37 -2.15781 -0.00004 0.00000 0.00297 0.00297 -2.15484 D38 -1.98549 -0.00037 0.00000 0.00340 0.00340 -1.98209 D39 2.17202 -0.00003 0.00000 0.00631 0.00631 2.17833 D40 0.14682 -0.00058 0.00000 0.00364 0.00365 0.15046 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.009544 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy= 2.178844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762966 0.710500 -0.000649 2 6 0 0.714707 -0.706552 -0.012538 3 6 0 1.895329 -1.447598 -0.035023 4 6 0 3.127563 -0.779533 -0.024161 5 6 0 3.175570 0.616041 -0.006768 6 6 0 1.992450 1.367651 0.002107 7 1 0 1.862648 -2.535366 -0.053659 8 1 0 4.051885 -1.355865 -0.036048 9 1 0 4.137441 1.127504 -0.006002 10 1 0 2.034211 2.455301 0.013664 11 16 0 -1.760584 0.083855 -0.137811 12 8 0 -2.427204 0.136480 -1.420188 13 8 0 -2.558795 0.088364 1.068468 14 6 0 -0.648896 -1.299474 -0.105896 15 1 0 -0.748911 -1.948173 -1.001988 16 1 0 -0.860010 -1.991979 0.736444 17 6 0 -0.558193 1.396238 -0.043861 18 1 0 -0.722791 2.028941 0.853005 19 1 0 -0.635480 2.094074 -0.901429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417923 0.000000 3 C 2.437379 1.394103 0.000000 4 C 2.795008 2.413987 1.401723 0.000000 5 C 2.414460 2.793766 2.428666 1.396508 0.000000 6 C 1.394090 2.436218 2.817169 2.428903 1.401702 7 H 3.427500 2.159634 1.088418 2.164215 3.414283 8 H 3.884341 3.399840 2.158506 1.089345 2.158055 9 H 3.400147 3.883157 3.414536 2.158003 1.089399 10 H 2.158842 3.426235 3.905672 3.414820 2.164715 11 S 2.603805 2.601442 3.965049 4.965111 4.966488 12 O 3.538612 3.544544 4.807524 5.800294 5.798174 13 O 3.544596 3.537835 4.839018 5.855061 5.858115 14 C 2.458541 1.489861 2.549519 3.812959 4.278500 15 H 3.218228 2.159355 2.859651 4.165203 4.792412 16 H 3.237399 2.166341 2.912629 4.236659 4.862102 17 C 1.489149 2.458247 3.755962 4.280089 3.814586 18 H 2.162056 3.209126 4.441787 4.845841 4.234704 19 H 2.163638 3.233672 4.438366 4.815361 4.184388 6 7 8 9 10 6 C 0.000000 7 H 3.905573 0.000000 8 H 3.414714 2.486823 0.000000 9 H 2.158407 4.312026 2.485025 0.000000 10 H 1.088512 4.994068 4.312594 2.487369 0.000000 11 S 3.969002 4.471600 5.988985 5.991099 4.477406 12 O 4.803338 5.235360 6.791284 6.787976 5.228488 13 O 4.846394 5.262345 6.856153 6.861040 5.273586 14 C 3.755254 2.799644 4.701638 5.367422 4.616458 15 H 4.417914 2.839782 4.932698 5.859028 5.307344 16 H 4.467986 2.886589 5.012793 5.937754 5.355112 17 C 2.551217 4.617150 5.369073 4.703469 2.800978 18 H 2.921279 5.323479 5.919870 5.017204 2.913304 19 H 2.872296 5.328326 5.884076 4.951446 2.845194 11 12 13 14 15 11 S 0.000000 12 O 1.446251 0.000000 13 O 1.446468 2.492597 0.000000 14 C 1.774956 2.636610 2.636842 0.000000 15 H 2.428872 2.708752 3.421980 1.110763 0.000000 16 H 2.425787 3.411377 2.706277 1.110706 1.742529 17 C 1.782392 2.640922 2.636327 2.697951 3.484174 18 H 2.417041 3.413772 2.680144 3.464577 4.388521 19 H 2.426922 2.703990 3.406246 3.485573 4.045088 16 17 18 19 16 H 0.000000 17 C 3.489984 0.000000 18 H 4.024949 1.109854 0.000000 19 H 4.407819 1.108319 1.757813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697527 0.710831 0.046351 2 6 0 0.697123 -0.707055 0.056607 3 6 0 1.901190 -1.408333 0.012379 4 6 0 3.109861 -0.699213 -0.020632 5 6 0 3.110893 0.697287 -0.025063 6 6 0 1.903603 1.408826 0.005475 7 1 0 1.904981 -2.496743 0.010625 8 1 0 4.052563 -1.244324 -0.049600 9 1 0 4.054503 1.240684 -0.058393 10 1 0 1.908695 2.497312 -0.000097 11 16 0 -1.806073 -0.002194 -0.011792 12 8 0 -2.508641 0.008016 -1.275887 13 8 0 -2.570958 -0.005644 1.215893 14 6 0 -0.647584 -1.346778 0.009690 15 1 0 -0.749781 -2.012374 -0.873675 16 1 0 -0.812125 -2.032747 0.867619 17 6 0 -0.646847 1.351099 0.029609 18 1 0 -0.808450 1.991843 0.921297 19 1 0 -0.771028 2.032480 -0.835647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267062 0.6767173 0.6008694 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 341.0391008672 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000103 -0.000049 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101290963381 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001145612 0.000876759 -0.001612383 2 6 0.000851028 -0.000836649 -0.005605456 3 6 -0.000092623 0.000046254 0.002439952 4 6 0.000007495 0.000305161 0.000068404 5 6 0.000028063 -0.000262114 0.000115114 6 6 -0.000316115 0.000099183 0.001488224 7 1 -0.000035695 0.000022073 -0.000226082 8 1 0.000011004 -0.000005696 0.000001989 9 1 0.000001514 0.000002418 0.000083259 10 1 0.000035642 -0.000007987 -0.000266229 11 16 -0.000178175 0.001841999 -0.000305756 12 8 -0.000284824 -0.000221847 0.000024267 13 8 -0.000392187 -0.000343928 -0.000066557 14 6 -0.000265905 -0.002629104 0.002239026 15 1 0.000007244 0.000535235 -0.000290590 16 1 0.000356679 0.000534581 0.000346822 17 6 -0.002195275 -0.001627112 0.001824532 18 1 0.000806817 0.001090647 -0.000306652 19 1 0.000509701 0.000580127 0.000048115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605456 RMS 0.001156845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001564681 RMS 0.000491512 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.99940 0.00306 0.01240 0.01364 0.01559 Eigenvalues --- 0.01876 0.02291 0.02698 0.03103 0.03225 Eigenvalues --- 0.03426 0.04307 0.04914 0.07417 0.08488 Eigenvalues --- 0.08823 0.09241 0.09773 0.10914 0.10950 Eigenvalues --- 0.11125 0.11196 0.12644 0.14094 0.15252 Eigenvalues --- 0.15386 0.15808 0.16533 0.21117 0.24423 Eigenvalues --- 0.25340 0.25799 0.26299 0.26385 0.26499 Eigenvalues --- 0.27380 0.27955 0.28191 0.32627 0.37511 Eigenvalues --- 0.40989 0.44653 0.46086 0.49490 0.52583 Eigenvalues --- 0.52722 0.53277 0.53707 0.68232 0.79370 Eigenvalues --- 7.11653 Eigenvectors required to have negative eigenvalues: D11 D10 D3 R15 D7 1 0.33745 -0.30794 0.27312 0.24920 -0.22478 D8 A29 D16 D2 D15 1 -0.22336 -0.21643 0.20361 -0.18459 0.18179 RFO step: Lambda0=1.924845761D-05 Lambda=-3.69951047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00923907 RMS(Int)= 0.00004435 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67949 0.00101 0.00000 0.00032 0.00032 2.67981 R2 2.63445 -0.00020 0.00000 -0.00009 -0.00009 2.63436 R3 2.81408 0.00075 0.00000 0.00009 0.00009 2.81417 R4 2.63447 -0.00017 0.00000 -0.00019 -0.00019 2.63429 R5 2.81543 0.00068 0.00000 -0.00031 -0.00031 2.81512 R6 2.64887 0.00006 0.00000 0.00011 0.00011 2.64898 R7 2.05681 -0.00002 0.00000 -0.00005 -0.00005 2.05676 R8 2.63902 -0.00025 0.00000 -0.00013 -0.00013 2.63889 R9 2.05856 0.00001 0.00000 0.00001 0.00001 2.05858 R10 2.64883 0.00001 0.00000 0.00011 0.00011 2.64894 R11 2.05867 0.00000 0.00000 0.00001 0.00001 2.05868 R12 2.05699 -0.00001 0.00000 -0.00001 -0.00001 2.05698 R13 2.73302 0.00010 0.00000 0.00012 0.00012 2.73314 R14 2.73343 0.00016 0.00000 0.00029 0.00029 2.73372 R15 3.35418 0.00154 0.00000 -0.00203 -0.00203 3.35215 R16 2.09904 -0.00008 0.00000 -0.00012 -0.00012 2.09891 R17 2.09893 -0.00014 0.00000 0.00099 0.00099 2.09992 R18 2.09732 0.00025 0.00000 0.00040 0.00040 2.09772 R19 2.09442 0.00029 0.00000 0.00023 0.00023 2.09465 A1 2.09570 -0.00003 0.00000 -0.00020 -0.00020 2.09549 A2 2.01503 0.00051 0.00000 -0.00029 -0.00030 2.01473 A3 2.17175 -0.00045 0.00000 0.00033 0.00032 2.17207 A4 2.09733 -0.00025 0.00000 0.00027 0.00027 2.09761 A5 2.01463 0.00032 0.00000 -0.00048 -0.00049 2.01414 A6 2.16826 0.00002 0.00000 0.00066 0.00065 2.16891 A7 2.08404 0.00009 0.00000 -0.00018 -0.00017 2.08386 A8 2.10144 -0.00008 0.00000 0.00018 0.00018 2.10162 A9 2.09769 -0.00001 0.00000 0.00000 0.00000 2.09769 A10 2.10203 0.00011 0.00000 0.00005 0.00005 2.10209 A11 2.08711 -0.00006 0.00000 -0.00008 -0.00008 2.08703 A12 2.09402 -0.00006 0.00000 0.00003 0.00003 2.09405 A13 2.10240 0.00006 0.00000 0.00010 0.00010 2.10250 A14 2.09386 -0.00003 0.00000 0.00001 0.00001 2.09387 A15 2.08690 -0.00003 0.00000 -0.00012 -0.00012 2.08678 A16 2.08475 0.00002 0.00000 -0.00001 0.00000 2.08474 A17 2.10002 0.00003 0.00000 0.00015 0.00015 2.10017 A18 2.09841 -0.00005 0.00000 -0.00015 -0.00015 2.09826 A19 2.07714 -0.00017 0.00000 -0.00117 -0.00117 2.07597 A20 1.91027 -0.00019 0.00000 0.00101 0.00101 1.91128 A21 1.91034 -0.00032 0.00000 -0.00069 -0.00069 1.90966 A22 1.83818 0.00046 0.00000 0.00115 0.00114 1.83931 A23 1.94484 -0.00016 0.00000 0.00317 0.00316 1.94800 A24 1.95473 -0.00042 0.00000 -0.00135 -0.00135 1.95338 A25 1.96520 -0.00049 0.00000 0.00393 0.00392 1.96911 A26 1.96114 0.00006 0.00000 -0.00068 -0.00068 1.96046 A27 1.80347 0.00050 0.00000 -0.00611 -0.00611 1.79736 A28 1.95050 -0.00087 0.00000 -0.00039 -0.00039 1.95010 A29 1.95440 -0.00086 0.00000 -0.00033 -0.00033 1.95406 A30 1.82966 -0.00038 0.00000 -0.00279 -0.00280 1.82687 D1 -0.01121 0.00033 0.00000 0.00105 0.00105 -0.01016 D2 -3.07358 -0.00090 0.00000 -0.00496 -0.00496 -3.07853 D3 3.09167 0.00112 0.00000 -0.00353 -0.00353 3.08814 D4 0.02931 -0.00012 0.00000 -0.00954 -0.00954 0.01977 D5 -0.00016 -0.00001 0.00000 0.00146 0.00146 0.00130 D6 -3.13899 0.00006 0.00000 0.00394 0.00394 -3.13505 D7 -3.09937 -0.00089 0.00000 0.00649 0.00649 -3.09288 D8 0.04498 -0.00083 0.00000 0.00897 0.00897 0.05395 D9 2.08458 0.00073 0.00000 0.00103 0.00103 2.08561 D10 -2.15176 -0.00089 0.00000 -0.00297 -0.00297 -2.15473 D11 -1.09763 0.00156 0.00000 -0.00379 -0.00379 -1.10142 D12 0.94922 -0.00005 0.00000 -0.00780 -0.00780 0.94143 D13 0.01767 -0.00046 0.00000 -0.00295 -0.00295 0.01472 D14 -3.13153 -0.00037 0.00000 -0.00151 -0.00151 -3.13304 D15 3.07270 0.00090 0.00000 0.00356 0.00356 3.07626 D16 -0.07650 0.00099 0.00000 0.00500 0.00500 -0.07150 D17 -0.01907 0.00092 0.00000 0.01491 0.01490 -0.00417 D18 2.11686 0.00053 0.00000 0.02224 0.02224 2.13911 D19 -2.15576 0.00080 0.00000 0.01578 0.01578 -2.13998 D20 -3.07780 -0.00036 0.00000 0.00865 0.00864 -3.06916 D21 -0.94187 -0.00075 0.00000 0.01598 0.01598 -0.92589 D22 1.06869 -0.00048 0.00000 0.00953 0.00953 1.07822 D23 -0.01299 0.00027 0.00000 0.00236 0.00236 -0.01063 D24 3.13566 0.00013 0.00000 0.00242 0.00242 3.13807 D25 3.13618 0.00018 0.00000 0.00093 0.00093 3.13711 D26 0.00165 0.00004 0.00000 0.00098 0.00098 0.00263 D27 0.00169 0.00005 0.00000 0.00015 0.00015 0.00184 D28 -3.13355 -0.00016 0.00000 0.00252 0.00252 -3.13103 D29 3.13620 0.00019 0.00000 0.00009 0.00009 3.13629 D30 0.00096 -0.00002 0.00000 0.00247 0.00247 0.00343 D31 0.00488 -0.00018 0.00000 -0.00206 -0.00206 0.00282 D32 -3.13946 -0.00025 0.00000 -0.00454 -0.00454 3.13918 D33 3.14015 0.00002 0.00000 -0.00442 -0.00442 3.13573 D34 -0.00420 -0.00004 0.00000 -0.00690 -0.00690 -0.01110 D35 1.99579 0.00026 0.00000 -0.01278 -0.01278 1.98302 D36 -0.12697 0.00043 0.00000 -0.01970 -0.01970 -0.14668 D37 -2.15484 0.00008 0.00000 -0.01409 -0.01409 -2.16892 D38 -1.98209 -0.00038 0.00000 -0.01407 -0.01407 -1.99616 D39 2.17833 -0.00021 0.00000 -0.02099 -0.02099 2.15734 D40 0.15046 -0.00056 0.00000 -0.01538 -0.01538 0.13509 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.033595 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-8.931053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763051 0.710803 0.003399 2 6 0 0.714969 -0.706376 -0.013267 3 6 0 1.895393 -1.447451 -0.038923 4 6 0 3.127639 -0.779257 -0.030084 5 6 0 3.175632 0.616194 -0.008705 6 6 0 1.992535 1.367851 0.006428 7 1 0 1.862763 -2.535153 -0.059807 8 1 0 4.051935 -1.355525 -0.046737 9 1 0 4.137451 1.127758 -0.011927 10 1 0 2.034566 2.455379 0.025343 11 16 0 -1.760207 0.083661 -0.144966 12 8 0 -2.415596 0.134654 -1.433255 13 8 0 -2.570479 0.088688 1.053427 14 6 0 -0.649249 -1.298508 -0.099810 15 1 0 -0.751629 -1.962589 -0.984210 16 1 0 -0.859710 -1.981640 0.750996 17 6 0 -0.558290 1.396182 -0.041510 18 1 0 -0.725004 2.026725 0.856748 19 1 0 -0.631865 2.099013 -0.895473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418093 0.000000 3 C 2.437632 1.394005 0.000000 4 C 2.795117 2.413829 1.401782 0.000000 5 C 2.414466 2.793578 2.428694 1.396440 0.000000 6 C 1.394042 2.436182 2.817342 2.428964 1.401761 7 H 3.427768 2.159634 1.088392 2.164247 3.414268 8 H 3.884455 3.399685 2.158515 1.089351 2.158016 9 H 3.400098 3.882968 3.414565 2.157952 1.089406 10 H 2.158884 3.426299 3.905839 3.414784 2.164669 11 S 2.604256 2.601538 3.964714 4.964762 4.966354 12 O 3.535494 3.538945 4.799150 5.790646 5.789910 13 O 3.549931 3.544592 4.847366 5.864800 5.867213 14 C 2.458165 1.489698 2.549724 3.813052 4.278329 15 H 3.227483 2.161413 2.857562 4.166455 4.798449 16 H 3.231331 2.165642 2.915462 4.237306 4.858999 17 C 1.489195 2.458198 3.755903 4.280039 3.814660 18 H 2.161981 3.209407 4.442815 4.847975 4.237165 19 H 2.163536 3.234572 4.438256 4.813232 4.181165 6 7 8 9 10 6 C 0.000000 7 H 3.905722 0.000000 8 H 3.414782 2.486799 0.000000 9 H 2.158390 4.312009 2.485000 0.000000 10 H 1.088505 4.994214 4.312536 2.487186 0.000000 11 S 3.969274 4.471168 5.988481 5.990844 4.478209 12 O 4.798446 5.226718 6.780268 6.778559 5.226587 13 O 4.853202 5.270433 6.866767 6.871025 5.278696 14 C 3.754967 2.800196 4.701830 5.367214 4.616297 15 H 4.427598 2.831500 4.931695 5.865039 5.319823 16 H 4.461924 2.894069 5.015242 5.934815 5.347012 17 C 2.551433 4.617058 5.368994 4.703500 2.801655 18 H 2.922700 5.324222 5.922419 5.020578 2.913796 19 H 2.869756 5.328883 5.881511 4.946753 2.843370 11 12 13 14 15 11 S 0.000000 12 O 1.446313 0.000000 13 O 1.446621 2.491924 0.000000 14 C 1.773882 2.636666 2.635411 0.000000 15 H 2.430781 2.714563 3.415833 1.110697 0.000000 16 H 2.424687 3.416201 2.702675 1.111231 1.738673 17 C 1.782700 2.641589 2.637676 2.696854 3.493909 18 H 2.418797 3.417916 2.683366 3.460913 4.393684 19 H 2.428593 2.707326 3.405561 3.489489 4.064336 16 17 18 19 16 H 0.000000 17 C 3.482613 0.000000 18 H 4.012021 1.110066 0.000000 19 H 4.406189 1.108439 1.756184 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697955 0.711194 0.051728 2 6 0 0.697247 -0.706876 0.059749 3 6 0 1.900812 -1.408630 0.012588 4 6 0 3.109587 -0.699785 -0.024752 5 6 0 3.111071 0.696651 -0.027704 6 6 0 1.904184 1.408708 0.008843 7 1 0 1.904311 -2.497014 0.010534 8 1 0 4.051964 -1.245208 -0.058313 9 1 0 4.054623 1.239776 -0.066801 10 1 0 1.910027 2.497197 0.008663 11 16 0 -1.805880 -0.001976 -0.014193 12 8 0 -2.498416 0.004786 -1.283906 13 8 0 -2.582003 -0.003049 1.206604 14 6 0 -0.648112 -1.345451 0.021946 15 1 0 -0.752750 -2.027849 -0.848130 16 1 0 -0.811520 -2.020301 0.889533 17 6 0 -0.646487 1.351379 0.033302 18 1 0 -0.809165 1.991559 0.925464 19 1 0 -0.767595 2.036418 -0.829654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268533 0.6766553 0.6008106 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 341.0288739797 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000677 0.000535 0.000078 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101298401659 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001112080 0.000730057 -0.002055584 2 6 0.000735854 -0.000680022 -0.005141070 3 6 -0.000074682 0.000066120 0.002278640 4 6 0.000008370 0.000275099 0.000052385 5 6 0.000025965 -0.000233577 -0.000007116 6 6 -0.000312674 0.000094127 0.001678090 7 1 -0.000035693 0.000018448 -0.000214389 8 1 0.000010183 -0.000004505 0.000015306 9 1 0.000003468 -0.000001023 0.000214172 10 1 0.000026239 -0.000001706 -0.000425815 11 16 -0.000334792 0.002208749 -0.000479028 12 8 -0.000189330 -0.000191751 0.000064815 13 8 -0.000253692 -0.000252836 -0.000039571 14 6 -0.000149974 -0.003458015 0.002403392 15 1 0.000075266 0.000889479 -0.000542726 16 1 0.000380682 0.000671528 0.000438248 17 6 -0.002156383 -0.001406468 0.002082340 18 1 0.000694456 0.000887989 -0.000314546 19 1 0.000434658 0.000388308 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141070 RMS 0.001182479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001873281 RMS 0.000479590 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.92547 0.00408 0.00796 0.01270 0.01453 Eigenvalues --- 0.01946 0.02335 0.02690 0.03103 0.03231 Eigenvalues --- 0.03462 0.04381 0.04837 0.07407 0.08458 Eigenvalues --- 0.08801 0.09230 0.09786 0.10714 0.10914 Eigenvalues --- 0.11112 0.11163 0.12653 0.14052 0.15261 Eigenvalues --- 0.15412 0.15816 0.16535 0.21040 0.24224 Eigenvalues --- 0.25322 0.25781 0.26297 0.26382 0.26497 Eigenvalues --- 0.27333 0.27921 0.28191 0.32572 0.37506 Eigenvalues --- 0.41012 0.44212 0.46022 0.49453 0.52564 Eigenvalues --- 0.52705 0.53259 0.53693 0.68233 0.79301 Eigenvalues --- 7.10697 Eigenvectors required to have negative eigenvalues: D11 D3 R15 A29 D16 1 0.35863 0.24812 0.24300 -0.22878 0.22708 D10 D9 D22 D2 D15 1 -0.22604 0.20472 -0.19412 -0.19348 0.19278 RFO step: Lambda0=1.639965939D-05 Lambda=-1.31657126D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360183 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67981 0.00060 0.00000 -0.00006 -0.00006 2.67974 R2 2.63436 -0.00024 0.00000 -0.00001 -0.00001 2.63435 R3 2.81417 0.00080 0.00000 -0.00005 -0.00005 2.81412 R4 2.63429 -0.00022 0.00000 -0.00004 -0.00004 2.63425 R5 2.81512 0.00038 0.00000 0.00008 0.00008 2.81521 R6 2.64898 0.00009 0.00000 0.00001 0.00001 2.64899 R7 2.05676 -0.00001 0.00000 0.00001 0.00001 2.05677 R8 2.63889 -0.00013 0.00000 0.00001 0.00001 2.63890 R9 2.05858 0.00001 0.00000 -0.00001 -0.00001 2.05857 R10 2.64894 0.00007 0.00000 0.00003 0.00003 2.64897 R11 2.05868 0.00000 0.00000 0.00000 0.00000 2.05867 R12 2.05698 -0.00001 0.00000 -0.00001 -0.00001 2.05697 R13 2.73314 0.00002 0.00000 -0.00022 -0.00022 2.73292 R14 2.73372 0.00011 0.00000 -0.00003 -0.00003 2.73369 R15 3.35215 0.00187 0.00000 0.00092 0.00092 3.35307 R16 2.09891 -0.00011 0.00000 -0.00019 -0.00019 2.09872 R17 2.09992 -0.00015 0.00000 -0.00007 -0.00007 2.09985 R18 2.09772 0.00015 0.00000 -0.00014 -0.00014 2.09758 R19 2.09465 0.00022 0.00000 -0.00023 -0.00023 2.09441 A1 2.09549 0.00004 0.00000 0.00002 0.00001 2.09551 A2 2.01473 0.00001 0.00000 0.00029 0.00029 2.01502 A3 2.17207 -0.00001 0.00000 -0.00016 -0.00017 2.17190 A4 2.09761 -0.00005 0.00000 -0.00001 -0.00001 2.09760 A5 2.01414 -0.00053 0.00000 -0.00016 -0.00016 2.01398 A6 2.16891 0.00066 0.00000 -0.00003 -0.00003 2.16887 A7 2.08386 -0.00007 0.00000 0.00000 0.00000 2.08386 A8 2.10162 0.00000 0.00000 0.00001 0.00001 2.10163 A9 2.09769 0.00007 0.00000 -0.00001 -0.00001 2.09767 A10 2.10209 0.00010 0.00000 -0.00002 -0.00002 2.10207 A11 2.08703 -0.00005 0.00000 -0.00001 -0.00001 2.08702 A12 2.09405 -0.00005 0.00000 0.00002 0.00002 2.09407 A13 2.10250 0.00007 0.00000 -0.00001 -0.00001 2.10249 A14 2.09387 -0.00003 0.00000 0.00002 0.00002 2.09389 A15 2.08678 -0.00003 0.00000 -0.00001 -0.00001 2.08677 A16 2.08474 -0.00009 0.00000 -0.00002 -0.00002 2.08472 A17 2.10017 0.00007 0.00000 0.00003 0.00003 2.10020 A18 2.09826 0.00001 0.00000 0.00000 0.00000 2.09825 A19 2.07597 -0.00009 0.00000 0.00057 0.00057 2.07654 A20 1.91128 -0.00017 0.00000 0.00016 0.00016 1.91144 A21 1.90966 -0.00027 0.00000 -0.00033 -0.00033 1.90933 A22 1.83931 -0.00045 0.00000 -0.00027 -0.00027 1.83905 A23 1.94800 0.00005 0.00000 -0.00046 -0.00046 1.94754 A24 1.95338 -0.00016 0.00000 -0.00006 -0.00006 1.95332 A25 1.96911 -0.00037 0.00000 -0.00007 -0.00007 1.96904 A26 1.96046 0.00034 0.00000 -0.00058 -0.00058 1.95988 A27 1.79736 0.00060 0.00000 0.00143 0.00143 1.79879 A28 1.95010 -0.00071 0.00000 0.00009 0.00009 1.95020 A29 1.95406 -0.00079 0.00000 0.00033 0.00033 1.95439 A30 1.82687 -0.00026 0.00000 0.00057 0.00056 1.82743 D1 -0.01016 0.00029 0.00000 -0.00375 -0.00375 -0.01392 D2 -3.07853 -0.00087 0.00000 -0.00087 -0.00087 -3.07941 D3 3.08814 0.00116 0.00000 -0.00028 -0.00028 3.08786 D4 0.01977 0.00000 0.00000 0.00259 0.00259 0.02237 D5 0.00130 -0.00002 0.00000 0.00195 0.00195 0.00325 D6 -3.13505 0.00002 0.00000 0.00126 0.00126 -3.13380 D7 -3.09288 -0.00097 0.00000 -0.00186 -0.00186 -3.09474 D8 0.05395 -0.00093 0.00000 -0.00255 -0.00255 0.05140 D9 2.08561 0.00054 0.00000 -0.00736 -0.00736 2.07825 D10 -2.15473 -0.00078 0.00000 -0.00637 -0.00637 -2.16110 D11 -1.10142 0.00145 0.00000 -0.00371 -0.00371 -1.10513 D12 0.94143 0.00013 0.00000 -0.00272 -0.00272 0.93871 D13 0.01472 -0.00039 0.00000 0.00343 0.00343 0.01815 D14 -3.13304 -0.00033 0.00000 0.00241 0.00241 -3.13062 D15 3.07626 0.00082 0.00000 0.00028 0.00028 3.07653 D16 -0.07150 0.00089 0.00000 -0.00074 -0.00074 -0.07224 D17 -0.00417 0.00094 0.00000 0.00214 0.00214 -0.00203 D18 2.13911 0.00022 0.00000 0.00161 0.00161 2.14072 D19 -2.13998 0.00090 0.00000 0.00306 0.00306 -2.13691 D20 -3.06916 -0.00024 0.00000 0.00515 0.00515 -3.06401 D21 -0.92589 -0.00096 0.00000 0.00462 0.00462 -0.92127 D22 1.07822 -0.00028 0.00000 0.00607 0.00607 1.08429 D23 -0.01063 0.00022 0.00000 -0.00137 -0.00137 -0.01199 D24 3.13807 0.00009 0.00000 -0.00086 -0.00086 3.13721 D25 3.13711 0.00016 0.00000 -0.00035 -0.00035 3.13676 D26 0.00263 0.00002 0.00000 0.00015 0.00015 0.00278 D27 0.00184 0.00005 0.00000 -0.00042 -0.00042 0.00142 D28 -3.13103 -0.00019 0.00000 -0.00067 -0.00067 -3.13170 D29 3.13629 0.00019 0.00000 -0.00092 -0.00092 3.13537 D30 0.00343 -0.00005 0.00000 -0.00117 -0.00117 0.00226 D31 0.00282 -0.00015 0.00000 0.00011 0.00011 0.00294 D32 3.13918 -0.00019 0.00000 0.00080 0.00080 3.13999 D33 3.13573 0.00009 0.00000 0.00036 0.00036 3.13609 D34 -0.01110 0.00005 0.00000 0.00105 0.00105 -0.01005 D35 1.98302 0.00015 0.00000 -0.00488 -0.00488 1.97814 D36 -0.14668 0.00061 0.00000 -0.00409 -0.00409 -0.15076 D37 -2.16892 -0.00013 0.00000 -0.00547 -0.00547 -2.17439 D38 -1.99616 -0.00032 0.00000 -0.00426 -0.00426 -2.00042 D39 2.15734 0.00014 0.00000 -0.00347 -0.00347 2.15387 D40 0.13509 -0.00061 0.00000 -0.00485 -0.00485 0.13024 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.011405 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy= 1.617272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762937 0.710554 0.002705 2 6 0 0.715017 -0.706622 -0.011698 3 6 0 1.895457 -1.447540 -0.039835 4 6 0 3.127657 -0.779242 -0.031556 5 6 0 3.175520 0.616214 -0.009914 6 6 0 1.992336 1.367752 0.005540 7 1 0 1.862919 -2.535240 -0.061260 8 1 0 4.051981 -1.355425 -0.049330 9 1 0 4.137280 1.127885 -0.012947 10 1 0 2.034258 2.455291 0.023902 11 16 0 -1.759911 0.084015 -0.147881 12 8 0 -2.409566 0.134779 -1.438951 13 8 0 -2.574744 0.089939 1.047392 14 6 0 -0.649283 -1.298846 -0.097079 15 1 0 -0.750837 -1.965452 -0.979543 16 1 0 -0.860722 -1.978157 0.756487 17 6 0 -0.558400 1.396045 -0.039579 18 1 0 -0.725803 2.022032 0.861642 19 1 0 -0.632191 2.102427 -0.890428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418059 0.000000 3 C 2.437577 1.393983 0.000000 4 C 2.795096 2.413814 1.401788 0.000000 5 C 2.414459 2.793558 2.428690 1.396443 0.000000 6 C 1.394036 2.436158 2.817324 2.428973 1.401775 7 H 3.427715 2.159625 1.088397 2.164249 3.414266 8 H 3.884429 3.399660 2.158512 1.089348 2.158031 9 H 3.400088 3.882950 3.414573 2.157966 1.089404 10 H 2.158892 3.426274 3.905819 3.414791 2.164677 11 S 2.603842 2.601715 3.964725 4.964581 4.965959 12 O 3.531949 3.536669 4.795256 5.785933 5.785076 13 O 3.551992 3.546647 4.850628 5.868302 5.870297 14 C 2.458050 1.489743 2.549723 3.813076 4.278336 15 H 3.227590 2.161043 2.855548 4.165152 4.798068 16 H 3.230112 2.165609 2.917569 4.238582 4.858948 17 C 1.489167 2.458369 3.755981 4.280065 3.814600 18 H 2.161966 3.206905 4.440900 4.847070 4.237482 19 H 2.163650 3.236957 4.440133 4.814367 4.181243 6 7 8 9 10 6 C 0.000000 7 H 3.905708 0.000000 8 H 3.414797 2.486785 0.000000 9 H 2.158394 4.312022 2.485040 0.000000 10 H 1.088502 4.994197 4.312554 2.487180 0.000000 11 S 3.968737 4.471342 5.988305 5.990387 4.477520 12 O 4.794112 5.223137 6.775201 6.773547 5.222288 13 O 4.855561 5.273853 6.870616 6.874076 5.280655 14 C 3.754919 2.800199 4.701847 5.367242 4.616229 15 H 4.427825 2.828361 4.929959 5.864873 5.320397 16 H 4.460826 2.897805 5.017150 5.934606 5.345377 17 C 2.551292 4.617170 5.369013 4.703407 2.801412 18 H 2.923914 5.321838 5.921512 5.021353 2.916755 19 H 2.868911 5.331140 5.882657 4.946470 2.840856 11 12 13 14 15 11 S 0.000000 12 O 1.446199 0.000000 13 O 1.446604 2.492227 0.000000 14 C 1.774367 2.637138 2.635514 0.000000 15 H 2.431092 2.715402 3.414635 1.110595 0.000000 16 H 2.424659 3.418093 2.701761 1.111191 1.739550 17 C 1.782353 2.641183 2.636866 2.697036 3.495745 18 H 2.417525 3.418993 2.680685 3.457344 4.392109 19 H 2.428398 2.707689 3.402759 3.492614 4.070585 16 17 18 19 16 H 0.000000 17 C 3.479994 0.000000 18 H 4.003845 1.109993 0.000000 19 H 4.406327 1.108316 1.756411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697609 0.710947 0.052305 2 6 0 0.697355 -0.707076 0.062407 3 6 0 1.900957 -1.408519 0.012328 4 6 0 3.109543 -0.699384 -0.025832 5 6 0 3.110681 0.697057 -0.028344 6 6 0 1.903618 1.408801 0.008965 7 1 0 1.904707 -2.496906 0.009595 8 1 0 4.051991 -1.244585 -0.060854 9 1 0 4.054078 1.240445 -0.067456 10 1 0 1.909163 2.497289 0.008370 11 16 0 -1.805806 -0.002037 -0.015224 12 8 0 -2.493050 0.004688 -1.287679 13 8 0 -2.586251 -0.002695 1.202794 14 6 0 -0.647960 -1.345936 0.026077 15 1 0 -0.751775 -2.030706 -0.842101 16 1 0 -0.812040 -2.017088 0.896351 17 6 0 -0.646867 1.351078 0.036968 18 1 0 -0.809840 1.986595 0.932313 19 1 0 -0.768581 2.039798 -0.822807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265842 0.6767617 0.6009138 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 341.0375102666 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000245 -0.000047 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101293466329 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176936 0.000800700 -0.001650569 2 6 0.000669244 -0.000680604 -0.005458532 3 6 -0.000047409 0.000051962 0.002429849 4 6 0.000006226 0.000281795 -0.000010884 5 6 0.000019979 -0.000232978 0.000015613 6 6 -0.000285717 0.000085843 0.001566202 7 1 -0.000037351 0.000019138 -0.000205362 8 1 0.000012075 -0.000003346 0.000026797 9 1 0.000004048 -0.000002200 0.000197796 10 1 0.000025894 -0.000001356 -0.000415031 11 16 -0.000246666 0.001972829 -0.000452989 12 8 -0.000264544 -0.000223432 0.000031456 13 8 -0.000321312 -0.000278492 -0.000038459 14 6 -0.000210139 -0.003237357 0.002412528 15 1 0.000029142 0.000831076 -0.000517111 16 1 0.000384567 0.000628401 0.000386768 17 6 -0.002114531 -0.001439267 0.001993926 18 1 0.000754624 0.000996209 -0.000277134 19 1 0.000444933 0.000431079 -0.000034864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458532 RMS 0.001179500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001680626 RMS 0.000475360 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.86252 0.00295 0.00775 0.01266 0.01389 Eigenvalues --- 0.01853 0.02426 0.02710 0.03103 0.03233 Eigenvalues --- 0.03476 0.04397 0.04835 0.07260 0.08446 Eigenvalues --- 0.08794 0.09226 0.09787 0.10349 0.10914 Eigenvalues --- 0.11104 0.11155 0.12709 0.14042 0.15212 Eigenvalues --- 0.15420 0.15821 0.16522 0.21103 0.24285 Eigenvalues --- 0.25310 0.25796 0.26289 0.26384 0.26497 Eigenvalues --- 0.27361 0.27945 0.28191 0.32609 0.37504 Eigenvalues --- 0.41022 0.44006 0.46001 0.49443 0.52563 Eigenvalues --- 0.52699 0.53251 0.53687 0.68235 0.79342 Eigenvalues --- 7.09904 Eigenvectors required to have negative eigenvalues: D11 D10 A29 D16 D3 1 0.33286 -0.28997 -0.24127 0.24028 0.23427 R15 D2 D15 D17 D7 1 0.23358 -0.22735 0.20776 0.19054 -0.18094 RFO step: Lambda0=1.989108583D-05 Lambda=-6.65392191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02484718 RMS(Int)= 0.00026914 Iteration 2 RMS(Cart)= 0.00034822 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67974 0.00086 0.00000 0.00067 0.00067 2.68042 R2 2.63435 -0.00020 0.00000 -0.00020 -0.00020 2.63415 R3 2.81412 0.00076 0.00000 0.00006 0.00006 2.81417 R4 2.63425 -0.00016 0.00000 -0.00060 -0.00060 2.63365 R5 2.81521 0.00059 0.00000 -0.00006 -0.00006 2.81515 R6 2.64899 0.00007 0.00000 0.00024 0.00024 2.64924 R7 2.05677 -0.00001 0.00000 -0.00009 -0.00009 2.05668 R8 2.63890 -0.00020 0.00000 -0.00031 -0.00032 2.63858 R9 2.05857 0.00001 0.00000 0.00000 0.00000 2.05857 R10 2.64897 0.00001 0.00000 0.00031 0.00031 2.64928 R11 2.05867 0.00000 0.00000 0.00002 0.00002 2.05870 R12 2.05697 -0.00001 0.00000 -0.00005 -0.00005 2.05692 R13 2.73292 0.00008 0.00000 0.00029 0.00029 2.73321 R14 2.73369 0.00015 0.00000 -0.00009 -0.00009 2.73360 R15 3.35307 0.00168 0.00000 -0.00195 -0.00195 3.35111 R16 2.09872 -0.00009 0.00000 0.00116 0.00116 2.09988 R17 2.09985 -0.00016 0.00000 -0.00036 -0.00036 2.09948 R18 2.09758 0.00022 0.00000 0.00045 0.00045 2.09803 R19 2.09441 0.00027 0.00000 -0.00002 -0.00002 2.09440 A1 2.09551 0.00002 0.00000 -0.00068 -0.00069 2.09482 A2 2.01502 0.00030 0.00000 0.00076 0.00075 2.01578 A3 2.17190 -0.00028 0.00000 0.00011 0.00010 2.17201 A4 2.09760 -0.00022 0.00000 0.00089 0.00089 2.09848 A5 2.01398 0.00010 0.00000 -0.00151 -0.00151 2.01246 A6 2.16887 0.00021 0.00000 0.00085 0.00085 2.16972 A7 2.08386 0.00005 0.00000 -0.00049 -0.00049 2.08337 A8 2.10163 -0.00006 0.00000 0.00040 0.00040 2.10203 A9 2.09767 0.00001 0.00000 0.00010 0.00010 2.09777 A10 2.10207 0.00011 0.00000 0.00005 0.00004 2.10211 A11 2.08702 -0.00005 0.00000 -0.00012 -0.00012 2.08690 A12 2.09407 -0.00006 0.00000 0.00008 0.00008 2.09415 A13 2.10249 0.00006 0.00000 0.00028 0.00028 2.10277 A14 2.09389 -0.00003 0.00000 -0.00002 -0.00002 2.09387 A15 2.08677 -0.00003 0.00000 -0.00025 -0.00025 2.08653 A16 2.08472 -0.00001 0.00000 0.00001 0.00002 2.08474 A17 2.10020 0.00004 0.00000 0.00032 0.00032 2.10052 A18 2.09825 -0.00003 0.00000 -0.00034 -0.00034 2.09791 A19 2.07654 -0.00014 0.00000 -0.00080 -0.00080 2.07574 A20 1.91144 -0.00019 0.00000 -0.00079 -0.00079 1.91065 A21 1.90933 -0.00027 0.00000 0.00081 0.00081 1.91014 A22 1.83905 0.00010 0.00000 0.00174 0.00173 1.84078 A23 1.94754 -0.00008 0.00000 -0.00299 -0.00298 1.94455 A24 1.95332 -0.00033 0.00000 0.00268 0.00267 1.95599 A25 1.96904 -0.00054 0.00000 -0.00070 -0.00069 1.96835 A26 1.95988 0.00020 0.00000 0.00333 0.00332 1.96319 A27 1.79879 0.00062 0.00000 -0.00409 -0.00409 1.79471 A28 1.95020 -0.00079 0.00000 -0.00143 -0.00143 1.94877 A29 1.95439 -0.00082 0.00000 -0.00052 -0.00052 1.95387 A30 1.82743 -0.00028 0.00000 -0.00331 -0.00331 1.82412 D1 -0.01392 0.00037 0.00000 0.00263 0.00263 -0.01129 D2 -3.07941 -0.00081 0.00000 -0.00060 -0.00060 -3.08000 D3 3.08786 0.00116 0.00000 0.00748 0.00748 3.09533 D4 0.02237 -0.00003 0.00000 0.00425 0.00425 0.02662 D5 0.00325 -0.00006 0.00000 0.00040 0.00040 0.00365 D6 -3.13380 -0.00001 0.00000 0.00200 0.00200 -3.13179 D7 -3.09474 -0.00093 0.00000 -0.00492 -0.00492 -3.09966 D8 0.05140 -0.00089 0.00000 -0.00332 -0.00332 0.04807 D9 2.07825 0.00066 0.00000 0.02247 0.02247 2.10072 D10 -2.16110 -0.00075 0.00000 0.01702 0.01702 -2.14407 D11 -1.10513 0.00150 0.00000 0.02754 0.02754 -1.07759 D12 0.93871 0.00008 0.00000 0.02210 0.02210 0.96080 D13 0.01815 -0.00047 0.00000 -0.00411 -0.00411 0.01404 D14 -3.13062 -0.00037 0.00000 -0.00262 -0.00263 -3.13325 D15 3.07653 0.00082 0.00000 -0.00069 -0.00068 3.07585 D16 -0.07224 0.00091 0.00000 0.00079 0.00080 -0.07144 D17 -0.00203 0.00096 0.00000 -0.02839 -0.02839 -0.03042 D18 2.14072 0.00031 0.00000 -0.02985 -0.02985 2.11086 D19 -2.13691 0.00083 0.00000 -0.03515 -0.03515 -2.17207 D20 -3.06401 -0.00026 0.00000 -0.03176 -0.03176 -3.09577 D21 -0.92127 -0.00090 0.00000 -0.03322 -0.03322 -0.95449 D22 1.08429 -0.00038 0.00000 -0.03852 -0.03852 1.04577 D23 -0.01199 0.00025 0.00000 0.00261 0.00261 -0.00939 D24 3.13721 0.00010 0.00000 0.00153 0.00153 3.13874 D25 3.13676 0.00016 0.00000 0.00113 0.00113 3.13789 D26 0.00278 0.00001 0.00000 0.00005 0.00005 0.00283 D27 0.00142 0.00006 0.00000 0.00042 0.00042 0.00184 D28 -3.13170 -0.00019 0.00000 -0.00070 -0.00070 -3.13240 D29 3.13537 0.00020 0.00000 0.00151 0.00151 3.13688 D30 0.00226 -0.00004 0.00000 0.00038 0.00039 0.00264 D31 0.00294 -0.00015 0.00000 -0.00192 -0.00192 0.00101 D32 3.13999 -0.00020 0.00000 -0.00352 -0.00352 3.13647 D33 3.13609 0.00009 0.00000 -0.00080 -0.00081 3.13528 D34 -0.01005 0.00004 0.00000 -0.00240 -0.00240 -0.01245 D35 1.97814 0.00021 0.00000 0.03732 0.03732 2.01546 D36 -0.15076 0.00056 0.00000 0.04025 0.04025 -0.11051 D37 -2.17439 -0.00001 0.00000 0.04369 0.04369 -2.13070 D38 -2.00042 -0.00035 0.00000 0.03628 0.03628 -1.96415 D39 2.15387 0.00000 0.00000 0.03921 0.03921 2.19307 D40 0.13024 -0.00056 0.00000 0.04264 0.04265 0.17288 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.084345 0.001800 NO RMS Displacement 0.024839 0.001200 NO Predicted change in Energy=-2.393323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762711 0.711013 -0.007577 2 6 0 0.715376 -0.706560 -0.019857 3 6 0 1.895355 -1.448020 -0.033696 4 6 0 3.127576 -0.779619 -0.018199 5 6 0 3.175342 0.615728 -0.000472 6 6 0 1.992181 1.367753 0.004307 7 1 0 1.862863 -2.535748 -0.050972 8 1 0 4.051936 -1.355968 -0.026239 9 1 0 4.137149 1.127334 0.002817 10 1 0 2.034676 2.455240 0.022964 11 16 0 -1.762139 0.082955 -0.128142 12 8 0 -2.453108 0.132794 -1.397791 13 8 0 -2.539122 0.086746 1.092025 14 6 0 -0.648888 -1.297337 -0.114769 15 1 0 -0.750628 -1.940840 -1.014958 16 1 0 -0.857057 -2.002992 0.717718 17 6 0 -0.558246 1.396928 -0.055524 18 1 0 -0.717433 2.042065 0.833899 19 1 0 -0.634636 2.088935 -0.917867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418416 0.000000 3 C 2.438235 1.393666 0.000000 4 C 2.795475 2.413306 1.401916 0.000000 5 C 2.414522 2.792893 2.428688 1.396277 0.000000 6 C 1.393931 2.435895 2.817694 2.429163 1.401940 7 H 3.428363 2.159542 1.088350 2.164385 3.414228 8 H 3.884811 3.399176 2.158558 1.089350 2.157931 9 H 3.400038 3.882294 3.414590 2.157811 1.089415 10 H 2.158971 3.426275 3.906157 3.414738 2.164595 11 S 2.604585 2.602526 3.966115 4.966430 4.967783 12 O 3.550848 3.555631 4.823780 5.820636 5.819379 13 O 3.535666 3.529501 4.825696 5.839063 5.841958 14 C 2.457147 1.489713 2.549990 3.813009 4.277571 15 H 3.215172 2.159361 2.864781 4.169223 4.793585 16 H 3.242765 2.167326 2.906611 4.232672 4.861453 17 C 1.489197 2.459278 3.756909 4.280658 3.814837 18 H 2.161159 3.215086 4.445231 4.844798 4.228984 19 H 2.163302 3.231678 4.437642 4.815833 4.186632 6 7 8 9 10 6 C 0.000000 7 H 3.906034 0.000000 8 H 3.414994 2.486872 0.000000 9 H 2.158400 4.312011 2.484934 0.000000 10 H 1.088477 4.994492 4.312431 2.486792 0.000000 11 S 3.970285 4.472605 5.990355 5.992451 4.479551 12 O 4.821991 5.250013 6.812720 6.810455 5.249048 13 O 4.832889 5.249894 6.839151 6.844106 5.260446 14 C 3.753948 2.801183 4.702023 5.366470 4.615443 15 H 4.416864 2.848423 4.938041 5.860027 5.306667 16 H 4.470909 2.876226 5.007027 5.937349 5.359163 17 C 2.551296 4.618195 5.369644 4.703490 2.801683 18 H 2.912890 5.328911 5.918897 5.009431 2.898695 19 H 2.875878 5.326978 5.884413 4.954015 2.853869 11 12 13 14 15 11 S 0.000000 12 O 1.446350 0.000000 13 O 1.446557 2.491727 0.000000 14 C 1.773333 2.635645 2.635341 0.000000 15 H 2.430091 2.710158 3.427709 1.111209 0.000000 16 H 2.426072 3.403577 2.708589 1.110999 1.737053 17 C 1.783580 2.643902 2.637673 2.696440 3.478249 18 H 2.419720 3.411498 2.684856 3.472214 4.391230 19 H 2.432875 2.713605 3.416942 3.480230 4.032612 16 17 18 19 16 H 0.000000 17 C 3.499521 0.000000 18 H 4.049133 1.110232 0.000000 19 H 4.412309 1.108307 1.754348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697927 0.711381 0.035451 2 6 0 0.697933 -0.706995 0.046042 3 6 0 1.901385 -1.409026 0.011967 4 6 0 3.110440 -0.699948 -0.015666 5 6 0 3.111754 0.696320 -0.020486 6 6 0 1.904530 1.408656 0.004457 7 1 0 1.905009 -2.497370 0.012143 8 1 0 4.053111 -1.245367 -0.039629 9 1 0 4.055587 1.239541 -0.050704 10 1 0 1.910944 2.497114 0.005398 11 16 0 -1.806692 -0.001961 -0.007997 12 8 0 -2.531981 0.004450 -1.259334 13 8 0 -2.551121 -0.004280 1.232304 14 6 0 -0.647734 -1.344163 -0.003355 15 1 0 -0.751355 -2.005117 -0.890592 16 1 0 -0.810192 -2.042823 0.845055 17 6 0 -0.646129 1.352230 0.012384 18 1 0 -0.803535 2.005986 0.895811 19 1 0 -0.768296 2.027329 -0.858053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275245 0.6763389 0.6004916 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 341.0060176894 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000245 -0.001881 0.000040 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101315221158 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309139 0.000575536 -0.001570380 2 6 0.000286173 -0.000285009 -0.005190288 3 6 0.000018657 0.000092552 0.002128517 4 6 0.000026697 0.000227092 0.000051927 5 6 0.000020970 -0.000161587 0.000012542 6 6 -0.000259887 0.000061901 0.001560149 7 1 -0.000036790 0.000008278 -0.000194317 8 1 0.000013373 -0.000003635 0.000025997 9 1 0.000003096 -0.000000017 0.000192943 10 1 0.000014569 0.000008405 -0.000479099 11 16 -0.000047863 0.002623391 -0.000419191 12 8 -0.000063462 -0.000090645 0.000021314 13 8 -0.000313872 -0.000228884 -0.000085766 14 6 0.000015355 -0.004004821 0.002015556 15 1 -0.000039500 0.000929039 -0.000493087 16 1 0.000403322 0.000864569 0.000634834 17 6 -0.002149488 -0.001501528 0.002231063 18 1 0.000590342 0.000777982 -0.000303155 19 1 0.000209168 0.000107381 -0.000139558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190288 RMS 0.001197757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002063807 RMS 0.000614415 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.69961 0.00238 0.00712 0.01269 0.01719 Eigenvalues --- 0.01973 0.02268 0.02676 0.03105 0.03236 Eigenvalues --- 0.03418 0.04368 0.04847 0.06921 0.08264 Eigenvalues --- 0.08688 0.09119 0.09735 0.09802 0.10914 Eigenvalues --- 0.11094 0.11152 0.12728 0.13852 0.15042 Eigenvalues --- 0.15449 0.15796 0.16485 0.20934 0.23709 Eigenvalues --- 0.25283 0.25737 0.26276 0.26380 0.26493 Eigenvalues --- 0.27261 0.27884 0.28191 0.32607 0.37480 Eigenvalues --- 0.41064 0.43899 0.45937 0.49437 0.52514 Eigenvalues --- 0.52678 0.53178 0.53655 0.68237 0.79117 Eigenvalues --- 7.10341 Eigenvectors required to have negative eigenvalues: D11 A29 D16 R15 D10 1 0.35246 -0.26773 0.24607 0.23636 -0.23116 D2 D15 D8 D3 D19 1 -0.22739 0.22251 -0.22178 0.18792 0.18772 RFO step: Lambda0=1.243050517D-05 Lambda=-2.95665890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746674 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68042 -0.00020 0.00000 -0.00101 -0.00101 2.67941 R2 2.63415 -0.00028 0.00000 -0.00003 -0.00003 2.63412 R3 2.81417 0.00086 0.00000 0.00023 0.00023 2.81440 R4 2.63365 -0.00020 0.00000 0.00071 0.00071 2.63435 R5 2.81515 -0.00010 0.00000 -0.00064 -0.00064 2.81451 R6 2.64924 0.00020 0.00000 -0.00013 -0.00013 2.64911 R7 2.05668 0.00000 0.00000 0.00006 0.00006 2.05674 R8 2.63858 0.00008 0.00000 0.00034 0.00034 2.63892 R9 2.05857 0.00001 0.00000 -0.00001 -0.00001 2.05857 R10 2.64928 0.00013 0.00000 -0.00022 -0.00021 2.64907 R11 2.05870 0.00000 0.00000 -0.00004 -0.00004 2.05865 R12 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R13 2.73321 0.00001 0.00000 -0.00031 -0.00031 2.73289 R14 2.73360 0.00010 0.00000 -0.00029 -0.00029 2.73330 R15 3.35111 0.00206 0.00000 0.00219 0.00219 3.35331 R16 2.09988 -0.00013 0.00000 0.00009 0.00009 2.09997 R17 2.09948 -0.00015 0.00000 -0.00045 -0.00045 2.09903 R18 2.09803 0.00012 0.00000 -0.00043 -0.00043 2.09760 R19 2.09440 0.00016 0.00000 -0.00049 -0.00049 2.09391 A1 2.09482 0.00028 0.00000 0.00132 0.00131 2.09613 A2 2.01578 -0.00118 0.00000 -0.00178 -0.00178 2.01400 A3 2.17201 0.00093 0.00000 0.00042 0.00043 2.17243 A4 2.09848 0.00018 0.00000 -0.00112 -0.00114 2.09734 A5 2.01246 -0.00186 0.00000 0.00181 0.00182 2.01428 A6 2.16972 0.00175 0.00000 -0.00035 -0.00034 2.16938 A7 2.08337 -0.00030 0.00000 0.00045 0.00044 2.08381 A8 2.10203 0.00012 0.00000 -0.00016 -0.00016 2.10187 A9 2.09777 0.00019 0.00000 -0.00029 -0.00028 2.09749 A10 2.10211 0.00009 0.00000 0.00011 0.00010 2.10222 A11 2.08690 -0.00004 0.00000 -0.00007 -0.00006 2.08684 A12 2.09415 -0.00005 0.00000 -0.00004 -0.00003 2.09412 A13 2.10277 0.00006 0.00000 -0.00034 -0.00034 2.10243 A14 2.09387 -0.00003 0.00000 0.00013 0.00013 2.09400 A15 2.08653 -0.00003 0.00000 0.00020 0.00020 2.08673 A16 2.08474 -0.00029 0.00000 -0.00032 -0.00033 2.08441 A17 2.10052 0.00016 0.00000 -0.00012 -0.00012 2.10040 A18 2.09791 0.00013 0.00000 0.00042 0.00042 2.09833 A19 2.07574 -0.00011 0.00000 0.00038 0.00038 2.07612 A20 1.91065 -0.00017 0.00000 -0.00013 -0.00013 1.91052 A21 1.91014 -0.00010 0.00000 0.00118 0.00118 1.91133 A22 1.84078 -0.00197 0.00000 -0.00128 -0.00128 1.83949 A23 1.94455 0.00056 0.00000 -0.00056 -0.00056 1.94399 A24 1.95599 0.00030 0.00000 0.00219 0.00219 1.95818 A25 1.96835 -0.00010 0.00000 -0.00073 -0.00073 1.96762 A26 1.96319 0.00083 0.00000 0.00143 0.00143 1.96462 A27 1.79471 0.00050 0.00000 -0.00094 -0.00094 1.79377 A28 1.94877 -0.00054 0.00000 0.00094 0.00094 1.94970 A29 1.95387 -0.00052 0.00000 0.00165 0.00165 1.95553 A30 1.82412 -0.00017 0.00000 -0.00053 -0.00053 1.82359 D1 -0.01129 0.00042 0.00000 0.01240 0.01240 0.00111 D2 -3.08000 -0.00074 0.00000 0.00744 0.00744 -3.07256 D3 3.09533 0.00122 0.00000 0.01123 0.01122 3.10656 D4 0.02662 0.00006 0.00000 0.00626 0.00626 0.03288 D5 0.00365 -0.00014 0.00000 -0.00661 -0.00662 -0.00296 D6 -3.13179 -0.00007 0.00000 -0.00350 -0.00350 -3.13529 D7 -3.09966 -0.00097 0.00000 -0.00528 -0.00528 -3.10495 D8 0.04807 -0.00090 0.00000 -0.00216 -0.00216 0.04591 D9 2.10072 0.00049 0.00000 -0.00721 -0.00721 2.09351 D10 -2.14407 -0.00042 0.00000 -0.00620 -0.00620 -2.15027 D11 -1.07759 0.00131 0.00000 -0.00843 -0.00843 -1.08602 D12 0.96080 0.00040 0.00000 -0.00742 -0.00742 0.95339 D13 0.01404 -0.00044 0.00000 -0.00928 -0.00927 0.00477 D14 -3.13325 -0.00034 0.00000 -0.00899 -0.00898 3.14095 D15 3.07585 0.00066 0.00000 -0.00376 -0.00376 3.07209 D16 -0.07144 0.00076 0.00000 -0.00347 -0.00347 -0.07491 D17 -0.03042 0.00111 0.00000 -0.00184 -0.00184 -0.03225 D18 2.11086 0.00005 0.00000 -0.00388 -0.00388 2.10699 D19 -2.17207 0.00121 0.00000 -0.00404 -0.00404 -2.17611 D20 -3.09577 -0.00001 0.00000 -0.00700 -0.00700 -3.10277 D21 -0.95449 -0.00107 0.00000 -0.00904 -0.00904 -0.96353 D22 1.04577 0.00009 0.00000 -0.00920 -0.00920 1.03656 D23 -0.00939 0.00018 0.00000 0.00054 0.00055 -0.00884 D24 3.13874 0.00010 0.00000 -0.00037 -0.00037 3.13837 D25 3.13789 0.00008 0.00000 0.00025 0.00026 3.13815 D26 0.00283 0.00000 0.00000 -0.00066 -0.00066 0.00217 D27 0.00184 0.00010 0.00000 0.00521 0.00521 0.00705 D28 -3.13240 -0.00013 0.00000 0.00677 0.00677 -3.12563 D29 3.13688 0.00018 0.00000 0.00613 0.00613 -3.14018 D30 0.00264 -0.00005 0.00000 0.00769 0.00768 0.01032 D31 0.00101 -0.00012 0.00000 -0.00210 -0.00210 -0.00109 D32 3.13647 -0.00018 0.00000 -0.00521 -0.00521 3.13125 D33 3.13528 0.00011 0.00000 -0.00365 -0.00365 3.13163 D34 -0.01245 0.00005 0.00000 -0.00676 -0.00677 -0.01921 D35 2.01546 -0.00001 0.00000 -0.00367 -0.00367 2.01179 D36 -0.11051 0.00066 0.00000 -0.00170 -0.00170 -0.11221 D37 -2.13070 -0.00046 0.00000 -0.00098 -0.00098 -2.13168 D38 -1.96415 -0.00038 0.00000 -0.00233 -0.00233 -1.96647 D39 2.19307 0.00030 0.00000 -0.00035 -0.00035 2.19272 D40 0.17288 -0.00083 0.00000 0.00037 0.00037 0.17325 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.027991 0.001800 NO RMS Displacement 0.007466 0.001200 NO Predicted change in Energy=-8.588783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763560 0.710796 -0.007624 2 6 0 0.714822 -0.706186 -0.020765 3 6 0 1.895242 -1.447747 -0.027170 4 6 0 3.127577 -0.779632 -0.014680 5 6 0 3.175876 0.615966 -0.006626 6 6 0 1.992829 1.367963 -0.002399 7 1 0 1.862760 -2.535601 -0.036655 8 1 0 4.051736 -1.356351 -0.016585 9 1 0 4.137759 1.127364 -0.011995 10 1 0 2.034902 2.455507 0.013601 11 16 0 -1.761970 0.083760 -0.129348 12 8 0 -2.448081 0.139383 -1.401200 13 8 0 -2.542885 0.084792 1.088128 14 6 0 -0.648509 -1.297871 -0.118081 15 1 0 -0.748943 -1.937790 -1.021024 16 1 0 -0.858093 -2.007442 0.710395 17 6 0 -0.558268 1.395723 -0.048926 18 1 0 -0.717814 2.034508 0.844723 19 1 0 -0.638595 2.093266 -0.906102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417880 0.000000 3 C 2.437292 1.394039 0.000000 4 C 2.794638 2.413881 1.401850 0.000000 5 C 2.414179 2.793756 2.428859 1.396457 0.000000 6 C 1.393914 2.436336 2.817509 2.428986 1.401827 7 H 3.427561 2.159809 1.088380 2.164179 3.414315 8 H 3.883977 3.399666 2.158456 1.089347 2.158070 9 H 3.399819 3.883102 3.414720 2.158034 1.089393 10 H 2.158884 3.426382 3.905964 3.414801 2.164749 11 S 2.605052 2.601980 3.966252 4.966515 4.967960 12 O 3.547281 3.553103 4.824043 5.818504 5.813850 13 O 3.539086 3.530997 4.825923 5.841023 5.846781 14 C 2.457821 1.489374 2.549784 3.812885 4.277980 15 H 3.213978 2.158697 2.866985 4.169109 4.791125 16 H 3.245632 2.168392 2.904843 4.233062 4.865110 17 C 1.489316 2.457554 3.755730 4.280047 3.814924 18 H 2.161753 3.211373 4.440085 4.842003 4.230588 19 H 2.164376 3.233030 4.442029 4.819982 4.188276 6 7 8 9 10 6 C 0.000000 7 H 3.905880 0.000000 8 H 3.414848 2.486493 0.000000 9 H 2.158404 4.312023 2.485208 0.000000 10 H 1.088475 4.994328 4.312631 2.487293 0.000000 11 S 3.970366 4.473065 5.990477 5.992470 4.479047 12 O 4.815364 5.253653 6.811901 6.802888 5.240537 13 O 4.838230 5.247980 6.840052 6.850419 5.266026 14 C 3.754560 2.800907 4.701705 5.366693 4.615830 15 H 4.413945 2.854357 4.938977 5.856037 5.302952 16 H 4.475398 2.870553 5.005881 5.942003 5.364034 17 C 2.551672 4.617015 5.369087 4.703834 2.802068 18 H 2.917101 5.321850 5.915098 5.013329 2.906105 19 H 2.875262 5.332834 5.889847 4.954387 2.850379 11 12 13 14 15 11 S 0.000000 12 O 1.446184 0.000000 13 O 1.446401 2.491731 0.000000 14 C 1.774493 2.636390 2.637300 0.000000 15 H 2.430632 2.710397 3.428934 1.111256 0.000000 16 H 2.428021 3.405254 2.712683 1.110760 1.736254 17 C 1.782305 2.641671 2.636311 2.695992 3.477591 18 H 2.417540 3.410204 2.681702 3.469372 4.388751 19 H 2.429698 2.708693 3.411340 3.481506 4.034203 16 17 18 19 16 H 0.000000 17 C 3.499713 0.000000 18 H 4.046614 1.110005 0.000000 19 H 4.413281 1.108048 1.753601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698355 0.710858 0.038389 2 6 0 0.697390 -0.707012 0.043746 3 6 0 1.901714 -1.408521 0.014860 4 6 0 3.110576 -0.699279 -0.013625 5 6 0 3.111694 0.697141 -0.023796 6 6 0 1.904334 1.408962 0.002855 7 1 0 1.905920 -2.496883 0.019445 8 1 0 4.053401 -1.244602 -0.033179 9 1 0 4.055202 1.240450 -0.061020 10 1 0 1.909893 2.497422 0.004531 11 16 0 -1.806772 -0.002198 -0.008322 12 8 0 -2.527517 0.013773 -1.262005 13 8 0 -2.555052 -0.011541 1.229445 14 6 0 -0.647167 -1.345380 -0.009991 15 1 0 -0.749494 -2.000019 -0.902104 16 1 0 -0.810742 -2.050739 0.832328 17 6 0 -0.646578 1.350397 0.024046 18 1 0 -0.804195 1.995050 0.913816 19 1 0 -0.772991 2.033623 -0.839083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279202 0.6763511 0.6005291 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 341.0162715380 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001640 0.000208 -0.000061 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101320600180 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764402 0.000905859 -0.001896675 2 6 0.000975966 -0.000839453 -0.004529097 3 6 -0.000053375 0.000108853 0.001925262 4 6 -0.000027878 0.000267712 0.000109996 5 6 -0.000008635 -0.000235246 -0.000164419 6 6 -0.000213207 0.000065025 0.001861445 7 1 -0.000052795 0.000022686 -0.000287411 8 1 0.000016243 0.000006853 -0.000054083 9 1 0.000006433 -0.000009118 0.000342634 10 1 0.000027140 0.000001435 -0.000544144 11 16 0.000128390 0.001941329 -0.000380645 12 8 -0.000240878 -0.000210589 -0.000105321 13 8 -0.000378744 -0.000367982 0.000002995 14 6 -0.000474950 -0.003656451 0.001864634 15 1 -0.000036598 0.000938128 -0.000505580 16 1 0.000425655 0.000975022 0.000716321 17 6 -0.002034278 -0.001114898 0.002062539 18 1 0.000763337 0.000902243 -0.000131987 19 1 0.000413774 0.000298594 -0.000286466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529097 RMS 0.001113294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001447341 RMS 0.000469192 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.65995 0.00198 0.00875 0.01243 0.01275 Eigenvalues --- 0.02201 0.02261 0.02688 0.03105 0.03220 Eigenvalues --- 0.03437 0.04435 0.04888 0.06914 0.08226 Eigenvalues --- 0.08635 0.09086 0.09734 0.09827 0.10914 Eigenvalues --- 0.11095 0.11152 0.12786 0.13866 0.15082 Eigenvalues --- 0.15504 0.15805 0.16485 0.21081 0.24101 Eigenvalues --- 0.25286 0.25852 0.26272 0.26397 0.26497 Eigenvalues --- 0.27332 0.27928 0.28191 0.32709 0.37473 Eigenvalues --- 0.41120 0.43605 0.46046 0.49405 0.52526 Eigenvalues --- 0.52674 0.53183 0.53653 0.68239 0.79082 Eigenvalues --- 7.10562 Eigenvectors required to have negative eigenvalues: D11 A29 D16 D10 D15 1 0.30950 -0.27863 0.25712 -0.23627 0.22002 R15 D3 D2 D8 D21 1 0.21795 0.21478 -0.20877 -0.20049 -0.18873 RFO step: Lambda0=2.299094760D-05 Lambda=-2.05830415D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455758 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67941 0.00102 0.00000 0.00033 0.00032 2.67973 R2 2.63412 -0.00015 0.00000 0.00023 0.00023 2.63434 R3 2.81440 0.00075 0.00000 -0.00058 -0.00058 2.81382 R4 2.63435 -0.00022 0.00000 -0.00022 -0.00022 2.63413 R5 2.81451 0.00058 0.00000 0.00038 0.00038 2.81489 R6 2.64911 0.00002 0.00000 -0.00004 -0.00004 2.64907 R7 2.05674 -0.00002 0.00000 0.00001 0.00001 2.05675 R8 2.63892 -0.00020 0.00000 -0.00006 -0.00005 2.63887 R9 2.05857 0.00001 0.00000 -0.00001 -0.00001 2.05856 R10 2.64907 0.00002 0.00000 -0.00001 -0.00001 2.64906 R11 2.05865 0.00000 0.00000 0.00001 0.00001 2.05866 R12 2.05692 -0.00001 0.00000 0.00004 0.00004 2.05696 R13 2.73289 0.00020 0.00000 0.00003 0.00003 2.73293 R14 2.73330 0.00021 0.00000 0.00010 0.00010 2.73340 R15 3.35331 0.00137 0.00000 0.00029 0.00029 3.35360 R16 2.09997 -0.00013 0.00000 -0.00058 -0.00058 2.09939 R17 2.09903 -0.00017 0.00000 0.00024 0.00024 2.09928 R18 2.09760 0.00030 0.00000 -0.00004 -0.00004 2.09757 R19 2.09391 0.00038 0.00000 0.00014 0.00014 2.09405 A1 2.09613 -0.00014 0.00000 -0.00080 -0.00080 2.09533 A2 2.01400 0.00049 0.00000 0.00135 0.00135 2.01535 A3 2.17243 -0.00033 0.00000 -0.00047 -0.00047 2.17196 A4 2.09734 -0.00010 0.00000 0.00056 0.00056 2.09790 A5 2.01428 -0.00014 0.00000 -0.00086 -0.00086 2.01342 A6 2.16938 0.00031 0.00000 0.00002 0.00002 2.16940 A7 2.08381 0.00001 0.00000 -0.00006 -0.00007 2.08374 A8 2.10187 -0.00006 0.00000 -0.00008 -0.00008 2.10180 A9 2.09749 0.00005 0.00000 0.00013 0.00013 2.09762 A10 2.10222 0.00011 0.00000 -0.00014 -0.00014 2.10207 A11 2.08684 -0.00004 0.00000 0.00009 0.00009 2.08693 A12 2.09412 -0.00007 0.00000 0.00005 0.00005 2.09417 A13 2.10243 0.00010 0.00000 0.00009 0.00008 2.10251 A14 2.09400 -0.00006 0.00000 -0.00003 -0.00003 2.09397 A15 2.08673 -0.00004 0.00000 -0.00007 -0.00007 2.08666 A16 2.08441 0.00001 0.00000 0.00036 0.00036 2.08477 A17 2.10040 0.00002 0.00000 -0.00008 -0.00008 2.10033 A18 2.09833 -0.00004 0.00000 -0.00028 -0.00028 2.09805 A19 2.07612 -0.00006 0.00000 0.00049 0.00049 2.07660 A20 1.91052 -0.00026 0.00000 0.00016 0.00016 1.91068 A21 1.91133 -0.00038 0.00000 -0.00122 -0.00122 1.91011 A22 1.83949 -0.00025 0.00000 -0.00046 -0.00046 1.83903 A23 1.94399 0.00009 0.00000 -0.00011 -0.00011 1.94388 A24 1.95818 -0.00031 0.00000 -0.00109 -0.00109 1.95709 A25 1.96762 -0.00056 0.00000 0.00079 0.00079 1.96841 A26 1.96462 0.00026 0.00000 -0.00193 -0.00193 1.96269 A27 1.79377 0.00077 0.00000 0.00277 0.00277 1.79654 A28 1.94970 -0.00087 0.00000 0.00055 0.00055 1.95025 A29 1.95553 -0.00086 0.00000 0.00051 0.00051 1.95603 A30 1.82359 -0.00006 0.00000 0.00136 0.00136 1.82495 D1 0.00111 0.00021 0.00000 -0.00793 -0.00793 -0.00682 D2 -3.07256 -0.00081 0.00000 -0.00361 -0.00361 -3.07617 D3 3.10656 0.00101 0.00000 -0.00562 -0.00561 3.10094 D4 0.03288 -0.00001 0.00000 -0.00130 -0.00129 0.03159 D5 -0.00296 0.00001 0.00000 0.00602 0.00602 0.00306 D6 -3.13529 -0.00001 0.00000 0.00621 0.00620 -3.12909 D7 -3.10495 -0.00088 0.00000 0.00345 0.00345 -3.10150 D8 0.04591 -0.00091 0.00000 0.00363 0.00363 0.04954 D9 2.09351 0.00061 0.00000 -0.00137 -0.00137 2.09214 D10 -2.15027 -0.00060 0.00000 0.00103 0.00103 -2.14924 D11 -1.08602 0.00145 0.00000 0.00106 0.00106 -1.08496 D12 0.95339 0.00024 0.00000 0.00346 0.00346 0.95685 D13 0.00477 -0.00031 0.00000 0.00529 0.00529 0.01006 D14 3.14095 -0.00023 0.00000 0.00227 0.00227 -3.13997 D15 3.07209 0.00078 0.00000 0.00053 0.00053 3.07262 D16 -0.07491 0.00087 0.00000 -0.00249 -0.00249 -0.07740 D17 -0.03225 0.00100 0.00000 0.00377 0.00377 -0.02848 D18 2.10699 0.00021 0.00000 0.00438 0.00438 2.11137 D19 -2.17611 0.00103 0.00000 0.00709 0.00709 -2.16902 D20 -3.10277 -0.00005 0.00000 0.00827 0.00827 -3.09450 D21 -0.96353 -0.00084 0.00000 0.00888 0.00888 -0.95465 D22 1.03656 -0.00002 0.00000 0.01159 0.01159 1.04815 D23 -0.00884 0.00020 0.00000 -0.00087 -0.00087 -0.00971 D24 3.13837 0.00009 0.00000 -0.00047 -0.00047 3.13789 D25 3.13815 0.00012 0.00000 0.00214 0.00214 3.14029 D26 0.00217 0.00001 0.00000 0.00255 0.00255 0.00471 D27 0.00705 0.00002 0.00000 -0.00099 -0.00099 0.00606 D28 -3.12563 -0.00023 0.00000 -0.00013 -0.00014 -3.12577 D29 -3.14018 0.00013 0.00000 -0.00139 -0.00139 -3.14157 D30 0.01032 -0.00012 0.00000 -0.00054 -0.00054 0.00979 D31 -0.00109 -0.00012 0.00000 -0.00162 -0.00162 -0.00270 D32 3.13125 -0.00010 0.00000 -0.00180 -0.00180 3.12946 D33 3.13163 0.00012 0.00000 -0.00247 -0.00247 3.12916 D34 -0.01921 0.00014 0.00000 -0.00265 -0.00265 -0.02186 D35 2.01179 0.00021 0.00000 -0.00403 -0.00403 2.00776 D36 -0.11221 0.00059 0.00000 -0.00405 -0.00405 -0.11626 D37 -2.13168 -0.00018 0.00000 -0.00682 -0.00682 -2.13850 D38 -1.96647 -0.00038 0.00000 -0.00423 -0.00423 -1.97070 D39 2.19272 0.00000 0.00000 -0.00425 -0.00425 2.18847 D40 0.17325 -0.00078 0.00000 -0.00702 -0.00702 0.16623 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.017124 0.001800 NO RMS Displacement 0.004558 0.001200 NO Predicted change in Energy= 1.195881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762809 0.710482 -0.006753 2 6 0 0.715054 -0.706716 -0.018631 3 6 0 1.895467 -1.447999 -0.030612 4 6 0 3.127665 -0.779670 -0.018514 5 6 0 3.175486 0.615887 -0.006375 6 6 0 1.992251 1.367553 0.001205 7 1 0 1.863047 -2.535850 -0.041276 8 1 0 4.051987 -1.356094 -0.024323 9 1 0 4.137197 1.127620 -0.011952 10 1 0 2.034355 2.455034 0.022077 11 16 0 -1.760998 0.084293 -0.132124 12 8 0 -2.442399 0.138496 -1.406587 13 8 0 -2.545864 0.086434 1.082868 14 6 0 -0.648635 -1.298350 -0.114312 15 1 0 -0.748416 -1.942362 -1.014032 16 1 0 -0.859199 -2.001603 0.719457 17 6 0 -0.558281 1.396094 -0.049205 18 1 0 -0.718923 2.034812 0.844271 19 1 0 -0.638697 2.092349 -0.907514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418052 0.000000 3 C 2.437729 1.393922 0.000000 4 C 2.795216 2.413713 1.401828 0.000000 5 C 2.414531 2.793413 2.428716 1.396429 0.000000 6 C 1.394035 2.436024 2.817394 2.429016 1.401822 7 H 3.427883 2.159660 1.088386 2.164242 3.414258 8 H 3.884551 3.399536 2.158487 1.089344 2.158074 9 H 3.400077 3.882769 3.414603 2.157997 1.089398 10 H 2.158963 3.426204 3.905858 3.414715 2.164591 11 S 2.603350 2.601809 3.965849 4.965719 4.966617 12 O 3.544018 3.551101 4.819476 5.813380 5.809400 13 O 3.538930 3.532134 4.829052 5.843981 5.848130 14 C 2.457467 1.489574 2.549873 3.812957 4.277833 15 H 3.214964 2.158562 2.863848 4.167363 4.791349 16 H 3.242483 2.167897 2.908137 4.234714 4.863823 17 C 1.489008 2.458480 3.756340 4.280314 3.814653 18 H 2.161856 3.211988 4.441895 4.843753 4.231238 19 H 2.164520 3.233808 4.441284 4.819158 4.188076 6 7 8 9 10 6 C 0.000000 7 H 3.905771 0.000000 8 H 3.414881 2.486678 0.000000 9 H 2.158364 4.312033 2.485205 0.000000 10 H 1.088496 4.994225 4.312503 2.486992 0.000000 11 S 3.968804 4.472931 5.989752 5.990966 4.477599 12 O 4.812336 5.249101 6.805990 6.798121 5.239156 13 O 4.837949 5.251530 6.843858 6.851715 5.264404 14 C 3.754285 2.800944 4.701837 5.366562 4.615725 15 H 4.415597 2.849250 4.936305 5.856464 5.306074 16 H 4.471897 2.876588 5.008955 5.940620 5.359161 17 C 2.551190 4.617691 5.369332 4.703295 2.801463 18 H 2.916583 5.323694 5.917287 5.013783 2.903985 19 H 2.876280 5.331914 5.888488 4.953977 2.853223 11 12 13 14 15 11 S 0.000000 12 O 1.446202 0.000000 13 O 1.446453 2.492149 0.000000 14 C 1.774647 2.636682 2.636351 0.000000 15 H 2.431135 2.711761 3.426926 1.110948 0.000000 16 H 2.426808 3.406847 2.708654 1.110889 1.738035 17 C 1.781635 2.640822 2.635770 2.696744 3.480277 18 H 2.417394 3.410682 2.681571 3.468976 4.389998 19 H 2.427566 2.705542 3.409194 3.482255 4.037607 16 17 18 19 16 H 0.000000 17 C 3.496532 0.000000 18 H 4.040780 1.109985 0.000000 19 H 4.410906 1.108121 1.754565 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697227 0.710680 0.039325 2 6 0 0.697587 -0.707347 0.047698 3 6 0 1.901885 -1.408439 0.013731 4 6 0 3.110433 -0.698775 -0.016422 5 6 0 3.110886 0.697632 -0.024246 6 6 0 1.903296 1.408942 0.005260 7 1 0 1.906353 -2.496806 0.018498 8 1 0 4.053416 -1.243679 -0.039502 9 1 0 4.054076 1.241419 -0.062659 10 1 0 1.908786 2.497411 0.010439 11 16 0 -1.806169 -0.002110 -0.009398 12 8 0 -2.522632 0.010839 -1.265588 13 8 0 -2.558104 -0.009120 1.226228 14 6 0 -0.647168 -1.346003 -0.003168 15 1 0 -0.748764 -2.005805 -0.891168 16 1 0 -0.811380 -2.043984 0.845319 17 6 0 -0.647162 1.350610 0.023430 18 1 0 -0.805730 1.996237 0.912299 19 1 0 -0.774070 2.031420 -0.841627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273721 0.6766324 0.6007605 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 341.0356355686 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000571 0.000205 -0.000073 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101313244415 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356576 0.000861945 -0.001493067 2 6 0.000665442 -0.000640462 -0.005090472 3 6 -0.000027084 0.000081875 0.002312774 4 6 -0.000009992 0.000274155 0.000017274 5 6 -0.000006583 -0.000227967 -0.000179502 6 6 -0.000264199 0.000078401 0.001770972 7 1 -0.000046597 0.000019774 -0.000344025 8 1 0.000016866 0.000004522 -0.000042021 9 1 0.000009115 -0.000008480 0.000390626 10 1 0.000014177 0.000006226 -0.000645010 11 16 -0.000242006 0.001592079 -0.000327780 12 8 -0.000263259 -0.000205985 -0.000077293 13 8 -0.000435670 -0.000324585 -0.000020875 14 6 -0.000306705 -0.003402712 0.002081318 15 1 -0.000114630 0.000839478 -0.000499755 16 1 0.000435371 0.000849646 0.000562447 17 6 -0.002098765 -0.001169677 0.001973154 18 1 0.000768682 0.000934104 -0.000164828 19 1 0.000549260 0.000437663 -0.000223936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090472 RMS 0.001139506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001426156 RMS 0.000525444 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.58888 0.00700 0.01067 0.01269 0.01633 Eigenvalues --- 0.02226 0.02423 0.02680 0.03106 0.03240 Eigenvalues --- 0.03399 0.04417 0.04806 0.06697 0.08171 Eigenvalues --- 0.08621 0.09050 0.09728 0.09853 0.10914 Eigenvalues --- 0.11098 0.11152 0.12800 0.13937 0.15142 Eigenvalues --- 0.15560 0.15819 0.16488 0.21105 0.24040 Eigenvalues --- 0.25284 0.25887 0.26271 0.26406 0.26497 Eigenvalues --- 0.27340 0.27938 0.28191 0.32800 0.37472 Eigenvalues --- 0.41178 0.43385 0.46036 0.49403 0.52508 Eigenvalues --- 0.52673 0.53170 0.53648 0.68243 0.79141 Eigenvalues --- 7.11583 Eigenvectors required to have negative eigenvalues: D10 A29 D11 D40 D19 1 -0.27688 -0.27527 0.25685 -0.24180 0.23310 D17 R15 D3 D16 D2 1 0.21889 0.21732 0.21588 0.20950 -0.20737 RFO step: Lambda0=3.231439775D-05 Lambda=-6.15553408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149874 RMS(Int)= 0.00005564 Iteration 2 RMS(Cart)= 0.00007600 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67973 0.00124 0.00000 0.00058 0.00058 2.68031 R2 2.63434 -0.00018 0.00000 -0.00026 -0.00026 2.63408 R3 2.81382 0.00074 0.00000 0.00028 0.00028 2.81410 R4 2.63413 -0.00008 0.00000 -0.00042 -0.00042 2.63371 R5 2.81489 0.00100 0.00000 0.00002 0.00002 2.81490 R6 2.64907 0.00003 0.00000 0.00022 0.00023 2.64930 R7 2.05675 -0.00002 0.00000 -0.00004 -0.00004 2.05671 R8 2.63887 -0.00030 0.00000 -0.00025 -0.00025 2.63862 R9 2.05856 0.00001 0.00000 0.00001 0.00001 2.05857 R10 2.64906 -0.00007 0.00000 0.00026 0.00026 2.64931 R11 2.05866 0.00000 0.00000 0.00001 0.00001 2.05868 R12 2.05696 -0.00001 0.00000 -0.00003 -0.00003 2.05693 R13 2.73293 0.00018 0.00000 0.00024 0.00024 2.73316 R14 2.73340 0.00022 0.00000 -0.00005 -0.00005 2.73335 R15 3.35360 0.00142 0.00000 -0.00173 -0.00173 3.35186 R16 2.09939 -0.00007 0.00000 0.00072 0.00072 2.10011 R17 2.09928 -0.00020 0.00000 -0.00002 -0.00002 2.09925 R18 2.09757 0.00029 0.00000 0.00035 0.00035 2.09791 R19 2.09405 0.00041 0.00000 -0.00001 -0.00001 2.09404 A1 2.09533 0.00002 0.00000 -0.00023 -0.00024 2.09509 A2 2.01535 0.00072 0.00000 -0.00027 -0.00026 2.01509 A3 2.17196 -0.00072 0.00000 0.00048 0.00048 2.17244 A4 2.09790 -0.00048 0.00000 0.00034 0.00033 2.09823 A5 2.01342 0.00104 0.00000 -0.00081 -0.00081 2.01261 A6 2.16940 -0.00048 0.00000 0.00084 0.00084 2.17024 A7 2.08374 0.00022 0.00000 -0.00022 -0.00022 2.08352 A8 2.10180 -0.00016 0.00000 0.00029 0.00029 2.10208 A9 2.09762 -0.00007 0.00000 -0.00004 -0.00004 2.09758 A10 2.10207 0.00013 0.00000 0.00005 0.00005 2.10213 A11 2.08693 -0.00005 0.00000 -0.00011 -0.00011 2.08681 A12 2.09417 -0.00008 0.00000 0.00006 0.00006 2.09423 A13 2.10251 0.00003 0.00000 0.00014 0.00014 2.10265 A14 2.09397 -0.00002 0.00000 0.00002 0.00002 2.09399 A15 2.08666 -0.00001 0.00000 -0.00014 -0.00014 2.08652 A16 2.08477 0.00008 0.00000 -0.00004 -0.00005 2.08472 A17 2.10033 -0.00002 0.00000 0.00023 0.00024 2.10056 A18 2.09805 -0.00006 0.00000 -0.00019 -0.00018 2.09787 A19 2.07660 -0.00015 0.00000 -0.00126 -0.00126 2.07534 A20 1.91068 -0.00025 0.00000 -0.00061 -0.00061 1.91007 A21 1.91011 -0.00024 0.00000 0.00120 0.00120 1.91131 A22 1.83903 0.00088 0.00000 0.00161 0.00161 1.84065 A23 1.94388 -0.00020 0.00000 -0.00070 -0.00070 1.94319 A24 1.95709 -0.00063 0.00000 0.00018 0.00017 1.95726 A25 1.96841 -0.00087 0.00000 -0.00002 -0.00002 1.96840 A26 1.96269 -0.00007 0.00000 0.00187 0.00187 1.96456 A27 1.79654 0.00081 0.00000 -0.00301 -0.00301 1.79353 A28 1.95025 -0.00086 0.00000 -0.00130 -0.00131 1.94894 A29 1.95603 -0.00104 0.00000 -0.00048 -0.00049 1.95555 A30 1.82495 -0.00011 0.00000 -0.00289 -0.00289 1.82205 D1 -0.00682 0.00030 0.00000 0.00803 0.00803 0.00121 D2 -3.07617 -0.00078 0.00000 0.00247 0.00248 -3.07370 D3 3.10094 0.00100 0.00000 0.00733 0.00733 3.10828 D4 0.03159 -0.00008 0.00000 0.00178 0.00178 0.03337 D5 0.00306 -0.00005 0.00000 -0.00703 -0.00703 -0.00397 D6 -3.12909 -0.00010 0.00000 -0.00755 -0.00755 -3.13663 D7 -3.10150 -0.00085 0.00000 -0.00625 -0.00625 -3.10775 D8 0.04954 -0.00090 0.00000 -0.00677 -0.00677 0.04277 D9 2.09214 0.00067 0.00000 0.00922 0.00922 2.10137 D10 -2.14924 -0.00072 0.00000 0.00440 0.00440 -2.14483 D11 -1.08496 0.00143 0.00000 0.00848 0.00848 -1.07648 D12 0.95685 0.00004 0.00000 0.00366 0.00366 0.96051 D13 0.01006 -0.00039 0.00000 -0.00498 -0.00498 0.00507 D14 -3.13997 -0.00027 0.00000 -0.00029 -0.00029 -3.14025 D15 3.07262 0.00086 0.00000 0.00102 0.00102 3.07365 D16 -0.07740 0.00098 0.00000 0.00572 0.00572 -0.07168 D17 -0.02848 0.00096 0.00000 -0.01200 -0.01200 -0.04048 D18 2.11137 0.00035 0.00000 -0.01139 -0.01139 2.09998 D19 -2.16902 0.00084 0.00000 -0.01547 -0.01547 -2.18448 D20 -3.09450 -0.00018 0.00000 -0.01778 -0.01778 -3.11228 D21 -0.95465 -0.00078 0.00000 -0.01717 -0.01717 -0.97182 D22 1.04815 -0.00030 0.00000 -0.02125 -0.02125 1.02690 D23 -0.00971 0.00023 0.00000 0.00108 0.00108 -0.00864 D24 3.13789 0.00011 0.00000 0.00033 0.00033 3.13823 D25 3.14029 0.00011 0.00000 -0.00361 -0.00361 3.13668 D26 0.00471 -0.00001 0.00000 -0.00435 -0.00435 0.00036 D27 0.00606 0.00001 0.00000 -0.00014 -0.00014 0.00592 D28 -3.12577 -0.00024 0.00000 -0.00265 -0.00265 -3.12841 D29 -3.14157 0.00014 0.00000 0.00061 0.00061 -3.14096 D30 0.00979 -0.00012 0.00000 -0.00190 -0.00190 0.00789 D31 -0.00270 -0.00011 0.00000 0.00314 0.00314 0.00044 D32 3.12946 -0.00005 0.00000 0.00366 0.00366 3.13312 D33 3.12916 0.00014 0.00000 0.00564 0.00564 3.13480 D34 -0.02186 0.00020 0.00000 0.00616 0.00616 -0.01570 D35 2.00776 0.00023 0.00000 0.01651 0.01651 2.02427 D36 -0.11626 0.00039 0.00000 0.01631 0.01631 -0.09996 D37 -2.13850 -0.00001 0.00000 0.01890 0.01890 -2.11959 D38 -1.97070 -0.00036 0.00000 0.01531 0.01531 -1.95539 D39 2.18847 -0.00020 0.00000 0.01511 0.01511 2.20357 D40 0.16623 -0.00060 0.00000 0.01770 0.01770 0.18394 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.038484 0.001800 NO RMS Displacement 0.011494 0.001200 NO Predicted change in Energy=-1.473608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763074 0.710988 -0.011368 2 6 0 0.715332 -0.706511 -0.024094 3 6 0 1.895330 -1.448130 -0.026769 4 6 0 3.127648 -0.779858 -0.010571 5 6 0 3.175665 0.615587 -0.002311 6 6 0 1.992539 1.367715 -0.002940 7 1 0 1.862891 -2.535956 -0.037777 8 1 0 4.051845 -1.356521 -0.009423 9 1 0 4.137493 1.127146 -0.002163 10 1 0 2.035126 2.455267 0.011493 11 16 0 -1.762591 0.083281 -0.123130 12 8 0 -2.462764 0.137141 -1.387536 13 8 0 -2.531083 0.083421 1.102252 14 6 0 -0.648598 -1.296985 -0.123569 15 1 0 -0.749514 -1.931125 -1.030618 16 1 0 -0.856209 -2.012513 0.700426 17 6 0 -0.558304 1.396332 -0.054447 18 1 0 -0.714569 2.041567 0.835343 19 1 0 -0.639407 2.089564 -0.915129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418360 0.000000 3 C 2.438038 1.393701 0.000000 4 C 2.795323 2.413469 1.401948 0.000000 5 C 2.414494 2.793145 2.428741 1.396296 0.000000 6 C 1.393896 2.436005 2.817623 2.429115 1.401957 7 H 3.428256 2.159618 1.088365 2.164309 3.414214 8 H 3.884663 3.399272 2.158529 1.089349 2.157997 9 H 3.399997 3.882521 3.414666 2.157897 1.089406 10 H 2.158970 3.426364 3.906087 3.414692 2.164588 11 S 2.604897 2.602629 3.966723 4.967103 4.968332 12 O 3.553754 3.559637 4.832986 5.830062 5.825774 13 O 3.533478 3.525884 4.818037 5.831370 5.836972 14 C 2.457105 1.489583 2.550252 3.813165 4.277573 15 H 3.210538 2.158366 2.869878 4.171127 4.790636 16 H 3.247489 2.168019 2.901432 4.230375 4.863821 17 C 1.489158 2.458662 3.756601 4.280651 3.815076 18 H 2.161201 3.214838 4.442161 4.841347 4.227174 19 H 2.164304 3.232228 4.441774 4.821049 4.190540 6 7 8 9 10 6 C 0.000000 7 H 3.905979 0.000000 8 H 3.415003 2.486642 0.000000 9 H 2.158402 4.312006 2.485154 0.000000 10 H 1.088481 4.994437 4.312461 2.486773 0.000000 11 S 3.970544 4.473456 5.991128 5.992936 4.479631 12 O 4.825054 5.261044 6.824247 6.816360 5.249953 13 O 4.830530 5.240975 6.829656 6.839518 5.259818 14 C 3.753770 2.801782 4.702205 5.366360 4.615194 15 H 4.411046 2.859408 4.942272 5.856072 5.299118 16 H 4.476163 2.865735 5.002319 5.940383 5.366145 17 C 2.551523 4.617938 5.369702 4.703797 2.802065 18 H 2.912942 5.325350 5.914333 5.008002 2.900121 19 H 2.877551 5.331668 5.890981 4.957674 2.854032 11 12 13 14 15 11 S 0.000000 12 O 1.446328 0.000000 13 O 1.446424 2.491304 0.000000 14 C 1.773729 2.635437 2.636648 0.000000 15 H 2.430574 2.709306 3.432422 1.111331 0.000000 16 H 2.427371 3.400237 2.712860 1.110878 1.736238 17 C 1.783011 2.643796 2.636958 2.695717 3.472958 18 H 2.419071 3.409430 2.684269 3.474161 4.389227 19 H 2.431866 2.712887 3.416559 3.477840 4.023854 16 17 18 19 16 H 0.000000 17 C 3.504113 0.000000 18 H 4.058797 1.110168 0.000000 19 H 4.414075 1.108116 1.752742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698129 0.711222 0.032243 2 6 0 0.697967 -0.707125 0.038256 3 6 0 1.901878 -1.408845 0.014004 4 6 0 3.110939 -0.699588 -0.010140 5 6 0 3.112006 0.696670 -0.020351 6 6 0 1.904531 1.408745 0.000549 7 1 0 1.905918 -2.497198 0.017267 8 1 0 4.053806 -1.244962 -0.025944 9 1 0 4.055701 1.240059 -0.051562 10 1 0 1.910727 2.497208 0.000449 11 16 0 -1.806934 -0.002002 -0.005958 12 8 0 -2.540679 0.011713 -1.252270 13 8 0 -2.543357 -0.011375 1.238926 14 6 0 -0.647347 -1.344135 -0.018375 15 1 0 -0.749990 -1.993218 -0.914596 16 1 0 -0.809507 -2.055260 0.819512 17 6 0 -0.646306 1.351373 0.015135 18 1 0 -0.801429 2.002717 0.900664 19 1 0 -0.772787 2.030079 -0.851630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5282780 0.6761963 0.6003757 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 341.0021532701 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 -0.000839 0.000083 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101330625208 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180532 0.000624923 -0.001887946 2 6 0.000465520 -0.000345209 -0.004497433 3 6 -0.000008173 0.000086647 0.001732029 4 6 -0.000002344 0.000244003 0.000149017 5 6 -0.000002888 -0.000190422 -0.000086215 6 6 -0.000260320 0.000078245 0.001818423 7 1 -0.000047294 0.000015424 -0.000211853 8 1 0.000015541 0.000005024 -0.000046227 9 1 0.000004412 -0.000006732 0.000246546 10 1 0.000009936 0.000003261 -0.000492969 11 16 0.000038926 0.002252336 -0.000472714 12 8 -0.000068718 -0.000063863 -0.000050553 13 8 -0.000334958 -0.000294919 0.000005864 14 6 -0.000090293 -0.004032146 0.001958288 15 1 -0.000099899 0.000968619 -0.000500740 16 1 0.000387899 0.000961223 0.000702649 17 6 -0.002164873 -0.001204074 0.002098142 18 1 0.000657373 0.000769783 -0.000166280 19 1 0.000319619 0.000127878 -0.000298029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497433 RMS 0.001131323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001702464 RMS 0.000513601 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47847 0.00463 0.00835 0.01268 0.01363 Eigenvalues --- 0.01962 0.02217 0.02654 0.03104 0.03155 Eigenvalues --- 0.03359 0.04462 0.04759 0.05431 0.07782 Eigenvalues --- 0.08594 0.09002 0.09803 0.09874 0.10914 Eigenvalues --- 0.11098 0.11152 0.12832 0.13946 0.15092 Eigenvalues --- 0.15614 0.15864 0.16478 0.21151 0.24041 Eigenvalues --- 0.25281 0.25962 0.26265 0.26433 0.26502 Eigenvalues --- 0.27363 0.27955 0.28191 0.32919 0.37411 Eigenvalues --- 0.41259 0.43511 0.46212 0.49389 0.52483 Eigenvalues --- 0.52676 0.53157 0.53634 0.68248 0.78793 Eigenvalues --- 7.11854 Eigenvectors required to have negative eigenvalues: A29 D11 D2 D15 D40 1 -0.31236 0.27947 -0.24590 0.23612 -0.23178 D16 D10 D19 R15 A24 1 0.22659 -0.22625 0.22387 0.20897 -0.19872 RFO step: Lambda0=2.121908412D-05 Lambda=-3.07445989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00974332 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68031 0.00024 0.00000 -0.00027 -0.00027 2.68004 R2 2.63408 -0.00026 0.00000 -0.00014 -0.00014 2.63394 R3 2.81410 0.00087 0.00000 0.00014 0.00014 2.81424 R4 2.63371 -0.00020 0.00000 0.00015 0.00015 2.63386 R5 2.81490 0.00013 0.00000 -0.00017 -0.00017 2.81473 R6 2.64930 0.00013 0.00000 0.00003 0.00003 2.64933 R7 2.05671 -0.00001 0.00000 -0.00001 -0.00001 2.05670 R8 2.63862 -0.00003 0.00000 0.00003 0.00003 2.63865 R9 2.05857 0.00001 0.00000 0.00000 0.00000 2.05857 R10 2.64931 0.00008 0.00000 0.00000 0.00000 2.64931 R11 2.05868 0.00000 0.00000 -0.00001 -0.00001 2.05867 R12 2.05693 0.00000 0.00000 -0.00001 -0.00001 2.05692 R13 2.73316 0.00008 0.00000 0.00002 0.00002 2.73318 R14 2.73335 0.00018 0.00000 -0.00011 -0.00011 2.73323 R15 3.35186 0.00170 0.00000 0.00082 0.00082 3.35269 R16 2.10011 -0.00013 0.00000 0.00024 0.00024 2.10035 R17 2.09925 -0.00017 0.00000 -0.00046 -0.00046 2.09880 R18 2.09791 0.00022 0.00000 -0.00011 -0.00011 2.09780 R19 2.09404 0.00029 0.00000 0.00009 0.00009 2.09413 A1 2.09509 0.00014 0.00000 0.00045 0.00045 2.09554 A2 2.01509 -0.00051 0.00000 -0.00062 -0.00063 2.01446 A3 2.17244 0.00039 0.00000 0.00028 0.00028 2.17273 A4 2.09823 0.00006 0.00000 -0.00029 -0.00029 2.09794 A5 2.01261 -0.00115 0.00000 0.00060 0.00060 2.01321 A6 2.17024 0.00115 0.00000 -0.00012 -0.00012 2.17012 A7 2.08352 -0.00019 0.00000 0.00001 0.00001 2.08353 A8 2.10208 0.00005 0.00000 0.00001 0.00001 2.10209 A9 2.09758 0.00015 0.00000 -0.00002 -0.00002 2.09756 A10 2.10213 0.00010 0.00000 0.00007 0.00007 2.10220 A11 2.08681 -0.00004 0.00000 -0.00005 -0.00005 2.08676 A12 2.09423 -0.00006 0.00000 -0.00002 -0.00001 2.09422 A13 2.10265 0.00008 0.00000 -0.00005 -0.00005 2.10260 A14 2.09399 -0.00005 0.00000 0.00003 0.00003 2.09402 A15 2.08652 -0.00003 0.00000 0.00002 0.00002 2.08653 A16 2.08472 -0.00019 0.00000 -0.00020 -0.00020 2.08452 A17 2.10056 0.00010 0.00000 0.00004 0.00004 2.10061 A18 2.09787 0.00008 0.00000 0.00015 0.00015 2.09801 A19 2.07534 -0.00005 0.00000 0.00056 0.00056 2.07590 A20 1.91007 -0.00012 0.00000 -0.00001 -0.00001 1.91006 A21 1.91131 -0.00026 0.00000 0.00006 0.00006 1.91137 A22 1.84065 -0.00148 0.00000 -0.00081 -0.00081 1.83984 A23 1.94319 0.00045 0.00000 -0.00134 -0.00134 1.94185 A24 1.95726 0.00016 0.00000 0.00217 0.00217 1.95943 A25 1.96840 -0.00028 0.00000 -0.00087 -0.00087 1.96753 A26 1.96456 0.00063 0.00000 0.00139 0.00139 1.96595 A27 1.79353 0.00061 0.00000 -0.00049 -0.00049 1.79304 A28 1.94894 -0.00070 0.00000 -0.00006 -0.00006 1.94888 A29 1.95555 -0.00074 0.00000 -0.00015 -0.00015 1.95540 A30 1.82205 -0.00001 0.00000 0.00005 0.00005 1.82210 D1 0.00121 0.00022 0.00000 0.00420 0.00420 0.00541 D2 -3.07370 -0.00080 0.00000 0.00114 0.00114 -3.07256 D3 3.10828 0.00101 0.00000 0.00770 0.00770 3.11598 D4 0.03337 -0.00001 0.00000 0.00464 0.00464 0.03801 D5 -0.00397 0.00000 0.00000 -0.00123 -0.00123 -0.00520 D6 -3.13663 -0.00002 0.00000 0.00007 0.00007 -3.13656 D7 -3.10775 -0.00085 0.00000 -0.00504 -0.00504 -3.11279 D8 0.04277 -0.00087 0.00000 -0.00374 -0.00374 0.03903 D9 2.10137 0.00050 0.00000 0.00630 0.00630 2.10767 D10 -2.14483 -0.00045 0.00000 0.00623 0.00623 -2.13860 D11 -1.07648 0.00133 0.00000 0.00998 0.00998 -1.06650 D12 0.96051 0.00038 0.00000 0.00990 0.00990 0.97041 D13 0.00507 -0.00030 0.00000 -0.00388 -0.00388 0.00119 D14 -3.14025 -0.00024 0.00000 -0.00322 -0.00322 3.13971 D15 3.07365 0.00072 0.00000 -0.00051 -0.00051 3.07314 D16 -0.07168 0.00077 0.00000 0.00016 0.00015 -0.07153 D17 -0.04048 0.00105 0.00000 -0.01192 -0.01192 -0.05240 D18 2.09998 0.00002 0.00000 -0.01426 -0.01426 2.08572 D19 -2.18448 0.00116 0.00000 -0.01437 -0.01437 -2.19886 D20 -3.11228 0.00004 0.00000 -0.01511 -0.01511 -3.12739 D21 -0.97182 -0.00099 0.00000 -0.01746 -0.01746 -0.98928 D22 1.02690 0.00015 0.00000 -0.01757 -0.01757 1.00933 D23 -0.00864 0.00017 0.00000 0.00066 0.00066 -0.00798 D24 3.13823 0.00009 0.00000 0.00019 0.00019 3.13842 D25 3.13668 0.00012 0.00000 0.00000 0.00000 3.13668 D26 0.00036 0.00003 0.00000 -0.00047 -0.00047 -0.00011 D27 0.00592 0.00004 0.00000 0.00231 0.00231 0.00824 D28 -3.12841 -0.00017 0.00000 0.00278 0.00278 -3.12564 D29 -3.14096 0.00013 0.00000 0.00279 0.00279 -3.13818 D30 0.00789 -0.00009 0.00000 0.00325 0.00325 0.01113 D31 0.00044 -0.00013 0.00000 -0.00200 -0.00200 -0.00156 D32 3.13312 -0.00011 0.00000 -0.00330 -0.00330 3.12982 D33 3.13480 0.00008 0.00000 -0.00246 -0.00246 3.13234 D34 -0.01570 0.00010 0.00000 -0.00376 -0.00376 -0.01946 D35 2.02427 -0.00001 0.00000 0.01182 0.01182 2.03608 D36 -0.09996 0.00058 0.00000 0.01451 0.01451 -0.08545 D37 -2.11959 -0.00043 0.00000 0.01478 0.01478 -2.10481 D38 -1.95539 -0.00039 0.00000 0.01260 0.01260 -1.94279 D39 2.20357 0.00021 0.00000 0.01529 0.01529 2.21886 D40 0.18394 -0.00081 0.00000 0.01556 0.01556 0.19950 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.032699 0.001800 NO RMS Displacement 0.009745 0.001200 NO Predicted change in Energy=-4.809434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763326 0.711069 -0.016291 2 6 0 0.715066 -0.706278 -0.027983 3 6 0 1.895026 -1.448091 -0.022449 4 6 0 3.127382 -0.779918 -0.003787 5 6 0 3.175669 0.615556 -0.000437 6 6 0 1.992662 1.367849 -0.005730 7 1 0 1.862496 -2.535940 -0.029613 8 1 0 4.051447 -1.356747 0.003594 9 1 0 4.137578 1.126952 -0.000948 10 1 0 2.035193 2.455404 0.007987 11 16 0 -1.762866 0.083215 -0.115477 12 8 0 -2.476482 0.140218 -1.372218 13 8 0 -2.517520 0.080571 1.118402 14 6 0 -0.648328 -1.297079 -0.131440 15 1 0 -0.749248 -1.920013 -1.046374 16 1 0 -0.855280 -2.023145 0.683122 17 6 0 -0.558358 1.396062 -0.058100 18 1 0 -0.710860 2.046827 0.828234 19 1 0 -0.642996 2.083897 -0.922824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418216 0.000000 3 C 2.437777 1.393781 0.000000 4 C 2.794989 2.413562 1.401965 0.000000 5 C 2.414285 2.793308 2.428821 1.396313 0.000000 6 C 1.393822 2.436134 2.817682 2.429093 1.401954 7 H 3.428035 2.159690 1.088359 2.164306 3.414265 8 H 3.884327 3.399345 2.158511 1.089349 2.158004 9 H 3.399819 3.882660 3.414725 2.157928 1.089401 10 H 2.158922 3.426407 3.906130 3.414722 2.164670 11 S 2.604934 2.602134 3.966577 4.967092 4.968475 12 O 3.558197 3.565039 4.843004 5.841451 5.835627 13 O 3.528315 3.518941 4.807174 5.819337 5.826698 14 C 2.457373 1.489493 2.550164 3.813101 4.277649 15 H 3.204925 2.157426 2.874599 4.173137 4.788326 16 H 3.253458 2.169285 2.897016 4.228364 4.866060 17 C 1.489231 2.458118 3.756271 4.280481 3.815163 18 H 2.161179 3.216513 4.441707 4.838889 4.223782 19 H 2.164301 3.229574 4.441528 4.823050 4.193927 6 7 8 9 10 6 C 0.000000 7 H 3.906031 0.000000 8 H 3.414982 2.486586 0.000000 9 H 2.158406 4.312030 2.485196 0.000000 10 H 1.088473 4.994473 4.312516 2.486943 0.000000 11 S 3.970682 4.473320 5.991152 5.993141 4.479707 12 O 4.831937 5.271730 6.837223 6.826406 5.255499 13 O 4.823122 5.229590 6.816158 6.829216 5.253576 14 C 3.753994 2.801674 4.702093 5.366362 4.615393 15 H 4.405797 2.869560 4.946349 5.853032 5.292359 16 H 4.481532 2.856091 4.998181 5.943037 5.372899 17 C 2.551713 4.617573 5.369549 4.703987 2.802335 18 H 2.909560 5.325393 5.911337 5.004104 2.894917 19 H 2.881055 5.330873 5.893562 4.961802 2.859567 11 12 13 14 15 11 S 0.000000 12 O 1.446339 0.000000 13 O 1.446364 2.491673 0.000000 14 C 1.774165 2.635812 2.637026 0.000000 15 H 2.430414 2.708148 3.437351 1.111457 0.000000 16 H 2.428626 3.396007 2.716272 1.110636 1.735810 17 C 1.782610 2.642584 2.636853 2.695641 3.465469 18 H 2.419314 3.405080 2.685961 3.479452 4.387647 19 H 2.430771 2.709523 3.419614 3.472364 4.007225 16 17 18 19 16 H 0.000000 17 C 3.511203 0.000000 18 H 4.075118 1.110108 0.000000 19 H 4.414965 1.108164 1.752764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698199 0.711172 0.026031 2 6 0 0.697580 -0.707038 0.030385 3 6 0 1.901705 -1.408778 0.014026 4 6 0 3.110866 -0.699509 -0.005278 5 6 0 3.112044 0.696748 -0.017742 6 6 0 1.904528 1.408861 -0.001176 7 1 0 1.905780 -2.497118 0.019064 8 1 0 4.053791 -1.244924 -0.015086 9 1 0 4.055818 1.240056 -0.047775 10 1 0 1.910616 2.497317 0.000090 11 16 0 -1.807018 -0.002076 -0.003068 12 8 0 -2.553054 0.016771 -1.242007 13 8 0 -2.530366 -0.016066 1.249346 14 6 0 -0.647218 -1.344333 -0.032591 15 1 0 -0.749659 -1.980600 -0.938133 16 1 0 -0.809286 -2.067675 0.794465 17 6 0 -0.646503 1.350967 0.010284 18 1 0 -0.798910 2.006231 0.893313 19 1 0 -0.775720 2.025762 -0.859189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5283351 0.6762423 0.6004165 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 341.0074647069 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000955 -0.000649 -0.000007 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101335131166 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967684 0.000681719 -0.001737933 2 6 0.000687972 -0.000576548 -0.004193829 3 6 -0.000014541 0.000122862 0.001559034 4 6 -0.000020538 0.000230348 0.000151195 5 6 -0.000002187 -0.000191574 -0.000166941 6 6 -0.000220369 0.000079047 0.001844144 7 1 -0.000048473 0.000015610 -0.000220431 8 1 0.000017313 0.000006923 -0.000072471 9 1 0.000005245 -0.000008208 0.000323563 10 1 0.000017252 0.000002622 -0.000536427 11 16 0.000105833 0.002044975 -0.000356991 12 8 -0.000121772 -0.000132045 -0.000066229 13 8 -0.000393158 -0.000303863 -0.000044235 14 6 -0.000243534 -0.003848478 0.001681309 15 1 -0.000128850 0.000934559 -0.000471323 16 1 0.000427446 0.001043033 0.000795563 17 6 -0.002025725 -0.001039487 0.001956220 18 1 0.000647678 0.000752421 -0.000149533 19 1 0.000342722 0.000186084 -0.000294685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193829 RMS 0.001066919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001504638 RMS 0.000461973 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45096 0.00239 0.00803 0.01261 0.01341 Eigenvalues --- 0.02009 0.02228 0.02663 0.03039 0.03116 Eigenvalues --- 0.03378 0.04368 0.04718 0.05322 0.07705 Eigenvalues --- 0.08606 0.08999 0.09798 0.09926 0.10914 Eigenvalues --- 0.11098 0.11153 0.12892 0.13963 0.15102 Eigenvalues --- 0.15634 0.15891 0.16482 0.21310 0.24197 Eigenvalues --- 0.25297 0.26080 0.26261 0.26465 0.26531 Eigenvalues --- 0.27447 0.28046 0.28192 0.33227 0.37380 Eigenvalues --- 0.41305 0.43091 0.46237 0.49362 0.52470 Eigenvalues --- 0.52680 0.53160 0.53637 0.68250 0.78964 Eigenvalues --- 7.10542 Eigenvectors required to have negative eigenvalues: A29 D11 D16 D2 D15 1 -0.32517 0.27072 0.25226 -0.25197 0.24452 D21 A25 A24 D17 R15 1 -0.21556 -0.20103 -0.20101 0.19777 0.18738 RFO step: Lambda0=2.499582616D-05 Lambda=-2.17440020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846917 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68004 0.00056 0.00000 -0.00012 -0.00012 2.67992 R2 2.63394 -0.00019 0.00000 0.00023 0.00023 2.63418 R3 2.81424 0.00083 0.00000 -0.00053 -0.00053 2.81371 R4 2.63386 -0.00019 0.00000 -0.00002 -0.00002 2.63385 R5 2.81473 0.00032 0.00000 -0.00003 -0.00003 2.81471 R6 2.64933 0.00008 0.00000 -0.00005 -0.00005 2.64928 R7 2.05670 -0.00001 0.00000 0.00000 0.00000 2.05670 R8 2.63865 -0.00009 0.00000 0.00008 0.00008 2.63873 R9 2.05857 0.00001 0.00000 -0.00001 -0.00001 2.05856 R10 2.64931 0.00005 0.00000 -0.00003 -0.00003 2.64928 R11 2.05867 0.00000 0.00000 -0.00001 -0.00001 2.05866 R12 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 R13 2.73318 0.00011 0.00000 -0.00029 -0.00029 2.73289 R14 2.73323 0.00017 0.00000 0.00017 0.00017 2.73340 R15 3.35269 0.00150 0.00000 0.00079 0.00079 3.35347 R16 2.10035 -0.00012 0.00000 -0.00069 -0.00069 2.09966 R17 2.09880 -0.00018 0.00000 0.00033 0.00033 2.09913 R18 2.09780 0.00023 0.00000 0.00012 0.00012 2.09792 R19 2.09413 0.00032 0.00000 -0.00018 -0.00018 2.09394 A1 2.09554 0.00003 0.00000 -0.00030 -0.00030 2.09524 A2 2.01446 -0.00008 0.00000 0.00102 0.00102 2.01547 A3 2.17273 0.00008 0.00000 -0.00062 -0.00062 2.17210 A4 2.09794 -0.00002 0.00000 0.00028 0.00028 2.09821 A5 2.01321 -0.00072 0.00000 -0.00055 -0.00055 2.01266 A6 2.17012 0.00079 0.00000 0.00017 0.00017 2.17029 A7 2.08353 -0.00009 0.00000 -0.00005 -0.00005 2.08348 A8 2.10209 -0.00001 0.00000 -0.00006 -0.00006 2.10203 A9 2.09756 0.00010 0.00000 0.00011 0.00011 2.09767 A10 2.10220 0.00010 0.00000 -0.00006 -0.00006 2.10214 A11 2.08676 -0.00004 0.00000 0.00001 0.00001 2.08677 A12 2.09422 -0.00007 0.00000 0.00005 0.00005 2.09427 A13 2.10260 0.00008 0.00000 0.00000 0.00000 2.10260 A14 2.09402 -0.00005 0.00000 0.00003 0.00003 2.09406 A15 2.08653 -0.00003 0.00000 -0.00005 -0.00005 2.08648 A16 2.08452 -0.00010 0.00000 0.00012 0.00012 2.08464 A17 2.10061 0.00007 0.00000 -0.00002 -0.00002 2.10059 A18 2.09801 0.00003 0.00000 -0.00012 -0.00012 2.09789 A19 2.07590 -0.00010 0.00000 0.00084 0.00084 2.07674 A20 1.91006 -0.00024 0.00000 0.00087 0.00087 1.91094 A21 1.91137 -0.00019 0.00000 -0.00171 -0.00171 1.90966 A22 1.83984 -0.00091 0.00000 -0.00056 -0.00057 1.83927 A23 1.94185 0.00034 0.00000 -0.00099 -0.00099 1.94086 A24 1.95943 -0.00010 0.00000 0.00111 0.00111 1.96054 A25 1.96753 -0.00047 0.00000 0.00261 0.00261 1.97014 A26 1.96595 0.00047 0.00000 -0.00297 -0.00297 1.96298 A27 1.79304 0.00071 0.00000 0.00086 0.00086 1.79390 A28 1.94888 -0.00071 0.00000 0.00071 0.00071 1.94960 A29 1.95540 -0.00076 0.00000 0.00254 0.00254 1.95793 A30 1.82210 -0.00002 0.00000 -0.00027 -0.00027 1.82183 D1 0.00541 0.00016 0.00000 0.00047 0.00047 0.00588 D2 -3.07256 -0.00081 0.00000 0.00224 0.00224 -3.07031 D3 3.11598 0.00091 0.00000 0.00369 0.00369 3.11967 D4 0.03801 -0.00006 0.00000 0.00547 0.00547 0.04348 D5 -0.00520 0.00002 0.00000 0.00178 0.00178 -0.00342 D6 -3.13656 -0.00002 0.00000 0.00330 0.00330 -3.13326 D7 -3.11279 -0.00079 0.00000 -0.00178 -0.00178 -3.11457 D8 0.03903 -0.00084 0.00000 -0.00026 -0.00026 0.03877 D9 2.10767 0.00049 0.00000 -0.01214 -0.01214 2.09553 D10 -2.13860 -0.00048 0.00000 -0.01036 -0.01036 -2.14896 D11 -1.06650 0.00128 0.00000 -0.00874 -0.00874 -1.07524 D12 0.97041 0.00030 0.00000 -0.00697 -0.00697 0.96345 D13 0.00119 -0.00026 0.00000 -0.00111 -0.00111 0.00008 D14 3.13971 -0.00022 0.00000 -0.00277 -0.00277 3.13694 D15 3.07314 0.00074 0.00000 -0.00308 -0.00308 3.07006 D16 -0.07153 0.00078 0.00000 -0.00474 -0.00474 -0.07627 D17 -0.05240 0.00106 0.00000 0.00448 0.00448 -0.04792 D18 2.08572 0.00011 0.00000 0.00673 0.00673 2.09244 D19 -2.19886 0.00114 0.00000 0.00786 0.00786 -2.19100 D20 -3.12739 0.00008 0.00000 0.00634 0.00633 -3.12106 D21 -0.98928 -0.00087 0.00000 0.00859 0.00858 -0.98069 D22 1.00933 0.00016 0.00000 0.00971 0.00972 1.01905 D23 -0.00798 0.00017 0.00000 -0.00051 -0.00051 -0.00849 D24 3.13842 0.00008 0.00000 -0.00112 -0.00112 3.13730 D25 3.13668 0.00013 0.00000 0.00115 0.00115 3.13783 D26 -0.00011 0.00004 0.00000 0.00054 0.00054 0.00043 D27 0.00824 0.00002 0.00000 0.00279 0.00279 0.01103 D28 -3.12564 -0.00020 0.00000 0.00482 0.00482 -3.12081 D29 -3.13818 0.00011 0.00000 0.00340 0.00340 -3.13477 D30 0.01113 -0.00011 0.00000 0.00544 0.00544 0.01657 D31 -0.00156 -0.00011 0.00000 -0.00341 -0.00341 -0.00497 D32 3.12982 -0.00007 0.00000 -0.00492 -0.00492 3.12489 D33 3.13234 0.00011 0.00000 -0.00543 -0.00543 3.12691 D34 -0.01946 0.00015 0.00000 -0.00695 -0.00695 -0.02641 D35 2.03608 0.00009 0.00000 -0.01084 -0.01084 2.02525 D36 -0.08545 0.00055 0.00000 -0.01076 -0.01076 -0.09621 D37 -2.10481 -0.00036 0.00000 -0.01161 -0.01161 -2.11642 D38 -1.94279 -0.00038 0.00000 -0.01039 -0.01039 -1.95318 D39 2.21886 0.00008 0.00000 -0.01031 -0.01031 2.20855 D40 0.19950 -0.00083 0.00000 -0.01116 -0.01116 0.18834 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.026413 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy= 1.607612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762882 0.710494 -0.015589 2 6 0 0.715233 -0.706824 -0.025493 3 6 0 1.895315 -1.448433 -0.020785 4 6 0 3.127543 -0.779974 -0.006083 5 6 0 3.175461 0.615558 -0.006441 6 6 0 1.992252 1.367516 -0.008179 7 1 0 1.862867 -2.536306 -0.023986 8 1 0 4.051735 -1.356582 0.001705 9 1 0 4.137181 1.127233 -0.014568 10 1 0 2.034637 2.455060 0.007259 11 16 0 -1.761632 0.084212 -0.122303 12 8 0 -2.462505 0.144883 -1.385846 13 8 0 -2.527636 0.078833 1.104657 14 6 0 -0.648188 -1.297578 -0.128651 15 1 0 -0.745681 -1.926767 -1.039226 16 1 0 -0.859586 -2.016933 0.690945 17 6 0 -0.558380 1.396040 -0.051301 18 1 0 -0.711838 2.038442 0.841025 19 1 0 -0.645756 2.091536 -0.909475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418153 0.000000 3 C 2.437909 1.393772 0.000000 4 C 2.795211 2.413496 1.401941 0.000000 5 C 2.414463 2.793166 2.428794 1.396355 0.000000 6 C 1.393946 2.435973 2.817646 2.429116 1.401937 7 H 3.428082 2.159646 1.088361 2.164353 3.414302 8 H 3.884540 3.399290 2.158492 1.089343 2.158068 9 H 3.399937 3.882475 3.414682 2.157980 1.089396 10 H 2.159027 3.426283 3.906080 3.414684 2.164586 11 S 2.603226 2.601917 3.966430 4.966322 4.966954 12 O 3.549738 3.560054 4.836594 5.831616 5.823311 13 O 3.532910 3.522882 4.812656 5.826863 5.835060 14 C 2.456879 1.489480 2.550256 3.813015 4.277302 15 H 3.206047 2.156429 2.870695 4.169458 4.785960 16 H 3.251223 2.170190 2.901591 4.232388 4.868055 17 C 1.488953 2.458616 3.756671 4.280550 3.814804 18 H 2.161489 3.213079 4.438273 4.837552 4.225386 19 H 2.165772 3.234893 4.447268 4.826952 4.194720 6 7 8 9 10 6 C 0.000000 7 H 3.905998 0.000000 8 H 3.415008 2.486675 0.000000 9 H 2.158356 4.312089 2.485337 0.000000 10 H 1.088479 4.994419 4.312462 2.486824 0.000000 11 S 3.968821 4.473676 5.990534 5.991285 4.477652 12 O 4.820545 5.268043 6.827519 6.811848 5.244230 13 O 4.829958 5.233479 6.823858 6.838976 5.259760 14 C 3.753554 2.801929 4.702101 5.365863 4.615010 15 H 4.405864 2.864747 4.942050 5.849717 5.293932 16 H 4.480653 2.862276 5.003218 5.945688 5.370538 17 C 2.551156 4.618065 5.369627 4.703393 2.801552 18 H 2.912626 5.320308 5.909507 5.007527 2.900321 19 H 2.880212 5.337996 5.897981 4.960567 2.856056 11 12 13 14 15 11 S 0.000000 12 O 1.446183 0.000000 13 O 1.446452 2.492230 0.000000 14 C 1.774581 2.636850 2.635882 0.000000 15 H 2.432476 2.712814 3.434243 1.111094 0.000000 16 H 2.426906 3.399391 2.710310 1.110810 1.736259 17 C 1.781502 2.640473 2.636141 2.696224 3.471617 18 H 2.418488 3.407251 2.684529 3.474673 4.388551 19 H 2.427791 2.704989 3.413089 3.477899 4.021639 16 17 18 19 16 H 0.000000 17 C 3.505715 0.000000 18 H 4.060840 1.110169 0.000000 19 H 4.414361 1.108067 1.752552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697109 0.710575 0.030648 2 6 0 0.697732 -0.707573 0.034286 3 6 0 1.902228 -1.408586 0.015016 4 6 0 3.110844 -0.698542 -0.007856 5 6 0 3.110974 0.697746 -0.021571 6 6 0 1.903076 1.409023 0.000660 7 1 0 1.906939 -2.496914 0.022101 8 1 0 4.054117 -1.243319 -0.018885 9 1 0 4.054110 1.241695 -0.058928 10 1 0 1.908616 2.497477 0.005553 11 16 0 -1.806403 -0.002099 -0.005514 12 8 0 -2.540891 0.022645 -1.251050 13 8 0 -2.540281 -0.021768 1.240784 14 6 0 -0.646869 -1.345263 -0.028558 15 1 0 -0.745940 -1.986077 -0.930818 16 1 0 -0.812597 -2.063517 0.802432 17 6 0 -0.647310 1.350467 0.023052 18 1 0 -0.799878 1.995787 0.913424 19 1 0 -0.780249 2.034358 -0.838593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277049 0.6765710 0.6006869 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 341.0313106269 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001057 0.000563 -0.000119 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101324612188 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001383540 0.000907734 -0.001396138 2 6 0.000567992 -0.000567492 -0.004331491 3 6 0.000004361 0.000130809 0.001715347 4 6 -0.000027424 0.000244545 0.000151756 5 6 -0.000019481 -0.000204615 -0.000304234 6 6 -0.000221784 0.000045914 0.001875145 7 1 -0.000045452 0.000016394 -0.000293624 8 1 0.000021644 0.000010657 -0.000135976 9 1 0.000013151 -0.000011801 0.000482808 10 1 0.000006034 0.000003846 -0.000654930 11 16 -0.000143424 0.001517419 -0.000282910 12 8 -0.000277917 -0.000210977 -0.000124859 13 8 -0.000466132 -0.000270642 -0.000077063 14 6 -0.000307999 -0.003681648 0.001914454 15 1 -0.000292357 0.000925963 -0.000568129 16 1 0.000578829 0.000983252 0.000701206 17 6 -0.002120018 -0.000924847 0.001803914 18 1 0.000745574 0.000761179 -0.000119387 19 1 0.000600863 0.000324309 -0.000355889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331491 RMS 0.001069237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361633 RMS 0.000518876 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41433 0.00227 0.00964 0.01269 0.01702 Eigenvalues --- 0.02016 0.02285 0.02799 0.03100 0.03159 Eigenvalues --- 0.03458 0.04380 0.04820 0.05462 0.07726 Eigenvalues --- 0.08592 0.08993 0.09697 0.09846 0.10914 Eigenvalues --- 0.11098 0.11154 0.12867 0.13977 0.15115 Eigenvalues --- 0.15632 0.15901 0.16480 0.21370 0.24098 Eigenvalues --- 0.25306 0.26090 0.26258 0.26469 0.26539 Eigenvalues --- 0.27442 0.28043 0.28192 0.33444 0.37372 Eigenvalues --- 0.41326 0.42507 0.46161 0.49352 0.52441 Eigenvalues --- 0.52680 0.53151 0.53638 0.68247 0.79155 Eigenvalues --- 7.11475 Eigenvectors required to have negative eigenvalues: A29 D10 D3 D21 D2 1 0.30842 0.28293 -0.23371 0.22893 0.22421 D16 D15 D11 D17 D40 1 -0.21866 -0.21184 -0.20853 -0.19911 0.18995 RFO step: Lambda0=4.346104019D-05 Lambda=-7.03839939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01655269 RMS(Int)= 0.00010585 Iteration 2 RMS(Cart)= 0.00011673 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67992 0.00122 0.00000 0.00035 0.00035 2.68027 R2 2.63418 -0.00017 0.00000 -0.00017 -0.00017 2.63401 R3 2.81371 0.00073 0.00000 0.00034 0.00034 2.81405 R4 2.63385 -0.00005 0.00000 -0.00014 -0.00014 2.63371 R5 2.81471 0.00102 0.00000 0.00025 0.00025 2.81496 R6 2.64928 0.00001 0.00000 0.00008 0.00008 2.64936 R7 2.05670 -0.00001 0.00000 0.00000 0.00000 2.05670 R8 2.63873 -0.00030 0.00000 -0.00014 -0.00014 2.63859 R9 2.05856 0.00001 0.00000 0.00001 0.00001 2.05857 R10 2.64928 -0.00009 0.00000 0.00007 0.00007 2.64935 R11 2.05866 0.00000 0.00000 0.00002 0.00002 2.05868 R12 2.05693 -0.00001 0.00000 0.00000 0.00000 2.05693 R13 2.73289 0.00023 0.00000 0.00041 0.00041 2.73330 R14 2.73340 0.00018 0.00000 -0.00009 -0.00009 2.73331 R15 3.35347 0.00136 0.00000 -0.00153 -0.00153 3.35195 R16 2.09966 -0.00003 0.00000 0.00039 0.00039 2.10005 R17 2.09913 -0.00023 0.00000 -0.00011 -0.00011 2.09901 R18 2.09792 0.00024 0.00000 -0.00012 -0.00012 2.09780 R19 2.09394 0.00043 0.00000 0.00054 0.00054 2.09448 A1 2.09524 0.00004 0.00000 -0.00001 -0.00001 2.09523 A2 2.01547 0.00065 0.00000 -0.00048 -0.00048 2.01499 A3 2.17210 -0.00067 0.00000 0.00042 0.00042 2.17253 A4 2.09821 -0.00053 0.00000 -0.00002 -0.00003 2.09819 A5 2.01266 0.00110 0.00000 -0.00010 -0.00009 2.01256 A6 2.17029 -0.00052 0.00000 0.00011 0.00011 2.17040 A7 2.08348 0.00025 0.00000 0.00001 0.00000 2.08348 A8 2.10203 -0.00017 0.00000 0.00002 0.00002 2.10205 A9 2.09767 -0.00008 0.00000 -0.00002 -0.00002 2.09765 A10 2.10214 0.00013 0.00000 0.00001 0.00001 2.10215 A11 2.08677 -0.00004 0.00000 -0.00001 -0.00001 2.08676 A12 2.09427 -0.00008 0.00000 -0.00001 -0.00001 2.09426 A13 2.10260 0.00002 0.00000 0.00009 0.00008 2.10269 A14 2.09406 -0.00003 0.00000 -0.00003 -0.00003 2.09402 A15 2.08648 0.00001 0.00000 -0.00003 -0.00003 2.08646 A16 2.08464 0.00009 0.00000 -0.00002 -0.00002 2.08462 A17 2.10059 -0.00004 0.00000 0.00007 0.00007 2.10066 A18 2.09789 -0.00005 0.00000 -0.00002 -0.00002 2.09788 A19 2.07674 -0.00020 0.00000 -0.00085 -0.00085 2.07589 A20 1.91094 -0.00032 0.00000 -0.00115 -0.00115 1.90979 A21 1.90966 -0.00006 0.00000 0.00148 0.00148 1.91114 A22 1.83927 0.00080 0.00000 0.00052 0.00052 1.83979 A23 1.94086 0.00000 0.00000 0.00023 0.00023 1.94108 A24 1.96054 -0.00078 0.00000 -0.00107 -0.00107 1.95946 A25 1.97014 -0.00107 0.00000 -0.00095 -0.00095 1.96919 A26 1.96298 0.00007 0.00000 0.00096 0.00096 1.96394 A27 1.79390 0.00089 0.00000 0.00026 0.00026 1.79416 A28 1.94960 -0.00086 0.00000 0.00053 0.00053 1.95013 A29 1.95793 -0.00118 0.00000 -0.00221 -0.00221 1.95572 A30 1.82183 0.00007 0.00000 0.00024 0.00024 1.82207 D1 0.00588 0.00013 0.00000 -0.00761 -0.00761 -0.00173 D2 -3.07031 -0.00085 0.00000 -0.00751 -0.00751 -3.07783 D3 3.11967 0.00076 0.00000 -0.01014 -0.01014 3.10953 D4 0.04348 -0.00021 0.00000 -0.01005 -0.01005 0.03343 D5 -0.00342 0.00004 0.00000 0.00164 0.00164 -0.00178 D6 -3.13326 -0.00008 0.00000 -0.00193 -0.00193 -3.13520 D7 -3.11457 -0.00068 0.00000 0.00442 0.00442 -3.11015 D8 0.03877 -0.00079 0.00000 0.00086 0.00086 0.03962 D9 2.09553 0.00062 0.00000 0.02483 0.02483 2.12036 D10 -2.14896 -0.00062 0.00000 0.02405 0.02405 -2.12492 D11 -1.07524 0.00130 0.00000 0.02216 0.02216 -1.05308 D12 0.96345 0.00006 0.00000 0.02138 0.02138 0.98483 D13 0.00008 -0.00024 0.00000 0.00648 0.00648 0.00656 D14 3.13694 -0.00020 0.00000 0.00758 0.00758 -3.13866 D15 3.07006 0.00089 0.00000 0.00637 0.00637 3.07642 D16 -0.07627 0.00093 0.00000 0.00747 0.00747 -0.06880 D17 -0.04792 0.00104 0.00000 -0.00856 -0.00856 -0.05648 D18 2.09244 0.00025 0.00000 -0.00925 -0.00925 2.08319 D19 -2.19100 0.00088 0.00000 -0.00945 -0.00945 -2.20045 D20 -3.12106 0.00001 0.00000 -0.00845 -0.00845 -3.12951 D21 -0.98069 -0.00077 0.00000 -0.00915 -0.00915 -0.98984 D22 1.01905 -0.00014 0.00000 -0.00935 -0.00935 1.00970 D23 -0.00849 0.00019 0.00000 0.00053 0.00053 -0.00796 D24 3.13730 0.00009 0.00000 0.00189 0.00189 3.13918 D25 3.13783 0.00015 0.00000 -0.00057 -0.00057 3.13726 D26 0.00043 0.00005 0.00000 0.00078 0.00078 0.00121 D27 0.01103 -0.00003 0.00000 -0.00653 -0.00653 0.00450 D28 -3.12081 -0.00027 0.00000 -0.01004 -0.01004 -3.13085 D29 -3.13477 0.00007 0.00000 -0.00789 -0.00789 3.14052 D30 0.01657 -0.00017 0.00000 -0.01140 -0.01140 0.00517 D31 -0.00497 -0.00008 0.00000 0.00538 0.00538 0.00041 D32 3.12489 0.00003 0.00000 0.00894 0.00894 3.13383 D33 3.12691 0.00016 0.00000 0.00888 0.00888 3.13579 D34 -0.02641 0.00027 0.00000 0.01244 0.01244 -0.01397 D35 2.02525 0.00029 0.00000 0.01982 0.01982 2.04506 D36 -0.09621 0.00037 0.00000 0.01974 0.01974 -0.07647 D37 -2.11642 -0.00010 0.00000 0.01941 0.01941 -2.09702 D38 -1.95318 -0.00029 0.00000 0.01895 0.01895 -1.93423 D39 2.20855 -0.00020 0.00000 0.01888 0.01888 2.22742 D40 0.18834 -0.00068 0.00000 0.01854 0.01854 0.20687 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.054270 0.001800 NO RMS Displacement 0.016553 0.001200 NO Predicted change in Energy=-1.367151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763126 0.710935 -0.017677 2 6 0 0.715261 -0.706544 -0.029596 3 6 0 1.895195 -1.448259 -0.026604 4 6 0 3.127472 -0.780035 -0.003705 5 6 0 3.175518 0.615382 0.006373 6 6 0 1.992473 1.367638 -0.000821 7 1 0 1.862693 -2.536071 -0.038467 8 1 0 4.051609 -1.356774 0.000982 9 1 0 4.137337 1.126900 0.014042 10 1 0 2.035065 2.455178 0.014387 11 16 0 -1.762562 0.083171 -0.109620 12 8 0 -2.486978 0.137743 -1.360345 13 8 0 -2.506661 0.082049 1.130704 14 6 0 -0.648471 -1.296876 -0.132990 15 1 0 -0.749737 -1.917219 -1.049455 16 1 0 -0.855033 -2.024329 0.680588 17 6 0 -0.558071 1.396268 -0.065316 18 1 0 -0.710130 2.057408 0.813382 19 1 0 -0.644201 2.073842 -0.938193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418337 0.000000 3 C 2.437988 1.393699 0.000000 4 C 2.795231 2.413469 1.401982 0.000000 5 C 2.414403 2.793143 2.428772 1.396281 0.000000 6 C 1.393857 2.436048 2.817695 2.429141 1.401975 7 H 3.428196 2.159594 1.088361 2.164379 3.414261 8 H 3.884571 3.399258 2.158530 1.089348 2.158000 9 H 3.399902 3.882528 3.414718 2.157902 1.089406 10 H 2.158990 3.426412 3.906158 3.414716 2.164612 11 S 2.604158 2.601857 3.966278 4.966767 4.968031 12 O 3.562933 3.569041 4.847445 5.848491 5.844650 13 O 3.522185 3.514108 4.801827 5.811500 5.816848 14 C 2.457074 1.489614 2.550387 3.813343 4.277739 15 H 3.203204 2.156864 2.874337 4.173671 4.789203 16 H 3.253873 2.169503 2.897540 4.228105 4.864976 17 C 1.489131 2.458549 3.756507 4.280574 3.815050 18 H 2.161974 3.222078 4.447809 4.842097 4.222436 19 H 2.164587 3.225559 4.436748 4.821141 4.196375 6 7 8 9 10 6 C 0.000000 7 H 3.906047 0.000000 8 H 3.415035 2.486695 0.000000 9 H 2.158383 4.312090 2.485187 0.000000 10 H 1.088480 4.994504 4.312494 2.486739 0.000000 11 S 3.970136 4.473026 5.990848 5.992784 4.479259 12 O 4.840086 5.274114 6.843970 6.837319 5.263960 13 O 4.814073 5.226161 6.808626 6.817724 5.244538 14 C 3.753890 2.801871 4.702371 5.366588 4.615301 15 H 4.405636 2.868773 4.946760 5.855013 5.291950 16 H 4.480854 2.857438 4.998263 5.941236 5.372381 17 C 2.551520 4.617802 5.369617 4.703797 2.802142 18 H 2.905646 5.333396 5.915302 5.000273 2.886644 19 H 2.886077 5.324032 5.890824 4.966544 2.869023 11 12 13 14 15 11 S 0.000000 12 O 1.446400 0.000000 13 O 1.446405 2.491749 0.000000 14 C 1.773774 2.635269 2.636518 0.000000 15 H 2.431186 2.708788 3.440486 1.111300 0.000000 16 H 2.426849 3.391638 2.714278 1.110750 1.736550 17 C 1.782409 2.642285 2.637165 2.695510 3.461857 18 H 2.420156 3.401087 2.688915 3.485778 4.389691 19 H 2.428999 2.706015 3.422913 3.465561 3.994006 16 17 18 19 16 H 0.000000 17 C 3.513551 0.000000 18 H 4.086467 1.110108 0.000000 19 H 4.411339 1.108350 1.752893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697791 0.711163 0.020891 2 6 0 0.697583 -0.707156 0.028030 3 6 0 1.901637 -1.408848 0.011382 4 6 0 3.110821 -0.699498 -0.004435 5 6 0 3.111912 0.696755 -0.013141 6 6 0 1.904292 1.408819 -0.000751 7 1 0 1.905638 -2.497199 0.014043 8 1 0 4.053765 -1.244861 -0.015184 9 1 0 4.055800 1.240242 -0.035560 10 1 0 1.910461 2.497282 -0.000311 11 16 0 -1.806722 -0.001980 -0.001038 12 8 0 -2.562543 0.011505 -1.234174 13 8 0 -2.520208 -0.011352 1.257111 14 6 0 -0.647518 -1.344147 -0.034369 15 1 0 -0.749850 -1.979786 -0.940171 16 1 0 -0.809684 -2.067114 0.793149 17 6 0 -0.646576 1.351179 -0.002910 18 1 0 -0.799641 2.018602 0.870851 19 1 0 -0.776596 2.013705 -0.881883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284675 0.6763419 0.6004944 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 341.0163174117 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002084 -0.001056 0.000106 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101335784994 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195911 0.000714447 -0.001594972 2 6 0.000545292 -0.000435937 -0.004425423 3 6 -0.000016055 0.000108393 0.001676276 4 6 -0.000020823 0.000226595 0.000095054 5 6 0.000002037 -0.000180917 -0.000046975 6 6 -0.000248447 0.000068824 0.001653632 7 1 -0.000041517 0.000015077 -0.000181638 8 1 0.000016708 0.000006568 0.000000169 9 1 0.000006117 -0.000010137 0.000198006 10 1 0.000008146 0.000000826 -0.000471482 11 16 -0.000168000 0.001994512 -0.000394006 12 8 -0.000120531 -0.000077400 -0.000072009 13 8 -0.000383655 -0.000270243 -0.000086386 14 6 -0.000042475 -0.003911853 0.001860681 15 1 -0.000256711 0.000918665 -0.000487883 16 1 0.000528487 0.000940416 0.000726141 17 6 -0.002162433 -0.001011671 0.001964108 18 1 0.000665738 0.000656804 -0.000176568 19 1 0.000492213 0.000247031 -0.000236723 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425423 RMS 0.001087526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001696227 RMS 0.000461606 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34499 0.00232 0.00877 0.01219 0.01300 Eigenvalues --- 0.01927 0.02142 0.02644 0.02913 0.03114 Eigenvalues --- 0.03367 0.04256 0.04860 0.05037 0.07511 Eigenvalues --- 0.08639 0.08986 0.09634 0.09986 0.10914 Eigenvalues --- 0.11099 0.11156 0.12857 0.14012 0.15108 Eigenvalues --- 0.15630 0.15896 0.16476 0.21442 0.23873 Eigenvalues --- 0.25321 0.26105 0.26255 0.26472 0.26541 Eigenvalues --- 0.27424 0.28028 0.28192 0.33633 0.37322 Eigenvalues --- 0.41340 0.42426 0.46091 0.49351 0.52418 Eigenvalues --- 0.52682 0.53135 0.53637 0.68249 0.79367 Eigenvalues --- 7.10743 Eigenvectors required to have negative eigenvalues: A29 A24 D40 D2 D21 1 -0.32584 -0.24401 -0.23179 -0.22521 -0.22208 D16 A27 A25 D10 D15 1 0.21871 0.21784 -0.21738 -0.21577 0.21399 RFO step: Lambda0=3.840666848D-05 Lambda=-2.97383657D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009417 RMS(Int)= 0.00004590 Iteration 2 RMS(Cart)= 0.00005324 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68027 0.00062 0.00000 -0.00046 -0.00046 2.67981 R2 2.63401 -0.00021 0.00000 0.00025 0.00025 2.63426 R3 2.81405 0.00079 0.00000 -0.00073 -0.00073 2.81332 R4 2.63371 -0.00015 0.00000 0.00005 0.00005 2.63376 R5 2.81496 0.00046 0.00000 -0.00043 -0.00043 2.81453 R6 2.64936 0.00007 0.00000 -0.00005 -0.00005 2.64931 R7 2.05670 -0.00001 0.00000 -0.00003 -0.00003 2.05667 R8 2.63859 -0.00013 0.00000 0.00015 0.00014 2.63873 R9 2.05857 0.00001 0.00000 -0.00003 -0.00003 2.05854 R10 2.64935 0.00002 0.00000 -0.00006 -0.00006 2.64929 R11 2.05868 0.00000 0.00000 -0.00002 -0.00002 2.05866 R12 2.05693 -0.00001 0.00000 -0.00002 -0.00002 2.05691 R13 2.73330 0.00012 0.00000 0.00006 0.00006 2.73336 R14 2.73331 0.00012 0.00000 -0.00004 -0.00004 2.73327 R15 3.35195 0.00170 0.00000 0.00092 0.00092 3.35287 R16 2.10005 -0.00009 0.00000 -0.00007 -0.00007 2.09998 R17 2.09901 -0.00018 0.00000 -0.00005 -0.00005 2.09896 R18 2.09780 0.00016 0.00000 -0.00041 -0.00041 2.09739 R19 2.09448 0.00030 0.00000 0.00051 0.00051 2.09498 A1 2.09523 0.00008 0.00000 -0.00020 -0.00020 2.09503 A2 2.01499 0.00001 0.00000 0.00062 0.00062 2.01562 A3 2.17253 -0.00007 0.00000 -0.00034 -0.00034 2.17218 A4 2.09819 -0.00015 0.00000 0.00038 0.00038 2.09856 A5 2.01256 -0.00026 0.00000 -0.00064 -0.00065 2.01192 A6 2.17040 0.00048 0.00000 0.00052 0.00051 2.17092 A7 2.08348 -0.00002 0.00000 -0.00017 -0.00018 2.08330 A8 2.10205 -0.00004 0.00000 0.00007 0.00007 2.10212 A9 2.09765 0.00005 0.00000 0.00010 0.00010 2.09775 A10 2.10215 0.00011 0.00000 -0.00004 -0.00004 2.10211 A11 2.08676 -0.00004 0.00000 -0.00006 -0.00006 2.08670 A12 2.09426 -0.00007 0.00000 0.00011 0.00011 2.09437 A13 2.10269 0.00005 0.00000 0.00004 0.00004 2.10273 A14 2.09402 -0.00004 0.00000 0.00005 0.00005 2.09408 A15 2.08646 -0.00001 0.00000 -0.00011 -0.00011 2.08635 A16 2.08462 -0.00007 0.00000 0.00001 0.00000 2.08462 A17 2.10066 0.00004 0.00000 0.00013 0.00012 2.10078 A18 2.09788 0.00003 0.00000 -0.00019 -0.00020 2.09768 A19 2.07589 -0.00014 0.00000 0.00156 0.00156 2.07744 A20 1.90979 -0.00016 0.00000 0.00027 0.00027 1.91006 A21 1.91114 -0.00012 0.00000 -0.00107 -0.00107 1.91007 A22 1.83979 -0.00057 0.00000 -0.00135 -0.00135 1.83844 A23 1.94108 0.00033 0.00000 -0.00294 -0.00294 1.93815 A24 1.95946 -0.00026 0.00000 0.00564 0.00564 1.96511 A25 1.96919 -0.00067 0.00000 0.00230 0.00230 1.97149 A26 1.96394 0.00050 0.00000 0.00035 0.00034 1.96428 A27 1.79416 0.00070 0.00000 -0.00381 -0.00381 1.79035 A28 1.95013 -0.00076 0.00000 0.00268 0.00268 1.95281 A29 1.95572 -0.00095 0.00000 0.00125 0.00125 1.95697 A30 1.82207 0.00002 0.00000 -0.00315 -0.00315 1.81893 D1 -0.00173 0.00024 0.00000 0.00099 0.00099 -0.00074 D2 -3.07783 -0.00078 0.00000 -0.00307 -0.00307 -3.08089 D3 3.10953 0.00098 0.00000 0.00399 0.00399 3.11353 D4 0.03343 -0.00005 0.00000 -0.00007 -0.00007 0.03337 D5 -0.00178 -0.00001 0.00000 0.00262 0.00262 0.00084 D6 -3.13520 -0.00003 0.00000 0.00964 0.00964 -3.12556 D7 -3.11015 -0.00081 0.00000 -0.00068 -0.00068 -3.11083 D8 0.03962 -0.00084 0.00000 0.00633 0.00633 0.04595 D9 2.12036 0.00046 0.00000 0.01510 0.01510 2.13547 D10 -2.12492 -0.00063 0.00000 0.01370 0.01370 -2.11121 D11 -1.05308 0.00124 0.00000 0.01826 0.01826 -1.03482 D12 0.98483 0.00015 0.00000 0.01686 0.01686 1.00169 D13 0.00656 -0.00033 0.00000 -0.00359 -0.00359 0.00297 D14 -3.13866 -0.00029 0.00000 -0.00485 -0.00486 3.13967 D15 3.07642 0.00076 0.00000 0.00081 0.00082 3.07724 D16 -0.06880 0.00080 0.00000 -0.00045 -0.00045 -0.06925 D17 -0.05648 0.00114 0.00000 -0.00878 -0.00878 -0.06526 D18 2.08319 0.00014 0.00000 -0.00853 -0.00853 2.07466 D19 -2.20045 0.00106 0.00000 -0.01166 -0.01166 -2.21211 D20 -3.12951 0.00009 0.00000 -0.01302 -0.01302 3.14065 D21 -0.98984 -0.00090 0.00000 -0.01278 -0.01277 -1.00261 D22 1.00970 0.00002 0.00000 -0.01590 -0.01590 0.99380 D23 -0.00796 0.00018 0.00000 0.00258 0.00258 -0.00538 D24 3.13918 0.00007 0.00000 0.00163 0.00163 3.14081 D25 3.13726 0.00015 0.00000 0.00385 0.00385 3.14110 D26 0.00121 0.00004 0.00000 0.00290 0.00290 0.00411 D27 0.00450 0.00005 0.00000 0.00105 0.00105 0.00555 D28 -3.13085 -0.00015 0.00000 0.00267 0.00267 -3.12818 D29 3.14052 0.00016 0.00000 0.00201 0.00200 -3.14066 D30 0.00517 -0.00005 0.00000 0.00362 0.00362 0.00879 D31 0.00041 -0.00014 0.00000 -0.00365 -0.00365 -0.00325 D32 3.13383 -0.00012 0.00000 -0.01065 -0.01065 3.12319 D33 3.13579 0.00007 0.00000 -0.00526 -0.00526 3.13053 D34 -0.01397 0.00009 0.00000 -0.01226 -0.01226 -0.02623 D35 2.04506 0.00007 0.00000 0.00963 0.00963 2.05469 D36 -0.07647 0.00043 0.00000 0.01280 0.01280 -0.06366 D37 -2.09702 -0.00035 0.00000 0.01590 0.01590 -2.08112 D38 -1.93423 -0.00034 0.00000 0.01105 0.01105 -1.92318 D39 2.22742 0.00002 0.00000 0.01423 0.01423 2.24165 D40 0.20687 -0.00076 0.00000 0.01732 0.01732 0.22420 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.031808 0.001800 NO RMS Displacement 0.010098 0.001200 NO Predicted change in Energy= 4.284202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762556 0.710248 -0.021884 2 6 0 0.715371 -0.707011 -0.033917 3 6 0 1.895339 -1.448678 -0.024789 4 6 0 3.127373 -0.780127 0.000010 5 6 0 3.174986 0.615390 0.008987 6 6 0 1.991781 1.367311 0.000042 7 1 0 1.862974 -2.536515 -0.032167 8 1 0 4.051587 -1.356681 0.007947 9 1 0 4.136612 1.127265 0.015632 10 1 0 2.034102 2.454687 0.024415 11 16 0 -1.761206 0.084200 -0.101373 12 8 0 -2.498216 0.142326 -1.344595 13 8 0 -2.490755 0.080757 1.147536 14 6 0 -0.648147 -1.296997 -0.138831 15 1 0 -0.748173 -1.909409 -1.060702 16 1 0 -0.857107 -2.034253 0.665219 17 6 0 -0.558137 1.395613 -0.070986 18 1 0 -0.707351 2.069133 0.798477 19 1 0 -0.649684 2.063150 -0.951353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418096 0.000000 3 C 2.438066 1.393728 0.000000 4 C 2.795363 2.413348 1.401957 0.000000 5 C 2.414492 2.792901 2.428788 1.396357 0.000000 6 C 1.393989 2.435814 2.817749 2.429209 1.401942 7 H 3.428192 2.159649 1.088344 2.164403 3.414319 8 H 3.884689 3.399142 2.158458 1.089335 2.158123 9 H 3.399936 3.882257 3.414736 2.157997 1.089396 10 H 2.159175 3.426192 3.906140 3.414652 2.164455 11 S 2.601467 2.600768 3.965589 4.965434 4.965917 12 O 3.564370 3.573009 4.855564 5.857143 5.851598 13 O 3.513949 3.506515 4.790755 5.798387 5.803684 14 C 2.456174 1.489386 2.550555 3.813264 4.277315 15 H 3.197507 2.154532 2.876377 4.173757 4.786442 16 H 3.260016 2.173257 2.897406 4.229824 4.869191 17 C 1.488746 2.458500 3.756549 4.280404 3.814623 18 H 2.163374 3.228621 4.452724 4.843649 4.220095 19 H 2.165335 3.221624 4.434929 4.822392 4.200758 6 7 8 9 10 6 C 0.000000 7 H 3.906083 0.000000 8 H 3.415113 2.486693 0.000000 9 H 2.158279 4.312191 2.485412 0.000000 10 H 1.088472 4.994455 4.312429 2.486498 0.000000 11 S 3.967564 4.472988 5.989712 5.990487 4.476538 12 O 4.844451 5.283809 6.853927 6.844068 5.269071 13 O 4.802613 5.215052 6.794640 6.804291 5.231756 14 C 3.753271 2.802412 4.702404 5.366081 4.614785 15 H 4.401070 2.875628 4.948254 5.851582 5.288087 16 H 4.486564 2.852623 4.998638 5.945955 5.377759 17 C 2.551064 4.617891 5.369442 4.703210 2.801864 18 H 2.900924 5.339339 5.916809 4.996393 2.874611 19 H 2.892521 5.321210 5.892152 4.971878 2.882383 11 12 13 14 15 11 S 0.000000 12 O 1.446431 0.000000 13 O 1.446384 2.492902 0.000000 14 C 1.774263 2.635958 2.635934 0.000000 15 H 2.433316 2.711616 3.445819 1.111261 0.000000 16 H 2.427530 3.386752 2.715640 1.110724 1.733856 17 C 1.779917 2.637558 2.636030 2.694968 3.455260 18 H 2.420806 3.393014 2.693699 3.494694 4.391698 19 H 2.423674 2.694675 3.424144 3.456991 3.975284 16 17 18 19 16 H 0.000000 17 C 3.520704 0.000000 18 H 4.108280 1.109892 0.000000 19 H 4.409653 1.108618 1.750790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696157 0.710415 0.014709 2 6 0 0.697363 -0.707669 0.020447 3 6 0 1.901981 -1.408580 0.010545 4 6 0 3.110593 -0.698232 -0.001489 5 6 0 3.110490 0.698099 -0.010036 6 6 0 1.902290 1.409150 0.000003 7 1 0 1.906800 -2.496895 0.016716 8 1 0 4.053983 -1.242858 -0.008509 9 1 0 4.053883 1.242443 -0.032019 10 1 0 1.907828 2.497556 0.010593 11 16 0 -1.805800 -0.002101 0.001943 12 8 0 -2.572888 0.015306 -1.224205 13 8 0 -2.505762 -0.014694 1.267613 14 6 0 -0.647167 -1.344982 -0.045439 15 1 0 -0.747386 -1.971965 -0.957443 16 1 0 -0.812080 -2.078773 0.771911 17 6 0 -0.648057 1.349770 -0.011380 18 1 0 -0.800171 2.028682 0.853375 19 1 0 -0.782763 2.002705 -0.897136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280858 0.6768910 0.6009514 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 341.0606673159 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000591 -0.000627 -0.000161 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101309895203 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001718850 0.001034918 -0.001447747 2 6 0.000522191 -0.000676353 -0.003929983 3 6 0.000011155 0.000149973 0.001650450 4 6 -0.000043834 0.000241115 0.000056187 5 6 -0.000005210 -0.000202248 -0.000257649 6 6 -0.000243282 0.000022758 0.002037668 7 1 -0.000045806 0.000015745 -0.000265913 8 1 0.000027638 0.000017296 -0.000009396 9 1 0.000014448 -0.000021312 0.000347328 10 1 -0.000007004 0.000013630 -0.000817793 11 16 -0.000656401 0.001095750 -0.000195098 12 8 -0.000355250 -0.000240376 -0.000093392 13 8 -0.000559499 -0.000269403 -0.000181578 14 6 -0.000270044 -0.004021678 0.001473840 15 1 -0.000498387 0.000996953 -0.000644885 16 1 0.000827965 0.001195720 0.000891170 17 6 -0.001965066 -0.000253004 0.001698185 18 1 0.000721402 0.000485654 0.000038079 19 1 0.000806134 0.000414863 -0.000349474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021678 RMS 0.001060193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003097580 RMS 0.000819163 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32498 0.00486 0.00783 0.01251 0.01369 Eigenvalues --- 0.01949 0.02180 0.02804 0.02963 0.03118 Eigenvalues --- 0.03466 0.04264 0.04998 0.05033 0.07453 Eigenvalues --- 0.08615 0.08979 0.09489 0.09952 0.10914 Eigenvalues --- 0.11097 0.11157 0.12853 0.14046 0.15129 Eigenvalues --- 0.15615 0.15884 0.16479 0.21491 0.23844 Eigenvalues --- 0.25340 0.26121 0.26252 0.26476 0.26555 Eigenvalues --- 0.27429 0.28042 0.28192 0.33855 0.37301 Eigenvalues --- 0.41352 0.41883 0.46051 0.49338 0.52403 Eigenvalues --- 0.52683 0.53133 0.53640 0.68247 0.79625 Eigenvalues --- 7.12070 Eigenvectors required to have negative eigenvalues: A29 D21 D2 D16 D11 1 -0.32510 -0.27465 -0.24892 0.24192 0.23912 D15 A24 A25 D8 A27 1 0.22397 -0.22116 -0.21412 -0.19101 0.18200 RFO step: Lambda0=8.723380565D-05 Lambda=-1.87005129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03185489 RMS(Int)= 0.00043491 Iteration 2 RMS(Cart)= 0.00052398 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67981 0.00205 0.00000 0.00032 0.00032 2.68013 R2 2.63426 -0.00012 0.00000 -0.00042 -0.00042 2.63383 R3 2.81332 0.00064 0.00000 0.00094 0.00094 2.81427 R4 2.63376 0.00009 0.00000 0.00001 0.00001 2.63377 R5 2.81453 0.00179 0.00000 0.00021 0.00021 2.81474 R6 2.64931 -0.00005 0.00000 0.00005 0.00005 2.64937 R7 2.05667 -0.00001 0.00000 0.00002 0.00002 2.05670 R8 2.63873 -0.00051 0.00000 -0.00018 -0.00018 2.63855 R9 2.05854 0.00001 0.00000 0.00004 0.00004 2.05858 R10 2.64929 -0.00022 0.00000 0.00003 0.00003 2.64932 R11 2.05866 0.00000 0.00000 0.00002 0.00002 2.05868 R12 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R13 2.73336 0.00025 0.00000 -0.00026 -0.00026 2.73310 R14 2.73327 0.00013 0.00000 0.00048 0.00048 2.73375 R15 3.35287 0.00143 0.00000 -0.00195 -0.00195 3.35092 R16 2.09998 0.00003 0.00000 -0.00011 -0.00011 2.09987 R17 2.09896 -0.00030 0.00000 0.00069 0.00069 2.09966 R18 2.09739 0.00023 0.00000 0.00046 0.00046 2.09785 R19 2.09498 0.00046 0.00000 -0.00031 -0.00031 2.09467 A1 2.09503 0.00000 0.00000 0.00061 0.00062 2.09565 A2 2.01562 0.00161 0.00000 -0.00125 -0.00125 2.01437 A3 2.17218 -0.00159 0.00000 0.00062 0.00062 2.17280 A4 2.09856 -0.00106 0.00000 -0.00074 -0.00074 2.09782 A5 2.01192 0.00310 0.00000 0.00133 0.00133 2.01325 A6 2.17092 -0.00198 0.00000 -0.00052 -0.00052 2.17040 A7 2.08330 0.00063 0.00000 0.00027 0.00027 2.08357 A8 2.10212 -0.00036 0.00000 0.00000 0.00000 2.10212 A9 2.09775 -0.00026 0.00000 -0.00026 -0.00026 2.09748 A10 2.10211 0.00016 0.00000 0.00013 0.00013 2.10223 A11 2.08670 -0.00005 0.00000 -0.00001 -0.00001 2.08669 A12 2.09437 -0.00011 0.00000 -0.00012 -0.00012 2.09425 A13 2.10273 -0.00004 0.00000 -0.00015 -0.00015 2.10258 A14 2.09408 -0.00001 0.00000 -0.00002 -0.00002 2.09406 A15 2.08635 0.00005 0.00000 0.00017 0.00017 2.08652 A16 2.08462 0.00031 0.00000 -0.00013 -0.00013 2.08449 A17 2.10078 -0.00017 0.00000 -0.00009 -0.00009 2.10068 A18 2.09768 -0.00014 0.00000 0.00028 0.00027 2.09796 A19 2.07744 -0.00034 0.00000 -0.00194 -0.00194 2.07550 A20 1.91006 -0.00035 0.00000 0.00154 0.00154 1.91159 A21 1.91007 0.00007 0.00000 -0.00061 -0.00061 1.90946 A22 1.83844 0.00271 0.00000 0.00255 0.00254 1.84098 A23 1.93815 -0.00034 0.00000 0.00537 0.00537 1.94351 A24 1.96511 -0.00166 0.00000 -0.00715 -0.00715 1.95796 A25 1.97149 -0.00177 0.00000 0.00056 0.00054 1.97203 A26 1.96428 -0.00044 0.00000 -0.00212 -0.00213 1.96215 A27 1.79035 0.00126 0.00000 0.00064 0.00065 1.79100 A28 1.95281 -0.00100 0.00000 -0.00315 -0.00316 1.94966 A29 1.95697 -0.00142 0.00000 -0.00246 -0.00246 1.95451 A30 1.81893 0.00026 0.00000 0.00180 0.00180 1.82072 D1 -0.00074 0.00015 0.00000 0.00225 0.00225 0.00151 D2 -3.08089 -0.00078 0.00000 0.00099 0.00099 -3.07990 D3 3.11353 0.00079 0.00000 0.00171 0.00171 3.11524 D4 0.03337 -0.00015 0.00000 0.00046 0.00046 0.03383 D5 0.00084 0.00007 0.00000 -0.00034 -0.00034 0.00050 D6 -3.12556 -0.00016 0.00000 -0.00475 -0.00475 -3.13031 D7 -3.11083 -0.00069 0.00000 0.00027 0.00027 -3.11055 D8 0.04595 -0.00092 0.00000 -0.00413 -0.00413 0.04182 D9 2.13547 0.00038 0.00000 -0.04060 -0.04060 2.09487 D10 -2.11121 -0.00087 0.00000 -0.04200 -0.04200 -2.15321 D11 -1.03482 0.00108 0.00000 -0.04116 -0.04116 -1.07598 D12 1.00169 -0.00017 0.00000 -0.04257 -0.04256 0.95912 D13 0.00297 -0.00028 0.00000 -0.00195 -0.00195 0.00103 D14 3.13967 -0.00026 0.00000 -0.00064 -0.00064 3.13903 D15 3.07724 0.00093 0.00000 -0.00051 -0.00051 3.07673 D16 -0.06925 0.00095 0.00000 0.00080 0.00080 -0.06845 D17 -0.06526 0.00102 0.00000 0.03273 0.03272 -0.03254 D18 2.07466 0.00040 0.00000 0.03810 0.03811 2.11277 D19 -2.21211 0.00073 0.00000 0.03791 0.03790 -2.17420 D20 3.14065 0.00000 0.00000 0.03142 0.03142 -3.11112 D21 -1.00261 -0.00063 0.00000 0.03679 0.03680 -0.96581 D22 0.99380 -0.00029 0.00000 0.03660 0.03660 1.03040 D23 -0.00538 0.00019 0.00000 -0.00023 -0.00023 -0.00561 D24 3.14081 0.00006 0.00000 0.00093 0.00093 -3.14144 D25 3.14110 0.00018 0.00000 -0.00154 -0.00154 3.13956 D26 0.00411 0.00004 0.00000 -0.00037 -0.00037 0.00373 D27 0.00555 0.00002 0.00000 0.00214 0.00215 0.00770 D28 -3.12818 -0.00020 0.00000 0.00284 0.00284 -3.12535 D29 -3.14066 0.00015 0.00000 0.00097 0.00097 -3.13968 D30 0.00879 -0.00006 0.00000 0.00167 0.00167 0.01046 D31 -0.00325 -0.00015 0.00000 -0.00184 -0.00184 -0.00508 D32 3.12319 0.00008 0.00000 0.00256 0.00256 3.12574 D33 3.13053 0.00006 0.00000 -0.00253 -0.00253 3.12800 D34 -0.02623 0.00029 0.00000 0.00187 0.00187 -0.02436 D35 2.05469 0.00050 0.00000 -0.04176 -0.04176 2.01293 D36 -0.06366 0.00015 0.00000 -0.05039 -0.05039 -0.11406 D37 -2.08112 0.00001 0.00000 -0.05015 -0.05015 -2.13127 D38 -1.92318 -0.00017 0.00000 -0.04360 -0.04360 -1.96678 D39 2.24165 -0.00053 0.00000 -0.05223 -0.05223 2.18942 D40 0.22420 -0.00066 0.00000 -0.05199 -0.05199 0.17220 Item Value Threshold Converged? Maximum Force 0.003098 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.106005 0.001800 NO RMS Displacement 0.031847 0.001200 NO Predicted change in Energy=-5.255189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763596 0.711291 -0.014016 2 6 0 0.715207 -0.706089 -0.027074 3 6 0 1.895182 -1.447807 -0.027207 4 6 0 3.127612 -0.779616 -0.013071 5 6 0 3.175912 0.615790 -0.005725 6 6 0 1.992875 1.368053 -0.003078 7 1 0 1.862716 -2.535653 -0.034798 8 1 0 4.051697 -1.356471 -0.013280 9 1 0 4.137790 1.127237 -0.010070 10 1 0 2.035476 2.455495 0.017564 11 16 0 -1.762660 0.083024 -0.128914 12 8 0 -2.454106 0.138830 -1.397989 13 8 0 -2.539505 0.080665 1.091440 14 6 0 -0.648927 -1.296788 -0.120952 15 1 0 -0.749821 -1.941145 -1.020615 16 1 0 -0.857464 -2.004979 0.709409 17 6 0 -0.558255 1.396290 -0.050631 18 1 0 -0.714010 2.036169 0.843067 19 1 0 -0.639410 2.096114 -0.906395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418266 0.000000 3 C 2.437697 1.393731 0.000000 4 C 2.794885 2.413566 1.401985 0.000000 5 C 2.414220 2.793365 2.428820 1.396262 0.000000 6 C 1.393765 2.436201 2.817657 2.429035 1.401957 7 H 3.427994 2.159662 1.088357 2.164278 3.414224 8 H 3.884231 3.399316 2.158493 1.089355 2.157978 9 H 3.399737 3.882711 3.414738 2.157906 1.089406 10 H 2.158917 3.426473 3.906079 3.414622 2.164637 11 S 2.605742 2.602479 3.966560 4.967125 4.968754 12 O 3.549183 3.554974 4.828330 5.823840 5.819192 13 O 3.539802 3.530327 4.822246 5.837486 5.844324 14 C 2.457446 1.489497 2.550311 3.813312 4.277923 15 H 3.215446 2.158425 2.868150 4.171185 4.793674 16 H 3.244889 2.168598 2.903465 4.231350 4.862918 17 C 1.489246 2.458101 3.756167 4.280373 3.815128 18 H 2.161761 3.212442 4.438846 4.839388 4.227223 19 H 2.163909 3.234275 4.444829 4.822687 4.190376 6 7 8 9 10 6 C 0.000000 7 H 3.906004 0.000000 8 H 3.414950 2.486477 0.000000 9 H 2.158403 4.311999 2.485202 0.000000 10 H 1.088472 4.994412 4.312445 2.486917 0.000000 11 S 3.971294 4.473218 5.991016 5.993315 4.480615 12 O 4.820000 5.257956 6.817538 6.808551 5.246625 13 O 4.837128 5.243385 6.835913 6.847986 5.265309 14 C 3.754249 2.801885 4.702235 5.366643 4.615716 15 H 4.416849 2.854930 4.940764 5.858747 5.307178 16 H 4.473188 2.869641 5.004269 5.939781 5.361304 17 C 2.551729 4.617524 5.369427 4.703921 2.802500 18 H 2.913686 5.320876 5.912301 5.009388 2.901200 19 H 2.876627 5.336064 5.892749 4.956185 2.852696 11 12 13 14 15 11 S 0.000000 12 O 1.446293 0.000000 13 O 1.446636 2.491572 0.000000 14 C 1.773231 2.636379 2.634684 0.000000 15 H 2.432742 2.715381 3.428040 1.111202 0.000000 16 H 2.425268 3.403867 2.706496 1.111090 1.734545 17 C 1.783645 2.644018 2.638286 2.695522 3.480810 18 H 2.420576 3.413233 2.686656 3.470183 4.392450 19 H 2.432837 2.713990 3.415222 3.482642 4.040383 16 17 18 19 16 H 0.000000 17 C 3.497974 0.000000 18 H 4.045902 1.110136 0.000000 19 H 4.413313 1.108454 1.752078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698821 0.711357 0.032594 2 6 0 0.697628 -0.706900 0.037419 3 6 0 1.901385 -1.408992 0.014551 4 6 0 3.110679 -0.700144 -0.011952 5 6 0 3.112370 0.696079 -0.022226 6 6 0 1.905266 1.408639 0.003112 7 1 0 1.905201 -2.497326 0.020560 8 1 0 4.053251 -1.245970 -0.030011 9 1 0 4.056126 1.239071 -0.058165 10 1 0 1.911932 2.497070 0.009883 11 16 0 -1.807108 -0.001800 -0.007643 12 8 0 -2.533071 0.015052 -1.258426 13 8 0 -2.551174 -0.014581 1.232905 14 6 0 -0.647939 -1.343681 -0.013187 15 1 0 -0.750739 -2.002303 -0.902242 16 1 0 -0.810786 -2.047896 0.830664 17 6 0 -0.645746 1.351595 0.023169 18 1 0 -0.799370 1.997149 0.913148 19 1 0 -0.772715 2.037514 -0.838262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280401 0.6761279 0.6003226 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 340.9922775521 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000008 0.002152 0.000277 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101362952603 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791350 0.000639191 -0.001306721 2 6 0.000607378 -0.000471501 -0.004042156 3 6 -0.000002098 0.000087023 0.001553193 4 6 -0.000014151 0.000196669 0.000029086 5 6 0.000014103 -0.000172111 -0.000188609 6 6 -0.000194517 0.000091667 0.001726770 7 1 -0.000048280 0.000013198 -0.000255403 8 1 0.000015991 0.000008062 -0.000002843 9 1 0.000006858 -0.000009972 0.000398775 10 1 0.000012390 0.000009531 -0.000659260 11 16 0.000164574 0.002573182 -0.000394371 12 8 -0.000055176 -0.000088816 0.000010084 13 8 -0.000280254 -0.000177575 -0.000123511 14 6 -0.000022886 -0.004296920 0.001871789 15 1 -0.000190105 0.001145404 -0.000652385 16 1 0.000540059 0.000951043 0.000756899 17 6 -0.002230118 -0.001118805 0.001640470 18 1 0.000645261 0.000620273 -0.000141293 19 1 0.000239621 0.000000458 -0.000220514 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296920 RMS 0.001093696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002466541 RMS 0.000640956 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23834 0.00318 0.00807 0.01248 0.01463 Eigenvalues --- 0.01909 0.02210 0.02382 0.02884 0.03112 Eigenvalues --- 0.03364 0.04636 0.05032 0.05125 0.07242 Eigenvalues --- 0.08610 0.08973 0.09423 0.10048 0.10914 Eigenvalues --- 0.11098 0.11159 0.12844 0.14083 0.15146 Eigenvalues --- 0.15618 0.15916 0.16477 0.21543 0.23962 Eigenvalues --- 0.25321 0.26153 0.26252 0.26479 0.26579 Eigenvalues --- 0.27466 0.28085 0.28193 0.34050 0.37284 Eigenvalues --- 0.41349 0.41949 0.46024 0.49351 0.52391 Eigenvalues --- 0.52685 0.53128 0.53639 0.68244 0.79676 Eigenvalues --- 7.13873 Eigenvectors required to have negative eigenvalues: A29 A25 A27 A24 D21 1 0.35076 0.31081 -0.27720 0.24395 0.23837 R15 D35 D36 D34 A28 1 -0.19858 -0.19601 -0.19099 -0.18771 0.18627 RFO step: Lambda0=2.288311255D-05 Lambda=-8.92430274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549142 RMS(Int)= 0.00003035 Iteration 2 RMS(Cart)= 0.00006608 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 -0.00006 0.00000 0.00048 0.00049 2.68062 R2 2.63383 -0.00021 0.00000 -0.00009 -0.00008 2.63375 R3 2.81427 0.00093 0.00000 -0.00025 -0.00025 2.81402 R4 2.63377 -0.00028 0.00000 -0.00043 -0.00043 2.63334 R5 2.81474 -0.00028 0.00000 -0.00008 -0.00008 2.81466 R6 2.64937 0.00014 0.00000 0.00021 0.00020 2.64957 R7 2.05670 -0.00001 0.00000 -0.00008 -0.00008 2.05662 R8 2.63855 0.00011 0.00000 -0.00015 -0.00016 2.63840 R9 2.05858 0.00001 0.00000 0.00000 0.00000 2.05858 R10 2.64932 0.00019 0.00000 0.00020 0.00019 2.64951 R11 2.05868 0.00000 0.00000 0.00001 0.00001 2.05869 R12 2.05691 0.00000 0.00000 -0.00001 -0.00001 2.05691 R13 2.73310 0.00001 0.00000 0.00040 0.00040 2.73349 R14 2.73375 0.00005 0.00000 0.00016 0.00016 2.73391 R15 3.35092 0.00190 0.00000 -0.00160 -0.00160 3.34932 R16 2.09987 -0.00012 0.00000 -0.00005 -0.00005 2.09982 R17 2.09966 -0.00014 0.00000 0.00098 0.00098 2.10064 R18 2.09785 0.00015 0.00000 0.00000 0.00000 2.09785 R19 2.09467 0.00015 0.00000 0.00057 0.00057 2.09525 A1 2.09565 0.00007 0.00000 -0.00050 -0.00050 2.09514 A2 2.01437 -0.00091 0.00000 -0.00018 -0.00021 2.01416 A3 2.17280 0.00085 0.00000 0.00097 0.00094 2.17375 A4 2.09782 0.00040 0.00000 0.00070 0.00065 2.09847 A5 2.01325 -0.00228 0.00000 -0.00122 -0.00129 2.01196 A6 2.17040 0.00194 0.00000 0.00161 0.00155 2.17195 A7 2.08357 -0.00039 0.00000 -0.00045 -0.00045 2.08312 A8 2.10212 0.00015 0.00000 0.00036 0.00036 2.10248 A9 2.09748 0.00025 0.00000 0.00010 0.00010 2.09758 A10 2.10223 0.00009 0.00000 0.00008 0.00006 2.10230 A11 2.08669 -0.00003 0.00000 -0.00013 -0.00012 2.08657 A12 2.09425 -0.00006 0.00000 0.00005 0.00006 2.09430 A13 2.10258 0.00012 0.00000 0.00018 0.00016 2.10274 A14 2.09406 -0.00007 0.00000 0.00001 0.00002 2.09408 A15 2.08652 -0.00005 0.00000 -0.00021 -0.00021 2.08631 A16 2.08449 -0.00029 0.00000 -0.00003 -0.00004 2.08445 A17 2.10068 0.00016 0.00000 0.00015 0.00015 2.10083 A18 2.09796 0.00013 0.00000 -0.00017 -0.00017 2.09779 A19 2.07550 -0.00012 0.00000 -0.00083 -0.00083 2.07467 A20 1.91159 -0.00019 0.00000 -0.00008 -0.00008 1.91151 A21 1.90946 -0.00001 0.00000 0.00032 0.00032 1.90978 A22 1.84098 -0.00247 0.00000 0.00086 0.00085 1.84184 A23 1.94351 0.00086 0.00000 0.00233 0.00232 1.94583 A24 1.95796 0.00030 0.00000 -0.00065 -0.00065 1.95731 A25 1.97203 -0.00016 0.00000 0.00391 0.00390 1.97593 A26 1.96215 0.00106 0.00000 -0.00051 -0.00051 1.96164 A27 1.79100 0.00058 0.00000 -0.00587 -0.00587 1.78513 A28 1.94966 -0.00074 0.00000 0.00023 0.00023 1.94988 A29 1.95451 -0.00057 0.00000 0.00040 0.00040 1.95491 A30 1.82072 0.00005 0.00000 -0.00242 -0.00242 1.81830 D1 0.00151 0.00019 0.00000 0.00667 0.00667 0.00818 D2 -3.07990 -0.00074 0.00000 -0.01239 -0.01237 -3.09227 D3 3.11524 0.00082 0.00000 0.01753 0.01753 3.13276 D4 0.03383 -0.00011 0.00000 -0.00153 -0.00152 0.03231 D5 0.00050 -0.00007 0.00000 0.00564 0.00564 0.00614 D6 -3.13031 -0.00013 0.00000 0.01089 0.01089 -3.11942 D7 -3.11055 -0.00073 0.00000 -0.00625 -0.00624 -3.11680 D8 0.04182 -0.00078 0.00000 -0.00100 -0.00100 0.04083 D9 2.09487 0.00049 0.00000 0.00130 0.00129 2.09616 D10 -2.15321 -0.00030 0.00000 -0.00134 -0.00134 -2.15456 D11 -1.07598 0.00113 0.00000 0.01268 0.01268 -1.06331 D12 0.95912 0.00034 0.00000 0.01004 0.01004 0.96916 D13 0.00103 -0.00021 0.00000 -0.01345 -0.01345 -0.01242 D14 3.13903 -0.00018 0.00000 -0.01045 -0.01046 3.12857 D15 3.07673 0.00065 0.00000 0.00731 0.00732 3.08406 D16 -0.06845 0.00069 0.00000 0.01031 0.01032 -0.05813 D17 -0.03254 0.00103 0.00000 0.00421 0.00421 -0.02833 D18 2.11277 -0.00025 0.00000 0.01089 0.01090 2.12367 D19 -2.17420 0.00119 0.00000 0.00465 0.00465 -2.16955 D20 -3.11112 0.00012 0.00000 -0.01570 -0.01570 -3.12682 D21 -0.96581 -0.00116 0.00000 -0.00902 -0.00902 -0.97483 D22 1.03040 0.00028 0.00000 -0.01526 -0.01526 1.01514 D23 -0.00561 0.00011 0.00000 0.00804 0.00804 0.00243 D24 -3.14144 0.00002 0.00000 0.00806 0.00806 -3.13338 D25 3.13956 0.00008 0.00000 0.00506 0.00506 -3.13856 D26 0.00373 -0.00002 0.00000 0.00507 0.00508 0.00881 D27 0.00770 0.00001 0.00000 0.00429 0.00429 0.01199 D28 -3.12535 -0.00020 0.00000 0.00727 0.00727 -3.11808 D29 -3.13968 0.00010 0.00000 0.00427 0.00427 -3.13541 D30 0.01046 -0.00010 0.00000 0.00725 0.00725 0.01771 D31 -0.00508 -0.00003 0.00000 -0.01110 -0.01110 -0.01619 D32 3.12574 0.00003 0.00000 -0.01634 -0.01634 3.10940 D33 3.12800 0.00018 0.00000 -0.01407 -0.01407 3.11393 D34 -0.02436 0.00023 0.00000 -0.01931 -0.01931 -0.04367 D35 2.01293 0.00004 0.00000 -0.00669 -0.00669 2.00625 D36 -0.11406 0.00073 0.00000 -0.01245 -0.01245 -0.12651 D37 -2.13127 -0.00061 0.00000 -0.00722 -0.00722 -2.13849 D38 -1.96678 -0.00028 0.00000 -0.00760 -0.00759 -1.97437 D39 2.18942 0.00041 0.00000 -0.01335 -0.01336 2.17606 D40 0.17220 -0.00093 0.00000 -0.00812 -0.00812 0.16408 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.023097 0.001800 NO RMS Displacement 0.005492 0.001200 NO Predicted change in Energy=-3.332502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763772 0.711537 -0.022467 2 6 0 0.716073 -0.706094 -0.038441 3 6 0 1.895564 -1.448039 -0.025261 4 6 0 3.127946 -0.779533 -0.011276 5 6 0 3.176068 0.615811 -0.007597 6 6 0 1.992973 1.368165 -0.003349 7 1 0 1.863151 -2.535871 -0.025226 8 1 0 4.052066 -1.356329 -0.008731 9 1 0 4.137818 1.127403 -0.018895 10 1 0 2.035669 2.455290 0.029786 11 16 0 -1.762109 0.083707 -0.129035 12 8 0 -2.453356 0.142882 -1.398303 13 8 0 -2.540309 0.077865 1.090544 14 6 0 -0.649052 -1.295578 -0.124547 15 1 0 -0.755429 -1.947115 -1.018355 16 1 0 -0.853688 -2.002191 0.708818 17 6 0 -0.558645 1.395550 -0.050699 18 1 0 -0.709918 2.034421 0.844489 19 1 0 -0.644687 2.098527 -0.903788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418523 0.000000 3 C 2.438182 1.393505 0.000000 4 C 2.795127 2.413144 1.402092 0.000000 5 C 2.414241 2.792841 2.428885 1.396179 0.000000 6 C 1.393722 2.436032 2.817973 2.429163 1.402059 7 H 3.428455 2.159641 1.088315 2.164400 3.414259 8 H 3.884474 3.398902 2.158514 1.089356 2.157941 9 H 3.399580 3.882065 3.414769 2.157847 1.089411 10 H 2.158964 3.426417 3.906230 3.414504 2.164623 11 S 2.604918 2.602571 3.966810 4.967060 4.968247 12 O 3.544885 3.551798 4.830050 5.824572 5.817916 13 O 3.543626 3.534576 4.821865 5.837659 5.845706 14 C 2.456624 1.489453 2.551112 3.813771 4.277690 15 H 3.219968 2.160020 2.874557 4.178285 4.800718 16 H 3.242726 2.168505 2.899024 4.226918 4.858613 17 C 1.489113 2.458041 3.756300 4.280596 3.815487 18 H 2.161804 3.213010 4.435372 4.835274 4.223671 19 H 2.164307 3.235180 4.450036 4.828309 4.195209 6 7 8 9 10 6 C 0.000000 7 H 3.906256 0.000000 8 H 3.415078 2.486552 0.000000 9 H 2.158372 4.312045 2.485233 0.000000 10 H 1.088467 4.994445 4.312282 2.486902 0.000000 11 S 3.970675 4.473865 5.991060 5.992542 4.480261 12 O 4.818408 5.262442 6.819022 6.805559 5.247668 13 O 4.838607 5.240899 6.835549 6.850531 5.264687 14 C 3.753732 2.803454 4.702936 5.366202 4.615252 15 H 4.424368 2.861801 4.947765 5.864764 5.316954 16 H 4.468776 2.864411 4.999843 5.936249 5.355241 17 C 2.552204 4.617556 5.369661 4.704220 2.803568 18 H 2.910042 5.316452 5.907762 5.006861 2.894671 19 H 2.881227 5.342169 5.898868 4.959685 2.860620 11 12 13 14 15 11 S 0.000000 12 O 1.446502 0.000000 13 O 1.446721 2.491214 0.000000 14 C 1.772383 2.635742 2.634321 0.000000 15 H 2.434858 2.719449 3.425463 1.111175 0.000000 16 H 2.424499 3.405912 2.705003 1.111610 1.730843 17 C 1.781963 2.641050 2.639265 2.693658 3.485469 18 H 2.420772 3.412860 2.690536 3.468663 4.396008 19 H 2.430715 2.709314 3.413769 3.482410 4.048779 16 17 18 19 16 H 0.000000 17 C 3.494075 0.000000 18 H 4.041449 1.110135 0.000000 19 H 4.411357 1.108756 1.750668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698508 0.711358 0.026236 2 6 0 0.698192 -0.707165 0.026676 3 6 0 1.901949 -1.409106 0.016413 4 6 0 3.111053 -0.699701 -0.009516 5 6 0 3.112221 0.696421 -0.022021 6 6 0 1.904969 1.408845 0.005648 7 1 0 1.906213 -2.497341 0.028927 8 1 0 4.053828 -1.245246 -0.025384 9 1 0 4.055563 1.239680 -0.064350 10 1 0 1.911872 2.497100 0.026024 11 16 0 -1.806713 -0.001664 -0.006421 12 8 0 -2.532600 0.019710 -1.257421 13 8 0 -2.552035 -0.019384 1.233411 14 6 0 -0.648087 -1.342865 -0.016800 15 1 0 -0.755851 -2.007885 -0.900455 16 1 0 -0.806884 -2.046232 0.829210 17 6 0 -0.646487 1.350455 0.025872 18 1 0 -0.795676 1.994229 0.917892 19 1 0 -0.778497 2.040253 -0.832086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288719 0.6761232 0.6003137 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 340.9986971925 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000795 -0.000007 -0.000053 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101397256098 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051986 0.000477890 -0.000751172 2 6 0.000250905 -0.000304223 -0.002741765 3 6 0.000023547 0.000132266 0.000832817 4 6 -0.000007205 0.000185280 -0.000106048 5 6 0.000018646 -0.000164557 -0.000460249 6 6 -0.000274485 0.000082527 0.001705531 7 1 -0.000049530 0.000006118 -0.000307040 8 1 0.000018506 0.000010003 0.000059260 9 1 0.000014650 -0.000010017 0.000733699 10 1 0.000010954 0.000027705 -0.001019104 11 16 -0.000458585 0.002251868 -0.000963388 12 8 -0.000136200 -0.000139818 0.000078472 13 8 -0.000113406 -0.000122775 -0.000051360 14 6 0.000157521 -0.005123690 0.001972404 15 1 -0.000172927 0.001502667 -0.000892063 16 1 0.000608119 0.001109837 0.000808119 17 6 -0.001908844 -0.000425097 0.001422475 18 1 0.000644193 0.000530882 -0.000049272 19 1 0.000322156 -0.000026868 -0.000271318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123690 RMS 0.001057583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001995188 RMS 0.000476050 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20000 0.00225 0.00789 0.01280 0.01406 Eigenvalues --- 0.01921 0.02125 0.02304 0.02877 0.03109 Eigenvalues --- 0.03380 0.04703 0.04988 0.05053 0.07197 Eigenvalues --- 0.08594 0.08971 0.09419 0.09970 0.10914 Eigenvalues --- 0.11098 0.11158 0.12858 0.14146 0.15175 Eigenvalues --- 0.15617 0.15970 0.16485 0.21583 0.24187 Eigenvalues --- 0.25311 0.26195 0.26250 0.26482 0.26644 Eigenvalues --- 0.27536 0.28175 0.28212 0.34569 0.37279 Eigenvalues --- 0.41345 0.41949 0.46064 0.49337 0.52390 Eigenvalues --- 0.52688 0.53133 0.53641 0.68243 0.79688 Eigenvalues --- 7.15102 Eigenvectors required to have negative eigenvalues: A29 A25 D21 A27 A24 1 0.37969 0.32629 0.26992 -0.23911 0.23823 D17 A28 D16 D2 D15 1 -0.20710 0.19478 -0.18189 0.17352 -0.17103 RFO step: Lambda0=5.079002313D-05 Lambda=-3.56076527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651965 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68062 0.00059 0.00000 -0.00128 -0.00128 2.67934 R2 2.63375 -0.00019 0.00000 0.00071 0.00071 2.63446 R3 2.81402 0.00085 0.00000 -0.00145 -0.00145 2.81257 R4 2.63334 -0.00012 0.00000 0.00064 0.00064 2.63399 R5 2.81466 0.00026 0.00000 -0.00072 -0.00072 2.81394 R6 2.64957 0.00008 0.00000 -0.00028 -0.00028 2.64929 R7 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R8 2.63840 -0.00009 0.00000 0.00049 0.00049 2.63889 R9 2.05858 0.00001 0.00000 -0.00007 -0.00007 2.05851 R10 2.64951 0.00006 0.00000 -0.00021 -0.00021 2.64930 R11 2.05869 0.00000 0.00000 -0.00005 -0.00005 2.05864 R12 2.05691 0.00000 0.00000 -0.00003 -0.00003 2.05688 R13 2.73349 -0.00001 0.00000 -0.00054 -0.00054 2.73295 R14 2.73391 0.00002 0.00000 0.00000 0.00000 2.73391 R15 3.34932 0.00200 0.00000 0.00045 0.00045 3.34977 R16 2.09982 -0.00015 0.00000 -0.00108 -0.00108 2.09873 R17 2.10064 -0.00021 0.00000 0.00096 0.00096 2.10160 R18 2.09785 0.00018 0.00000 0.00038 0.00038 2.09823 R19 2.09525 0.00017 0.00000 -0.00072 -0.00072 2.09453 A1 2.09514 0.00006 0.00000 -0.00011 -0.00011 2.09503 A2 2.01416 0.00013 0.00000 0.00124 0.00123 2.01539 A3 2.17375 -0.00019 0.00000 -0.00102 -0.00103 2.17272 A4 2.09847 -0.00012 0.00000 0.00030 0.00030 2.09877 A5 2.01196 -0.00032 0.00000 0.00015 0.00015 2.01211 A6 2.17195 0.00047 0.00000 -0.00068 -0.00068 2.17127 A7 2.08312 -0.00002 0.00000 0.00001 0.00001 2.08313 A8 2.10248 -0.00004 0.00000 -0.00011 -0.00011 2.10237 A9 2.09758 0.00006 0.00000 0.00010 0.00009 2.09768 A10 2.10230 0.00009 0.00000 -0.00022 -0.00022 2.10208 A11 2.08657 -0.00002 0.00000 0.00007 0.00007 2.08664 A12 2.09430 -0.00006 0.00000 0.00014 0.00014 2.09445 A13 2.10274 0.00005 0.00000 0.00004 0.00004 2.10278 A14 2.09408 -0.00004 0.00000 0.00003 0.00003 2.09411 A15 2.08631 -0.00001 0.00000 -0.00005 -0.00005 2.08627 A16 2.08445 -0.00006 0.00000 0.00005 0.00005 2.08450 A17 2.10083 0.00004 0.00000 0.00018 0.00018 2.10102 A18 2.09779 0.00003 0.00000 -0.00025 -0.00025 2.09754 A19 2.07467 -0.00008 0.00000 0.00268 0.00268 2.07735 A20 1.91151 -0.00010 0.00000 0.00165 0.00165 1.91316 A21 1.90978 -0.00013 0.00000 -0.00288 -0.00288 1.90690 A22 1.84184 -0.00100 0.00000 -0.00184 -0.00184 1.83999 A23 1.94583 0.00047 0.00000 -0.00202 -0.00202 1.94381 A24 1.95731 -0.00028 0.00000 0.00315 0.00314 1.96046 A25 1.97593 -0.00089 0.00000 0.00599 0.00599 1.98193 A26 1.96164 0.00079 0.00000 -0.00350 -0.00350 1.95815 A27 1.78513 0.00096 0.00000 -0.00158 -0.00158 1.78355 A28 1.94988 -0.00080 0.00000 0.00223 0.00222 1.95210 A29 1.95491 -0.00072 0.00000 0.00667 0.00667 1.96157 A30 1.81830 0.00017 0.00000 -0.00309 -0.00310 1.81520 D1 0.00818 0.00012 0.00000 -0.00414 -0.00414 0.00404 D2 -3.09227 -0.00049 0.00000 0.00156 0.00156 -3.09071 D3 3.13276 0.00056 0.00000 0.00299 0.00299 3.13576 D4 0.03231 -0.00005 0.00000 0.00869 0.00869 0.04100 D5 0.00614 -0.00016 0.00000 -0.00009 -0.00009 0.00605 D6 -3.11942 -0.00029 0.00000 0.00111 0.00111 -3.11831 D7 -3.11680 -0.00064 0.00000 -0.00793 -0.00793 -3.12473 D8 0.04083 -0.00077 0.00000 -0.00673 -0.00672 0.03410 D9 2.09616 0.00052 0.00000 -0.01079 -0.01079 2.08537 D10 -2.15456 -0.00025 0.00000 -0.00892 -0.00891 -2.16347 D11 -1.06331 0.00098 0.00000 -0.00329 -0.00329 -1.06660 D12 0.96916 0.00022 0.00000 -0.00142 -0.00141 0.96775 D13 -0.01242 -0.00004 0.00000 0.00511 0.00511 -0.00731 D14 3.12857 -0.00008 0.00000 0.00248 0.00248 3.13105 D15 3.08406 0.00061 0.00000 -0.00112 -0.00111 3.08294 D16 -0.05813 0.00057 0.00000 -0.00374 -0.00374 -0.06187 D17 -0.02833 0.00115 0.00000 -0.00025 -0.00025 -0.02858 D18 2.12367 -0.00031 0.00000 0.00470 0.00470 2.12837 D19 -2.16955 0.00101 0.00000 0.00341 0.00341 -2.16614 D20 -3.12682 0.00053 0.00000 0.00569 0.00569 -3.12113 D21 -0.97483 -0.00094 0.00000 0.01064 0.01064 -0.96418 D22 1.01514 0.00038 0.00000 0.00935 0.00935 1.02449 D23 0.00243 0.00000 0.00000 -0.00192 -0.00192 0.00051 D24 -3.13338 -0.00011 0.00000 -0.00072 -0.00072 -3.13410 D25 -3.13856 0.00003 0.00000 0.00070 0.00070 -3.13786 D26 0.00881 -0.00008 0.00000 0.00190 0.00190 0.01071 D27 0.01199 -0.00003 0.00000 -0.00231 -0.00231 0.00967 D28 -3.11808 -0.00028 0.00000 -0.00492 -0.00492 -3.12299 D29 -3.13541 0.00008 0.00000 -0.00352 -0.00352 -3.13893 D30 0.01771 -0.00017 0.00000 -0.00613 -0.00613 0.01159 D31 -0.01619 0.00011 0.00000 0.00329 0.00329 -0.01289 D32 3.10940 0.00025 0.00000 0.00209 0.00210 3.11150 D33 3.11393 0.00036 0.00000 0.00589 0.00589 3.11982 D34 -0.04367 0.00050 0.00000 0.00469 0.00469 -0.03898 D35 2.00625 0.00013 0.00000 -0.00979 -0.00979 1.99645 D36 -0.12651 0.00076 0.00000 -0.00962 -0.00962 -0.13613 D37 -2.13849 -0.00041 0.00000 -0.00921 -0.00921 -2.14769 D38 -1.97437 -0.00015 0.00000 -0.00723 -0.00723 -1.98160 D39 2.17606 0.00047 0.00000 -0.00705 -0.00705 2.16901 D40 0.16408 -0.00070 0.00000 -0.00664 -0.00664 0.15744 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.023797 0.001800 NO RMS Displacement 0.006519 0.001200 NO Predicted change in Energy= 7.572113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763040 0.710802 -0.025243 2 6 0 0.715685 -0.706211 -0.036223 3 6 0 1.895490 -1.448337 -0.025519 4 6 0 3.127764 -0.779919 -0.012749 5 6 0 3.175623 0.615697 -0.010128 6 6 0 1.992499 1.367810 -0.008537 7 1 0 1.862944 -2.536165 -0.024009 8 1 0 4.051886 -1.356641 -0.011461 9 1 0 4.137279 1.127478 -0.017727 10 1 0 2.035273 2.454999 0.021816 11 16 0 -1.759928 0.084736 -0.132663 12 8 0 -2.440764 0.150482 -1.406900 13 8 0 -2.544614 0.075009 1.082729 14 6 0 -0.648753 -1.296340 -0.122214 15 1 0 -0.749919 -1.954145 -1.011312 16 1 0 -0.858929 -1.998301 0.714379 17 6 0 -0.558234 1.395620 -0.046138 18 1 0 -0.709250 2.029693 0.852745 19 1 0 -0.653186 2.104143 -0.893179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417847 0.000000 3 C 2.438098 1.393845 0.000000 4 C 2.795411 2.413319 1.401944 0.000000 5 C 2.414504 2.792744 2.428830 1.396439 0.000000 6 C 1.394097 2.435689 2.817869 2.429318 1.401949 7 H 3.428204 2.159880 1.088316 2.164324 3.414317 8 H 3.884716 3.399104 2.158391 1.089317 2.158230 9 H 3.399876 3.882018 3.414748 2.158079 1.089384 10 H 2.159402 3.426067 3.906126 3.414590 2.164359 11 S 2.601705 2.600685 3.965334 4.965032 4.965542 12 O 3.533737 3.546244 4.823643 5.815308 5.806135 13 O 3.545760 3.534390 4.823207 5.840107 5.848743 14 C 2.455847 1.489073 2.550613 3.813234 4.277184 15 H 3.219211 2.157807 2.868069 4.172813 4.797535 16 H 3.243002 2.170785 2.904605 4.231654 4.861637 17 C 1.488347 2.457776 3.756232 4.280265 3.814612 18 H 2.162863 3.210277 4.433138 4.833806 4.223290 19 H 2.168043 3.241338 4.457432 4.836171 4.201789 6 7 8 9 10 6 C 0.000000 7 H 3.906155 0.000000 8 H 3.415218 2.486545 0.000000 9 H 2.158223 4.312183 2.485594 0.000000 10 H 1.088454 4.994349 4.312358 2.486424 0.000000 11 S 3.967669 4.472821 5.989111 5.989789 4.477228 12 O 4.805322 5.258551 6.809785 6.793744 5.233253 13 O 4.842271 5.241151 6.838179 6.853203 5.269275 14 C 3.753242 2.802754 4.702330 5.365809 4.614899 15 H 4.422872 2.853168 4.941058 5.862450 5.316503 16 H 4.470341 2.871081 5.005465 5.938734 5.356112 17 C 2.551161 4.617523 5.369297 4.703248 2.802353 18 H 2.911931 5.313374 5.906144 5.006052 2.898920 19 H 2.885208 5.349656 5.906958 4.966773 2.861490 11 12 13 14 15 11 S 0.000000 12 O 1.446216 0.000000 13 O 1.446722 2.492938 0.000000 14 C 1.772623 2.637237 2.631877 0.000000 15 H 2.439094 2.728535 3.423946 1.110602 0.000000 16 H 2.422462 3.408709 2.697375 1.112120 1.729694 17 C 1.780441 2.635519 2.638950 2.694555 3.491307 18 H 2.420292 3.411095 2.691142 3.466512 4.398560 19 H 2.425133 2.697431 3.405745 3.486788 4.061159 16 17 18 19 16 H 0.000000 17 C 3.491060 0.000000 18 H 4.033148 1.110336 0.000000 19 H 4.410966 1.108377 1.748410 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696430 0.710514 0.027375 2 6 0 0.697433 -0.707331 0.029001 3 6 0 1.901870 -1.408698 0.014137 4 6 0 3.110399 -0.698590 -0.011350 5 6 0 3.110412 0.697815 -0.021174 6 6 0 1.902641 1.409159 0.005990 7 1 0 1.906707 -2.496947 0.025220 8 1 0 4.053471 -1.243452 -0.030123 9 1 0 4.053411 1.241980 -0.058543 10 1 0 1.908886 2.497402 0.026490 11 16 0 -1.805537 -0.002092 -0.007627 12 8 0 -2.521644 0.029060 -1.263716 13 8 0 -2.557052 -0.027724 1.228323 14 6 0 -0.647755 -1.344354 -0.015802 15 1 0 -0.749747 -2.013120 -0.896589 16 1 0 -0.811560 -2.045588 0.831694 17 6 0 -0.647647 1.349698 0.036289 18 1 0 -0.796530 1.986240 0.933782 19 1 0 -0.789185 2.046999 -0.813557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276011 0.6769327 0.6009629 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 341.0579375523 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001574 0.000408 -0.000165 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101361456261 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001799561 0.001267441 -0.000175461 2 6 0.000617314 -0.000812339 -0.003170819 3 6 0.000017384 0.000234506 0.001086981 4 6 -0.000084017 0.000272642 -0.000224018 5 6 -0.000039352 -0.000219463 -0.000390836 6 6 -0.000222939 -0.000050333 0.001762043 7 1 -0.000060896 0.000018475 -0.000341683 8 1 0.000036124 0.000025608 0.000132476 9 1 0.000027321 -0.000026874 0.000561317 10 1 -0.000036389 0.000022055 -0.001019349 11 16 -0.000732175 0.001586834 -0.001012011 12 8 -0.000599404 -0.000392848 -0.000024308 13 8 -0.000346863 -0.000047550 -0.000116785 14 6 -0.000090930 -0.005167007 0.002403599 15 1 -0.000521474 0.001580279 -0.001164211 16 1 0.000904577 0.001200975 0.000707206 17 6 -0.002449684 -0.000081782 0.001507569 18 1 0.000864420 0.000402604 0.000034870 19 1 0.000917421 0.000186779 -0.000556579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167007 RMS 0.001159788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002559578 RMS 0.000789477 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 13 14 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17396 0.00644 0.01048 0.01256 0.01627 Eigenvalues --- 0.01869 0.02255 0.02801 0.03105 0.03296 Eigenvalues --- 0.04435 0.04632 0.04948 0.05812 0.07355 Eigenvalues --- 0.08580 0.08967 0.09397 0.10117 0.10914 Eigenvalues --- 0.11099 0.11159 0.12852 0.14186 0.15178 Eigenvalues --- 0.15612 0.15997 0.16484 0.21570 0.24252 Eigenvalues --- 0.25329 0.26202 0.26254 0.26482 0.26642 Eigenvalues --- 0.27545 0.28177 0.28215 0.34780 0.37270 Eigenvalues --- 0.41346 0.42337 0.46137 0.49343 0.52393 Eigenvalues --- 0.52690 0.53136 0.53641 0.68243 0.79649 Eigenvalues --- 7.18525 Eigenvectors required to have negative eigenvalues: D10 D40 A29 D19 D17 1 0.33606 0.30691 0.27707 -0.23173 -0.22034 D8 D39 D37 D2 A24 1 0.20892 0.20241 0.19794 0.19425 0.18992 RFO step: Lambda0=1.073728739D-04 Lambda=-2.33208758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01803416 RMS(Int)= 0.00014693 Iteration 2 RMS(Cart)= 0.00017397 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67934 0.00203 0.00000 0.00146 0.00146 2.68080 R2 2.63446 -0.00021 0.00000 -0.00098 -0.00098 2.63348 R3 2.81257 0.00081 0.00000 0.00222 0.00222 2.81479 R4 2.63399 -0.00003 0.00000 -0.00050 -0.00050 2.63348 R5 2.81394 0.00172 0.00000 0.00086 0.00086 2.81480 R6 2.64929 -0.00006 0.00000 0.00037 0.00037 2.64966 R7 2.05662 -0.00002 0.00000 0.00002 0.00002 2.05664 R8 2.63889 -0.00049 0.00000 -0.00057 -0.00057 2.63831 R9 2.05851 0.00002 0.00000 0.00009 0.00009 2.05860 R10 2.64930 -0.00022 0.00000 0.00035 0.00035 2.64965 R11 2.05864 0.00001 0.00000 0.00004 0.00004 2.05868 R12 2.05688 -0.00001 0.00000 -0.00002 -0.00002 2.05686 R13 2.73295 0.00029 0.00000 0.00039 0.00039 2.73334 R14 2.73391 0.00009 0.00000 -0.00021 -0.00021 2.73369 R15 3.34977 0.00195 0.00000 -0.00053 -0.00053 3.34925 R16 2.09873 0.00004 0.00000 0.00133 0.00133 2.10007 R17 2.10160 -0.00040 0.00000 -0.00155 -0.00155 2.10005 R18 2.09823 0.00014 0.00000 -0.00007 -0.00007 2.09816 R19 2.09453 0.00047 0.00000 0.00055 0.00055 2.09508 A1 2.09503 -0.00001 0.00000 0.00080 0.00080 2.09583 A2 2.01539 0.00142 0.00000 -0.00188 -0.00189 2.01350 A3 2.17272 -0.00140 0.00000 0.00107 0.00107 2.17379 A4 2.09877 -0.00094 0.00000 -0.00094 -0.00096 2.09782 A5 2.01211 0.00256 0.00000 0.00104 0.00101 2.01312 A6 2.17127 -0.00158 0.00000 0.00043 0.00041 2.17167 A7 2.08313 0.00053 0.00000 0.00015 0.00015 2.08329 A8 2.10237 -0.00033 0.00000 -0.00002 -0.00002 2.10235 A9 2.09768 -0.00020 0.00000 -0.00013 -0.00013 2.09755 A10 2.10208 0.00017 0.00000 0.00035 0.00034 2.10242 A11 2.08664 -0.00004 0.00000 -0.00007 -0.00007 2.08657 A12 2.09445 -0.00013 0.00000 -0.00027 -0.00027 2.09418 A13 2.10278 -0.00001 0.00000 -0.00008 -0.00008 2.10269 A14 2.09411 -0.00003 0.00000 -0.00006 -0.00006 2.09405 A15 2.08627 0.00004 0.00000 0.00014 0.00014 2.08641 A16 2.08450 0.00026 0.00000 -0.00034 -0.00035 2.08415 A17 2.10102 -0.00017 0.00000 0.00001 0.00000 2.10101 A18 2.09754 -0.00009 0.00000 0.00044 0.00044 2.09798 A19 2.07735 -0.00041 0.00000 -0.00361 -0.00361 2.07374 A20 1.91316 -0.00032 0.00000 -0.00135 -0.00135 1.91182 A21 1.90690 0.00019 0.00000 0.00285 0.00285 1.90975 A22 1.83999 0.00210 0.00000 0.00196 0.00196 1.84195 A23 1.94381 -0.00005 0.00000 0.00218 0.00218 1.94599 A24 1.96046 -0.00161 0.00000 -0.00527 -0.00527 1.95518 A25 1.98193 -0.00223 0.00000 -0.00876 -0.00875 1.97317 A26 1.95815 0.00018 0.00000 0.00381 0.00382 1.96197 A27 1.78355 0.00141 0.00000 0.00575 0.00576 1.78931 A28 1.95210 -0.00115 0.00000 -0.00378 -0.00379 1.94831 A29 1.96157 -0.00175 0.00000 -0.00728 -0.00728 1.95429 A30 1.81520 0.00054 0.00000 0.00418 0.00416 1.81936 D1 0.00404 0.00018 0.00000 0.00607 0.00607 0.01011 D2 -3.09071 -0.00056 0.00000 -0.00592 -0.00592 -3.09663 D3 3.13576 0.00049 0.00000 0.00426 0.00426 3.14002 D4 0.04100 -0.00025 0.00000 -0.00772 -0.00772 0.03328 D5 0.00605 -0.00011 0.00000 -0.00061 -0.00061 0.00544 D6 -3.11831 -0.00035 0.00000 -0.00771 -0.00771 -3.12602 D7 -3.12473 -0.00047 0.00000 0.00138 0.00138 -3.12334 D8 0.03410 -0.00071 0.00000 -0.00572 -0.00572 0.02839 D9 2.08537 0.00068 0.00000 0.02025 0.02024 2.10561 D10 -2.16347 -0.00054 0.00000 0.01827 0.01827 -2.14520 D11 -1.06660 0.00102 0.00000 0.01835 0.01834 -1.04826 D12 0.96775 -0.00020 0.00000 0.01637 0.01637 0.98412 D13 -0.00731 -0.00017 0.00000 -0.00727 -0.00726 -0.01458 D14 3.13105 -0.00016 0.00000 -0.00365 -0.00364 3.12741 D15 3.08294 0.00076 0.00000 0.00588 0.00588 3.08883 D16 -0.06187 0.00077 0.00000 0.00950 0.00950 -0.05237 D17 -0.02858 0.00142 0.00000 -0.01176 -0.01176 -0.04034 D18 2.12837 0.00003 0.00000 -0.01992 -0.01992 2.10845 D19 -2.16614 0.00076 0.00000 -0.01464 -0.01464 -2.18078 D20 -3.12113 0.00062 0.00000 -0.02427 -0.02427 3.13778 D21 -0.96418 -0.00077 0.00000 -0.03244 -0.03244 -0.99662 D22 1.02449 -0.00004 0.00000 -0.02715 -0.02716 0.99734 D23 0.00051 0.00009 0.00000 0.00311 0.00311 0.00362 D24 -3.13410 -0.00007 0.00000 0.00225 0.00225 -3.13185 D25 -3.13786 0.00008 0.00000 -0.00050 -0.00050 -3.13836 D26 0.01071 -0.00008 0.00000 -0.00136 -0.00136 0.00935 D27 0.00967 -0.00001 0.00000 0.00234 0.00234 0.01202 D28 -3.12299 -0.00022 0.00000 0.00296 0.00296 -3.12004 D29 -3.13893 0.00015 0.00000 0.00320 0.00321 -3.13573 D30 0.01159 -0.00006 0.00000 0.00382 0.00382 0.01540 D31 -0.01289 0.00002 0.00000 -0.00356 -0.00356 -0.01645 D32 3.11150 0.00027 0.00000 0.00352 0.00353 3.11502 D33 3.11982 0.00024 0.00000 -0.00417 -0.00417 3.11565 D34 -0.03898 0.00048 0.00000 0.00291 0.00291 -0.03606 D35 1.99645 0.00064 0.00000 0.02722 0.02722 2.02367 D36 -0.13613 0.00060 0.00000 0.02842 0.02841 -0.10771 D37 -2.14769 0.00015 0.00000 0.02427 0.02428 -2.12342 D38 -1.98160 0.00001 0.00000 0.02364 0.02364 -1.95797 D39 2.16901 -0.00004 0.00000 0.02484 0.02483 2.19384 D40 0.15744 -0.00049 0.00000 0.02069 0.02069 0.17813 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.068043 0.001800 NO RMS Displacement 0.018031 0.001200 NO Predicted change in Energy=-6.386455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764533 0.712074 -0.029984 2 6 0 0.715784 -0.705614 -0.046200 3 6 0 1.895078 -1.447797 -0.024037 4 6 0 3.127635 -0.779684 -0.003439 5 6 0 3.176400 0.615597 -0.000697 6 6 0 1.993557 1.368496 -0.003977 7 1 0 1.862317 -2.535630 -0.023053 8 1 0 4.051532 -1.356803 0.004679 9 1 0 4.138467 1.126690 -0.004975 10 1 0 2.036426 2.455757 0.023169 11 16 0 -1.763761 0.082163 -0.119463 12 8 0 -2.476770 0.140926 -1.376563 13 8 0 -2.521972 0.074400 1.112500 14 6 0 -0.649059 -1.295673 -0.134085 15 1 0 -0.759048 -1.934885 -1.036479 16 1 0 -0.848091 -2.010494 0.693201 17 6 0 -0.558181 1.396396 -0.058521 18 1 0 -0.704123 2.042308 0.832695 19 1 0 -0.646819 2.092184 -0.917104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418619 0.000000 3 C 2.437870 1.393579 0.000000 4 C 2.794691 2.413367 1.402139 0.000000 5 C 2.413973 2.793260 2.428976 1.396136 0.000000 6 C 1.393580 2.436477 2.818086 2.429158 1.402136 7 H 3.428229 2.159637 1.088326 2.164430 3.414314 8 H 3.884046 3.399096 2.158563 1.089366 2.157834 9 H 3.399406 3.882500 3.414842 2.157788 1.089407 10 H 2.158927 3.426832 3.906398 3.414604 2.164786 11 S 2.607119 2.602711 3.966988 4.968098 4.970297 12 O 3.556056 3.560744 4.844216 5.843146 5.837521 13 O 3.537374 3.526197 4.808236 5.821755 5.831255 14 C 2.457667 1.489526 2.551057 3.814018 4.278421 15 H 3.215700 2.160298 2.882131 4.184252 4.802661 16 H 3.245910 2.166824 2.890681 4.219786 4.855345 17 C 1.489525 2.457963 3.756209 4.280607 3.815768 18 H 2.161177 3.215535 4.435163 4.831679 4.217641 19 H 2.164162 3.231537 4.448626 4.830001 4.199656 6 7 8 9 10 6 C 0.000000 7 H 3.906377 0.000000 8 H 3.415053 2.486576 0.000000 9 H 2.158497 4.312050 2.485033 0.000000 10 H 1.088445 4.994636 4.312378 2.487124 0.000000 11 S 3.973089 4.473318 5.991967 5.995035 4.482825 12 O 4.834744 5.274810 6.838841 6.827470 5.261809 13 O 4.828168 5.227210 6.818105 6.835021 5.257043 14 C 3.754750 2.803005 4.703036 5.367022 4.616253 15 H 4.422129 2.873932 4.955792 5.867103 5.311804 16 H 4.469742 2.852209 4.990759 5.932549 5.358804 17 C 2.552474 4.617455 5.369688 4.704691 2.803731 18 H 2.903708 5.317558 5.903881 4.999072 2.887366 19 H 2.886020 5.339639 5.900821 4.966197 2.866374 11 12 13 14 15 11 S 0.000000 12 O 1.446421 0.000000 13 O 1.446609 2.490362 0.000000 14 C 1.772344 2.635924 2.634174 0.000000 15 H 2.432868 2.715735 3.429757 1.111307 0.000000 16 H 2.424477 3.400754 2.706376 1.111299 1.733620 17 C 1.784474 2.644697 2.641105 2.694662 3.477669 18 H 2.423140 3.411503 2.693609 3.475602 4.394870 19 H 2.433922 2.714264 3.421541 3.477167 4.030400 16 17 18 19 16 H 0.000000 17 C 3.500861 0.000000 18 H 4.057756 1.110300 0.000000 19 H 4.411978 1.108666 1.751447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699963 0.711967 0.015361 2 6 0 0.697746 -0.706650 0.015221 3 6 0 1.901132 -1.409448 0.014842 4 6 0 3.111037 -0.701070 -0.003210 5 6 0 3.113669 0.695002 -0.016305 6 6 0 1.906862 1.408606 0.002929 7 1 0 1.904414 -2.497689 0.028038 8 1 0 4.053430 -1.247440 -0.012793 9 1 0 4.057883 1.237301 -0.050635 10 1 0 1.914411 2.496926 0.017598 11 16 0 -1.807563 -0.001519 -0.002560 12 8 0 -2.553736 0.019622 -1.241476 13 8 0 -2.533656 -0.020238 1.248486 14 6 0 -0.648616 -1.342121 -0.031406 15 1 0 -0.760217 -1.994747 -0.923946 16 1 0 -0.802873 -2.053699 0.808146 17 6 0 -0.644965 1.352162 0.013656 18 1 0 -0.789577 2.002961 0.901527 19 1 0 -0.778290 2.034927 -0.849592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291166 0.6757244 0.5999458 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 340.9612007767 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001464 -0.001432 0.000325 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101438338201 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417882 0.000382575 -0.000541808 2 6 0.000538610 -0.000265483 -0.002387872 3 6 -0.000034795 0.000151993 0.000563114 4 6 -0.000016575 0.000166778 -0.000129402 5 6 -0.000005101 -0.000135191 -0.000332278 6 6 -0.000200306 0.000030127 0.001146850 7 1 -0.000039076 0.000007254 -0.000291714 8 1 0.000009090 0.000001173 0.000104082 9 1 0.000003860 -0.000001873 0.000653337 10 1 0.000017972 0.000014737 -0.000738444 11 16 0.000135452 0.003019692 -0.000711107 12 8 0.000083145 -0.000028606 -0.000015824 13 8 -0.000081330 -0.000046624 -0.000021102 14 6 0.000279438 -0.004724270 0.001684093 15 1 -0.000076660 0.001332646 -0.000675475 16 1 0.000444243 0.000897948 0.000756583 17 6 -0.002160456 -0.001079633 0.001346346 18 1 0.000517738 0.000422600 -0.000222145 19 1 0.000166868 -0.000145844 -0.000187234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724270 RMS 0.000996058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058498 RMS 0.000892407 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08534 0.00688 0.00842 0.01299 0.01704 Eigenvalues --- 0.01954 0.02204 0.02575 0.02954 0.03114 Eigenvalues --- 0.03329 0.04878 0.04948 0.05210 0.07013 Eigenvalues --- 0.08683 0.08966 0.09394 0.10175 0.10914 Eigenvalues --- 0.11099 0.11161 0.12813 0.14198 0.15170 Eigenvalues --- 0.15643 0.16049 0.16484 0.21571 0.24247 Eigenvalues --- 0.25265 0.26209 0.26244 0.26482 0.26651 Eigenvalues --- 0.27567 0.28185 0.28262 0.34632 0.37259 Eigenvalues --- 0.41329 0.42888 0.46255 0.49329 0.52397 Eigenvalues --- 0.52694 0.53143 0.53638 0.68242 0.79479 Eigenvalues --- 7.21278 Eigenvectors required to have negative eigenvalues: D22 A29 D40 A24 D19 1 0.31563 -0.29605 -0.27504 -0.27466 0.25813 A27 D12 D20 A25 D37 1 0.23693 -0.22801 0.18779 -0.18557 -0.18245 RFO step: Lambda0=1.332271702D-05 Lambda=-6.81715378D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768153 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68080 -0.00082 0.00000 0.00047 0.00048 2.68128 R2 2.63348 -0.00028 0.00000 -0.00032 -0.00032 2.63316 R3 2.81479 0.00092 0.00000 0.00059 0.00059 2.81538 R4 2.63348 -0.00043 0.00000 -0.00032 -0.00032 2.63317 R5 2.81480 -0.00096 0.00000 0.00043 0.00043 2.81523 R6 2.64966 0.00016 0.00000 0.00013 0.00012 2.64978 R7 2.05664 -0.00001 0.00000 0.00001 0.00001 2.05665 R8 2.63831 0.00027 0.00000 -0.00023 -0.00023 2.63808 R9 2.05860 0.00001 0.00000 0.00003 0.00003 2.05863 R10 2.64965 0.00026 0.00000 0.00012 0.00012 2.64977 R11 2.05868 0.00000 0.00000 0.00002 0.00002 2.05870 R12 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R13 2.73334 -0.00003 0.00000 0.00031 0.00031 2.73365 R14 2.73369 0.00002 0.00000 -0.00004 -0.00004 2.73366 R15 3.34925 0.00220 0.00000 0.00098 0.00098 3.35022 R16 2.10007 -0.00021 0.00000 -0.00018 -0.00018 2.09989 R17 2.10005 -0.00009 0.00000 -0.00031 -0.00031 2.09974 R18 2.09816 0.00000 0.00000 -0.00028 -0.00028 2.09788 R19 2.09508 0.00004 0.00000 0.00060 0.00060 2.09568 A1 2.09583 0.00009 0.00000 0.00009 0.00009 2.09593 A2 2.01350 -0.00153 0.00000 -0.00034 -0.00035 2.01315 A3 2.17379 0.00145 0.00000 0.00033 0.00032 2.17410 A4 2.09782 0.00082 0.00000 -0.00014 -0.00015 2.09767 A5 2.01312 -0.00378 0.00000 0.00020 0.00018 2.01330 A6 2.17167 0.00297 0.00000 0.00031 0.00029 2.17196 A7 2.08329 -0.00067 0.00000 0.00001 0.00002 2.08330 A8 2.10235 0.00029 0.00000 -0.00003 -0.00004 2.10231 A9 2.09755 0.00038 0.00000 0.00002 0.00002 2.09757 A10 2.10242 0.00004 0.00000 0.00005 0.00005 2.10247 A11 2.08657 -0.00001 0.00000 -0.00001 -0.00001 2.08656 A12 2.09418 -0.00003 0.00000 -0.00004 -0.00004 2.09414 A13 2.10269 0.00014 0.00000 0.00003 0.00003 2.10272 A14 2.09405 -0.00007 0.00000 -0.00001 -0.00001 2.09403 A15 2.08641 -0.00007 0.00000 -0.00001 0.00000 2.08640 A16 2.08415 -0.00043 0.00000 -0.00008 -0.00008 2.08407 A17 2.10101 0.00022 0.00000 0.00011 0.00011 2.10112 A18 2.09798 0.00020 0.00000 -0.00001 -0.00002 2.09796 A19 2.07374 0.00004 0.00000 -0.00045 -0.00045 2.07328 A20 1.91182 -0.00017 0.00000 -0.00105 -0.00105 1.91077 A21 1.90975 0.00004 0.00000 0.00082 0.00082 1.91057 A22 1.84195 -0.00406 0.00000 -0.00013 -0.00013 1.84182 A23 1.94599 0.00124 0.00000 0.00175 0.00175 1.94774 A24 1.95518 0.00088 0.00000 -0.00268 -0.00268 1.95251 A25 1.97317 0.00016 0.00000 -0.00221 -0.00221 1.97096 A26 1.96197 0.00165 0.00000 0.00024 0.00023 1.96220 A27 1.78931 0.00043 0.00000 0.00298 0.00298 1.79229 A28 1.94831 -0.00055 0.00000 -0.00068 -0.00068 1.94763 A29 1.95429 -0.00047 0.00000 -0.00263 -0.00263 1.95166 A30 1.81936 0.00008 0.00000 0.00129 0.00129 1.82065 D1 0.01011 0.00011 0.00000 0.00271 0.00271 0.01282 D2 -3.09663 -0.00043 0.00000 -0.00856 -0.00856 -3.10519 D3 3.14002 0.00049 0.00000 0.01042 0.01042 -3.13275 D4 0.03328 -0.00005 0.00000 -0.00085 -0.00085 0.03243 D5 0.00544 -0.00020 0.00000 -0.00081 -0.00081 0.00463 D6 -3.12602 -0.00019 0.00000 -0.00232 -0.00232 -3.12834 D7 -3.12334 -0.00059 0.00000 -0.00926 -0.00926 -3.13260 D8 0.02839 -0.00058 0.00000 -0.01077 -0.01077 0.01761 D9 2.10561 0.00047 0.00000 0.00607 0.00607 2.11168 D10 -2.14520 -0.00008 0.00000 0.00555 0.00555 -2.13965 D11 -1.04826 0.00085 0.00000 0.01416 0.01416 -1.03409 D12 0.98412 0.00030 0.00000 0.01365 0.01365 0.99777 D13 -0.01458 0.00002 0.00000 -0.00361 -0.00361 -0.01819 D14 3.12741 -0.00003 0.00000 -0.00262 -0.00262 3.12479 D15 3.08883 0.00047 0.00000 0.00873 0.00873 3.09756 D16 -0.05237 0.00042 0.00000 0.00973 0.00973 -0.04265 D17 -0.04034 0.00112 0.00000 -0.00376 -0.00376 -0.04410 D18 2.10845 -0.00060 0.00000 -0.00553 -0.00553 2.10292 D19 -2.18078 0.00125 0.00000 -0.00239 -0.00239 -2.18317 D20 3.13778 0.00062 0.00000 -0.01556 -0.01556 3.12222 D21 -0.99662 -0.00111 0.00000 -0.01733 -0.01733 -1.01395 D22 0.99734 0.00074 0.00000 -0.01419 -0.01419 0.98315 D23 0.00362 -0.00006 0.00000 0.00268 0.00268 0.00630 D24 -3.13185 -0.00016 0.00000 0.00243 0.00243 -3.12941 D25 -3.13836 -0.00001 0.00000 0.00169 0.00169 -3.13668 D26 0.00935 -0.00011 0.00000 0.00144 0.00144 0.01079 D27 0.01202 -0.00004 0.00000 -0.00080 -0.00080 0.01122 D28 -3.12004 -0.00026 0.00000 -0.00255 -0.00255 -3.12259 D29 -3.13573 0.00006 0.00000 -0.00055 -0.00055 -3.13628 D30 0.01540 -0.00015 0.00000 -0.00230 -0.00230 0.01310 D31 -0.01645 0.00017 0.00000 -0.00013 -0.00013 -0.01658 D32 3.11502 0.00016 0.00000 0.00138 0.00138 3.11640 D33 3.11565 0.00039 0.00000 0.00161 0.00161 3.11726 D34 -0.03606 0.00037 0.00000 0.00312 0.00312 -0.03294 D35 2.02367 -0.00020 0.00000 0.00611 0.00611 2.02978 D36 -0.10771 0.00093 0.00000 0.00535 0.00535 -0.10236 D37 -2.12342 -0.00083 0.00000 0.00286 0.00286 -2.12055 D38 -1.95797 -0.00025 0.00000 0.00533 0.00533 -1.95263 D39 2.19384 0.00087 0.00000 0.00457 0.00457 2.19841 D40 0.17813 -0.00089 0.00000 0.00208 0.00208 0.18022 Item Value Threshold Converged? Maximum Force 0.004058 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.023686 0.001800 NO RMS Displacement 0.007681 0.001200 NO Predicted change in Energy=-2.748799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764883 0.712282 -0.038329 2 6 0 0.716087 -0.705641 -0.055983 3 6 0 1.895056 -1.447716 -0.025157 4 6 0 3.127568 -0.779583 0.001155 5 6 0 3.176393 0.615571 0.004174 6 6 0 1.993601 1.368608 -0.005503 7 1 0 1.862226 -2.535551 -0.022777 8 1 0 4.051416 -1.356726 0.013748 9 1 0 4.138515 1.126598 0.006761 10 1 0 2.036467 2.455893 0.020590 11 16 0 -1.764454 0.081882 -0.113400 12 8 0 -2.488972 0.140083 -1.364117 13 8 0 -2.512000 0.073340 1.125034 14 6 0 -0.649148 -1.295955 -0.139838 15 1 0 -0.765735 -1.929967 -1.044951 16 1 0 -0.841554 -2.012972 0.686892 17 6 0 -0.558421 1.396300 -0.062695 18 1 0 -0.699030 2.045715 0.826646 19 1 0 -0.648992 2.088249 -0.924581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418872 0.000000 3 C 2.437839 1.393411 0.000000 4 C 2.794549 2.413291 1.402205 0.000000 5 C 2.413823 2.793264 2.428958 1.396011 0.000000 6 C 1.393409 2.436616 2.818117 2.429126 1.402197 7 H 3.428239 2.159469 1.088332 2.164506 3.414283 8 H 3.883917 3.398999 2.158630 1.089380 2.157710 9 H 3.399277 3.882531 3.414853 2.157677 1.089419 10 H 2.158837 3.427034 3.906438 3.414554 2.164829 11 S 2.607793 2.603185 3.967300 4.968613 4.970977 12 O 3.559873 3.563547 4.851146 5.852800 5.847621 13 O 3.535480 3.524508 4.801947 5.813373 5.823071 14 C 2.458211 1.489754 2.551305 3.814459 4.278952 15 H 3.215208 2.161673 2.890044 4.192318 4.808409 16 H 3.245550 2.165000 2.883672 4.212531 4.849664 17 C 1.489834 2.458164 3.756246 4.280778 3.816130 18 H 2.160849 3.217382 4.433838 4.827691 4.211969 19 H 2.162815 3.228579 4.447943 4.831548 4.202968 6 7 8 9 10 6 C 0.000000 7 H 3.906407 0.000000 8 H 3.415029 2.486668 0.000000 9 H 2.158559 4.312041 2.484860 0.000000 10 H 1.088442 4.994672 4.312323 2.487131 0.000000 11 S 3.973698 4.473474 5.992504 5.995908 4.483401 12 O 4.842371 5.281205 6.849498 6.839305 5.268775 13 O 4.822476 5.220884 6.808706 6.825631 5.252133 14 C 3.755271 2.803087 4.703465 5.367678 4.616776 15 H 4.424363 2.884051 4.965319 5.873700 5.312578 16 H 4.466833 2.843791 4.982464 5.926261 5.357025 17 C 2.552813 4.617421 5.369878 4.705186 2.804125 18 H 2.898484 5.316912 5.899504 4.991877 2.881132 19 H 2.888924 5.338445 5.902724 4.971156 2.870575 11 12 13 14 15 11 S 0.000000 12 O 1.446585 0.000000 13 O 1.446588 2.490153 0.000000 14 C 1.772862 2.635529 2.635353 0.000000 15 H 2.431617 2.712290 3.430965 1.111213 0.000000 16 H 2.424999 3.399451 2.708330 1.111133 1.735488 17 C 1.784595 2.645526 2.641475 2.694887 3.474458 18 H 2.423934 3.410978 2.695581 3.478985 4.394699 19 H 2.434703 2.715524 3.425139 3.473997 4.021714 16 17 18 19 16 H 0.000000 17 C 3.502167 0.000000 18 H 4.063592 1.110153 0.000000 19 H 4.410662 1.108984 1.752458 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700448 0.712149 0.005442 2 6 0 0.697897 -0.706720 0.004321 3 6 0 1.901038 -1.409543 0.013667 4 6 0 3.111181 -0.701307 0.001937 5 6 0 3.114149 0.694638 -0.011326 6 6 0 1.907349 1.408536 0.000447 7 1 0 1.904076 -2.497768 0.028610 8 1 0 4.053542 -1.247828 -0.002344 9 1 0 4.058713 1.236767 -0.038314 10 1 0 1.915059 2.496870 0.013721 11 16 0 -1.807866 -0.001237 0.000449 12 8 0 -2.564501 0.018781 -1.232316 13 8 0 -2.523987 -0.019778 1.257208 14 6 0 -0.648833 -1.342180 -0.038993 15 1 0 -0.766768 -1.990122 -0.934011 16 1 0 -0.797125 -2.055445 0.799982 17 6 0 -0.644837 1.352315 0.006790 18 1 0 -0.784777 2.007079 0.892306 19 1 0 -0.779326 2.030891 -0.859982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5292746 0.6755401 0.5997951 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 340.9452847225 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000553 0.000042 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101482889247 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143989 0.000122517 -0.000131820 2 6 0.000363121 -0.000128246 -0.001753398 3 6 -0.000019124 0.000100873 0.000161753 4 6 0.000016498 0.000132336 -0.000156886 5 6 0.000034377 -0.000102983 -0.000329016 6 6 -0.000196535 0.000069719 0.000859786 7 1 -0.000026242 0.000000491 -0.000291128 8 1 0.000000757 -0.000006556 0.000159194 9 1 -0.000005382 0.000004220 0.000588437 10 1 0.000024268 0.000014611 -0.000624989 11 16 0.000184061 0.002959513 -0.000826368 12 8 0.000195373 0.000052281 0.000075316 13 8 0.000009640 -0.000050203 -0.000030159 14 6 0.000366417 -0.004271387 0.001603174 15 1 0.000060425 0.001228896 -0.000578482 16 1 0.000285589 0.000746741 0.000671705 17 6 -0.001836587 -0.001129776 0.000878482 18 1 0.000427995 0.000427855 -0.000243920 19 1 -0.000028642 -0.000170902 -0.000031681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004271387 RMS 0.000882558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623351 RMS 0.000984905 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04684 0.00361 0.00841 0.01292 0.01448 Eigenvalues --- 0.01655 0.02077 0.02718 0.03050 0.03155 Eigenvalues --- 0.03364 0.04321 0.04940 0.04982 0.07012 Eigenvalues --- 0.08692 0.08958 0.09354 0.09952 0.10914 Eigenvalues --- 0.11100 0.11158 0.12780 0.14186 0.15174 Eigenvalues --- 0.15649 0.16076 0.16485 0.21569 0.24319 Eigenvalues --- 0.25213 0.26207 0.26232 0.26482 0.26664 Eigenvalues --- 0.27574 0.28185 0.28268 0.34842 0.37246 Eigenvalues --- 0.41269 0.42647 0.46322 0.49282 0.52390 Eigenvalues --- 0.52695 0.53147 0.53638 0.68242 0.79493 Eigenvalues --- 7.22731 Eigenvectors required to have negative eigenvalues: D12 A29 A25 D33 A24 1 0.34170 0.31998 0.30266 -0.22245 0.22162 A27 D20 D10 D8 D11 1 -0.19153 -0.18934 0.18723 -0.18571 0.17488 RFO step: Lambda0=2.339000220D-06 Lambda=-9.71866939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01890296 RMS(Int)= 0.00014144 Iteration 2 RMS(Cart)= 0.00019412 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68128 -0.00118 0.00000 0.00083 0.00084 2.68212 R2 2.63316 -0.00025 0.00000 -0.00054 -0.00054 2.63262 R3 2.81538 0.00087 0.00000 0.00136 0.00136 2.81674 R4 2.63317 -0.00040 0.00000 -0.00026 -0.00025 2.63291 R5 2.81523 -0.00132 0.00000 0.00089 0.00089 2.81612 R6 2.64978 0.00021 0.00000 0.00021 0.00021 2.64999 R7 2.05665 0.00000 0.00000 0.00006 0.00006 2.05671 R8 2.63808 0.00038 0.00000 -0.00036 -0.00037 2.63771 R9 2.05863 0.00001 0.00000 0.00006 0.00006 2.05869 R10 2.64977 0.00033 0.00000 0.00020 0.00019 2.64996 R11 2.05870 0.00000 0.00000 0.00003 0.00003 2.05873 R12 2.05686 0.00000 0.00000 -0.00003 -0.00003 2.05683 R13 2.73365 -0.00016 0.00000 0.00034 0.00034 2.73399 R14 2.73366 -0.00003 0.00000 -0.00039 -0.00039 2.73327 R15 3.35022 0.00205 0.00000 0.00332 0.00332 3.35354 R16 2.09989 -0.00024 0.00000 0.00013 0.00013 2.10002 R17 2.09974 -0.00003 0.00000 -0.00182 -0.00182 2.09791 R18 2.09788 0.00000 0.00000 -0.00023 -0.00023 2.09765 R19 2.09568 -0.00008 0.00000 0.00101 0.00101 2.09669 A1 2.09593 0.00011 0.00000 0.00075 0.00075 2.09668 A2 2.01315 -0.00179 0.00000 -0.00066 -0.00067 2.01248 A3 2.17410 0.00168 0.00000 -0.00006 -0.00008 2.17402 A4 2.09767 0.00100 0.00000 -0.00089 -0.00091 2.09676 A5 2.01330 -0.00436 0.00000 0.00113 0.00107 2.01437 A6 2.17196 0.00337 0.00000 0.00013 0.00007 2.17203 A7 2.08330 -0.00078 0.00000 0.00031 0.00032 2.08363 A8 2.10231 0.00036 0.00000 -0.00030 -0.00030 2.10201 A9 2.09757 0.00042 0.00000 -0.00002 -0.00003 2.09754 A10 2.10247 0.00002 0.00000 0.00019 0.00019 2.10266 A11 2.08656 -0.00001 0.00000 -0.00006 -0.00006 2.08650 A12 2.09414 -0.00001 0.00000 -0.00012 -0.00012 2.09402 A13 2.10272 0.00014 0.00000 -0.00003 -0.00005 2.10268 A14 2.09403 -0.00007 0.00000 -0.00001 -0.00001 2.09402 A15 2.08640 -0.00007 0.00000 0.00008 0.00008 2.08649 A16 2.08407 -0.00049 0.00000 -0.00027 -0.00027 2.08380 A17 2.10112 0.00026 0.00000 0.00021 0.00021 2.10133 A18 2.09796 0.00023 0.00000 0.00007 0.00007 2.09803 A19 2.07328 0.00008 0.00000 -0.00100 -0.00100 2.07228 A20 1.91077 -0.00003 0.00000 -0.00158 -0.00158 1.90919 A21 1.91057 -0.00005 0.00000 0.00140 0.00140 1.91197 A22 1.84182 -0.00462 0.00000 -0.00125 -0.00126 1.84056 A23 1.94774 0.00124 0.00000 0.00043 0.00041 1.94815 A24 1.95251 0.00125 0.00000 -0.00307 -0.00307 1.94944 A25 1.97096 0.00046 0.00000 -0.00887 -0.00888 1.96208 A26 1.96220 0.00176 0.00000 0.00301 0.00301 1.96521 A27 1.79229 0.00026 0.00000 0.00967 0.00968 1.80197 A28 1.94763 -0.00044 0.00000 -0.00187 -0.00188 1.94575 A29 1.95166 -0.00008 0.00000 -0.00391 -0.00391 1.94774 A30 1.82065 -0.00006 0.00000 -0.00012 -0.00013 1.82052 D1 0.01282 0.00007 0.00000 0.00260 0.00260 0.01542 D2 -3.10519 -0.00027 0.00000 -0.01383 -0.01383 -3.11902 D3 -3.13275 0.00031 0.00000 0.01048 0.01048 -3.12227 D4 0.03243 -0.00004 0.00000 -0.00596 -0.00596 0.02648 D5 0.00463 -0.00020 0.00000 -0.00555 -0.00555 -0.00092 D6 -3.12834 -0.00018 0.00000 -0.00653 -0.00653 -3.13487 D7 -3.13260 -0.00045 0.00000 -0.01419 -0.01419 3.13639 D8 0.01761 -0.00042 0.00000 -0.01517 -0.01518 0.00244 D9 2.11168 0.00046 0.00000 0.02229 0.02229 2.13397 D10 -2.13965 0.00005 0.00000 0.01844 0.01844 -2.12120 D11 -1.03409 0.00070 0.00000 0.03057 0.03057 -1.00353 D12 0.99777 0.00030 0.00000 0.02671 0.02672 1.02449 D13 -0.01819 0.00008 0.00000 -0.00068 -0.00068 -0.01887 D14 3.12479 0.00003 0.00000 0.00223 0.00224 3.12703 D15 3.09756 0.00035 0.00000 0.01734 0.01733 3.11489 D16 -0.04265 0.00029 0.00000 0.02026 0.02025 -0.02240 D17 -0.04410 0.00105 0.00000 -0.00878 -0.00877 -0.05287 D18 2.10292 -0.00068 0.00000 -0.02022 -0.02021 2.08271 D19 -2.18317 0.00118 0.00000 -0.00985 -0.00984 -2.19301 D20 3.12222 0.00073 0.00000 -0.02599 -0.02599 3.09623 D21 -1.01395 -0.00100 0.00000 -0.03743 -0.03744 -1.05139 D22 0.98315 0.00086 0.00000 -0.02706 -0.02706 0.95608 D23 0.00630 -0.00011 0.00000 0.00179 0.00179 0.00809 D24 -3.12941 -0.00020 0.00000 -0.00006 -0.00006 -3.12948 D25 -3.13668 -0.00005 0.00000 -0.00112 -0.00112 -3.13779 D26 0.01079 -0.00015 0.00000 -0.00297 -0.00297 0.00782 D27 0.01122 -0.00004 0.00000 -0.00480 -0.00480 0.00641 D28 -3.12259 -0.00022 0.00000 -0.01002 -0.01002 -3.13261 D29 -3.13628 0.00006 0.00000 -0.00294 -0.00294 -3.13922 D30 0.01310 -0.00012 0.00000 -0.00816 -0.00816 0.00494 D31 -0.01658 0.00019 0.00000 0.00666 0.00666 -0.00992 D32 3.11640 0.00017 0.00000 0.00765 0.00765 3.12405 D33 3.11726 0.00037 0.00000 0.01186 0.01186 3.12911 D34 -0.03294 0.00034 0.00000 0.01284 0.01284 -0.02010 D35 2.02978 -0.00038 0.00000 0.01777 0.01778 2.04756 D36 -0.10236 0.00094 0.00000 0.02335 0.02334 -0.07903 D37 -2.12055 -0.00087 0.00000 0.01492 0.01493 -2.10563 D38 -1.95263 -0.00033 0.00000 0.01630 0.01631 -1.93633 D39 2.19841 0.00099 0.00000 0.02188 0.02187 2.22027 D40 0.18022 -0.00082 0.00000 0.01345 0.01346 0.19367 Item Value Threshold Converged? Maximum Force 0.004623 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.061865 0.001800 NO RMS Displacement 0.018912 0.001200 NO Predicted change in Energy=-4.789446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765422 0.712053 -0.051300 2 6 0 0.716228 -0.706262 -0.071770 3 6 0 1.895064 -1.447741 -0.029615 4 6 0 3.127233 -0.779398 0.010002 5 6 0 3.175995 0.615547 0.017096 6 6 0 1.993334 1.368640 -0.007543 7 1 0 1.862502 -2.535617 -0.031409 8 1 0 4.050985 -1.356491 0.031533 9 1 0 4.137909 1.126510 0.039499 10 1 0 2.035948 2.456006 0.014602 11 16 0 -1.765568 0.080904 -0.097976 12 8 0 -2.517899 0.135693 -1.332531 13 8 0 -2.486531 0.073767 1.155893 14 6 0 -0.649389 -1.297794 -0.148966 15 1 0 -0.777773 -1.913373 -1.065223 16 1 0 -0.829470 -2.023057 0.672031 17 6 0 -0.558792 1.395919 -0.074512 18 1 0 -0.688594 2.060496 0.805066 19 1 0 -0.652698 2.074606 -0.947209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419316 0.000000 3 C 2.437472 1.393278 0.000000 4 C 2.793981 2.413500 1.402316 0.000000 5 C 2.413473 2.793838 2.429017 1.395815 0.000000 6 C 1.393122 2.437282 2.818181 2.429012 1.402300 7 H 3.428023 2.159193 1.088365 2.164617 3.414301 8 H 3.883382 3.399128 2.158717 1.089412 2.157486 9 H 3.399071 3.883212 3.414952 2.157504 1.089432 10 H 2.158692 3.427690 3.906538 3.414493 2.164949 11 S 2.608916 2.603772 3.967576 4.969032 4.971734 12 O 3.571266 3.571831 4.866117 5.874291 5.871301 13 O 3.527028 3.517566 4.787358 5.792694 5.801258 14 C 2.459820 1.490228 2.551661 3.815347 4.280422 15 H 3.209728 2.162430 2.904024 4.206076 4.816548 16 H 3.247725 2.162492 2.871652 4.200055 4.840963 17 C 1.490556 2.458628 3.756305 4.280879 3.816545 18 H 2.160052 3.224487 4.436182 4.822619 4.200455 19 H 2.161081 3.220804 4.442972 4.832129 4.209232 6 7 8 9 10 6 C 0.000000 7 H 3.906522 0.000000 8 H 3.414937 2.486717 0.000000 9 H 2.158713 4.312039 2.484535 0.000000 10 H 1.088426 4.994847 4.312284 2.487251 0.000000 11 S 3.974392 4.473646 5.992927 5.996935 4.483894 12 O 4.860758 5.293082 6.872955 6.867602 5.285465 13 O 4.806191 5.208902 6.785937 6.799839 5.237406 14 C 3.756841 2.802788 4.704204 5.369450 4.618312 15 H 4.423723 2.902931 4.982960 5.884320 5.307967 16 H 4.464712 2.829179 4.967231 5.915634 5.357689 17 C 2.553151 4.617521 5.370014 4.705803 2.804354 18 H 2.886474 5.322785 5.893875 4.975294 2.864331 19 H 2.895314 5.330954 5.903812 4.982207 2.880862 11 12 13 14 15 11 S 0.000000 12 O 1.446764 0.000000 13 O 1.446384 2.489392 0.000000 14 C 1.774617 2.635724 2.637978 0.000000 15 H 2.426612 2.701511 3.435395 1.111282 0.000000 16 H 2.428136 3.395476 2.715998 1.110167 1.741481 17 C 1.784971 2.647429 2.641620 2.696264 3.461340 18 H 2.427786 3.408892 2.702361 3.491394 4.392900 19 H 2.436087 2.717872 3.433561 3.465586 3.991684 16 17 18 19 16 H 0.000000 17 C 3.509984 0.000000 18 H 4.088148 1.110031 0.000000 19 H 4.409538 1.109520 1.752700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701319 0.712104 -0.013084 2 6 0 0.697794 -0.707206 -0.014707 3 6 0 1.900762 -1.409713 0.009271 4 6 0 3.111140 -0.701570 0.011884 5 6 0 3.114688 0.694194 0.000438 6 6 0 1.907921 1.408417 -0.006087 7 1 0 1.903541 -2.498003 0.021808 8 1 0 4.053411 -1.248278 0.019126 9 1 0 4.059747 1.236123 -0.005911 10 1 0 1.915666 2.496788 0.001492 11 16 0 -1.808226 -0.000791 0.006986 12 8 0 -2.589938 0.013412 -1.210328 13 8 0 -2.499752 -0.014563 1.277273 14 6 0 -0.649283 -1.343381 -0.052740 15 1 0 -0.778483 -1.974836 -0.958013 16 1 0 -0.786900 -2.063148 0.781207 17 6 0 -0.644607 1.352602 -0.014027 18 1 0 -0.775818 2.024226 0.859972 19 1 0 -0.780427 2.016314 -0.892704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5290097 0.6753178 0.5995922 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 340.9156949501 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 -0.001315 0.000076 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101538851421 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555001 -0.000288927 0.000026856 2 6 0.000316732 0.000089772 -0.000660794 3 6 -0.000049074 0.000036703 -0.000517661 4 6 0.000045447 0.000050985 -0.000080112 5 6 0.000066485 -0.000039450 -0.000223435 6 6 -0.000140164 0.000062865 0.000652164 7 1 -0.000004656 -0.000006638 -0.000148791 8 1 -0.000015587 -0.000019837 0.000198251 9 1 -0.000018112 0.000015919 0.000270129 10 1 0.000034457 0.000011638 -0.000390545 11 16 0.000435275 0.002856798 -0.000394883 12 8 0.000476667 0.000166867 0.000070174 13 8 0.000066279 -0.000077631 0.000007769 14 6 0.000466903 -0.002718756 0.000673724 15 1 0.000296769 0.000678268 -0.000171955 16 1 -0.000062156 0.000443234 0.000566824 17 6 -0.001142833 -0.001197127 0.000208119 18 1 0.000090882 0.000206879 -0.000258232 19 1 -0.000308313 -0.000271563 0.000172398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856798 RMS 0.000635957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006024685 RMS 0.001266323 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05337 0.00413 0.00810 0.01263 0.01378 Eigenvalues --- 0.01824 0.02129 0.02731 0.03095 0.03243 Eigenvalues --- 0.03702 0.04155 0.04935 0.05049 0.06935 Eigenvalues --- 0.08714 0.08948 0.09314 0.10044 0.10914 Eigenvalues --- 0.11100 0.11160 0.12698 0.14205 0.15174 Eigenvalues --- 0.15659 0.16124 0.16487 0.21540 0.24306 Eigenvalues --- 0.25191 0.26192 0.26230 0.26482 0.26642 Eigenvalues --- 0.27551 0.28173 0.28211 0.34744 0.37232 Eigenvalues --- 0.41268 0.42792 0.46333 0.49268 0.52384 Eigenvalues --- 0.52695 0.53146 0.53639 0.68241 0.79533 Eigenvalues --- 7.23545 Eigenvectors required to have negative eigenvalues: D12 A29 A25 D8 D20 1 0.35086 0.29046 0.25731 -0.25698 -0.24930 D3 D11 A24 D22 D35 1 0.21640 0.19599 0.19488 -0.19359 -0.18317 RFO step: Lambda0=2.262513592D-05 Lambda=-3.19607946D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507763 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68212 -0.00218 0.00000 0.00068 0.00068 2.68279 R2 2.63262 -0.00022 0.00000 -0.00038 -0.00038 2.63224 R3 2.81674 0.00063 0.00000 0.00102 0.00102 2.81776 R4 2.63291 -0.00049 0.00000 -0.00017 -0.00017 2.63274 R5 2.81612 -0.00211 0.00000 0.00070 0.00070 2.81682 R6 2.64999 0.00025 0.00000 0.00008 0.00008 2.65008 R7 2.05671 0.00001 0.00000 0.00003 0.00003 2.05675 R8 2.63771 0.00062 0.00000 -0.00023 -0.00023 2.63747 R9 2.05869 0.00000 0.00000 0.00004 0.00004 2.05873 R10 2.64996 0.00047 0.00000 0.00008 0.00008 2.65004 R11 2.05873 0.00000 0.00000 0.00003 0.00003 2.05876 R12 2.05683 0.00001 0.00000 -0.00001 -0.00001 2.05682 R13 2.73399 -0.00030 0.00000 0.00002 0.00002 2.73401 R14 2.73327 -0.00003 0.00000 0.00002 0.00002 2.73329 R15 3.35354 0.00166 0.00000 0.00181 0.00181 3.35535 R16 2.10002 -0.00027 0.00000 0.00005 0.00005 2.10007 R17 2.09791 0.00014 0.00000 -0.00076 -0.00076 2.09715 R18 2.09765 -0.00009 0.00000 -0.00011 -0.00011 2.09755 R19 2.09669 -0.00028 0.00000 0.00042 0.00042 2.09711 A1 2.09668 0.00013 0.00000 0.00045 0.00045 2.09713 A2 2.01248 -0.00266 0.00000 -0.00046 -0.00046 2.01202 A3 2.17402 0.00253 0.00000 0.00002 0.00002 2.17404 A4 2.09676 0.00153 0.00000 -0.00056 -0.00057 2.09619 A5 2.01437 -0.00602 0.00000 0.00067 0.00067 2.01505 A6 2.17203 0.00449 0.00000 -0.00013 -0.00013 2.17190 A7 2.08363 -0.00111 0.00000 0.00025 0.00025 2.08388 A8 2.10201 0.00054 0.00000 -0.00022 -0.00022 2.10179 A9 2.09754 0.00056 0.00000 -0.00003 -0.00002 2.09752 A10 2.10266 -0.00005 0.00000 0.00013 0.00012 2.10278 A11 2.08650 0.00000 0.00000 0.00002 0.00002 2.08652 A12 2.09402 0.00005 0.00000 -0.00015 -0.00014 2.09388 A13 2.10268 0.00016 0.00000 -0.00001 -0.00002 2.10266 A14 2.09402 -0.00006 0.00000 -0.00009 -0.00009 2.09393 A15 2.08649 -0.00010 0.00000 0.00011 0.00011 2.08659 A16 2.08380 -0.00066 0.00000 -0.00014 -0.00014 2.08366 A17 2.10133 0.00036 0.00000 0.00009 0.00009 2.10142 A18 2.09803 0.00031 0.00000 0.00003 0.00003 2.09805 A19 2.07228 0.00026 0.00000 -0.00073 -0.00073 2.07155 A20 1.90919 -0.00004 0.00000 -0.00091 -0.00091 1.90828 A21 1.91197 -0.00011 0.00000 0.00088 0.00088 1.91285 A22 1.84056 -0.00586 0.00000 0.00021 0.00021 1.84077 A23 1.94815 0.00131 0.00000 0.00168 0.00168 1.94983 A24 1.94944 0.00201 0.00000 -0.00267 -0.00267 1.94676 A25 1.96208 0.00138 0.00000 -0.00359 -0.00358 1.95850 A26 1.96521 0.00178 0.00000 0.00058 0.00058 1.96579 A27 1.80197 -0.00022 0.00000 0.00370 0.00370 1.80567 A28 1.94575 0.00002 0.00000 -0.00117 -0.00118 1.94457 A29 1.94774 0.00046 0.00000 -0.00390 -0.00390 1.94384 A30 1.82052 -0.00020 0.00000 0.00167 0.00167 1.82219 D1 0.01542 -0.00004 0.00000 -0.00427 -0.00426 0.01116 D2 -3.11902 -0.00011 0.00000 -0.00125 -0.00125 -3.12027 D3 -3.12227 0.00003 0.00000 -0.00874 -0.00874 -3.13101 D4 0.02648 -0.00004 0.00000 -0.00572 -0.00572 0.02075 D5 -0.00092 -0.00008 0.00000 -0.00200 -0.00200 -0.00291 D6 -3.13487 -0.00012 0.00000 0.00077 0.00077 -3.13411 D7 3.13639 -0.00017 0.00000 0.00292 0.00292 3.13931 D8 0.00244 -0.00021 0.00000 0.00568 0.00568 0.00812 D9 2.13397 0.00020 0.00000 0.00343 0.00343 2.13740 D10 -2.12120 0.00026 0.00000 0.00230 0.00231 -2.11890 D11 -1.00353 0.00028 0.00000 -0.00127 -0.00127 -1.00480 D12 1.02449 0.00034 0.00000 -0.00240 -0.00240 1.02209 D13 -0.01887 0.00016 0.00000 0.00592 0.00592 -0.01295 D14 3.12703 0.00005 0.00000 0.00499 0.00499 3.13202 D15 3.11489 0.00019 0.00000 0.00262 0.00262 3.11751 D16 -0.02240 0.00008 0.00000 0.00169 0.00169 -0.02071 D17 -0.05287 0.00062 0.00000 0.00395 0.00395 -0.04891 D18 2.08271 -0.00072 0.00000 0.00068 0.00068 2.08338 D19 -2.19301 0.00107 0.00000 0.00466 0.00466 -2.18835 D20 3.09623 0.00056 0.00000 0.00712 0.00712 3.10335 D21 -1.05139 -0.00077 0.00000 0.00385 0.00385 -1.04754 D22 0.95608 0.00102 0.00000 0.00783 0.00783 0.96391 D23 0.00809 -0.00015 0.00000 -0.00136 -0.00136 0.00673 D24 -3.12948 -0.00021 0.00000 -0.00165 -0.00165 -3.13113 D25 -3.13779 -0.00004 0.00000 -0.00044 -0.00044 -3.13823 D26 0.00782 -0.00010 0.00000 -0.00072 -0.00072 0.00710 D27 0.00641 0.00000 0.00000 -0.00493 -0.00493 0.00148 D28 -3.13261 -0.00007 0.00000 -0.00751 -0.00751 -3.14011 D29 -3.13922 0.00006 0.00000 -0.00464 -0.00465 3.13932 D30 0.00494 -0.00001 0.00000 -0.00722 -0.00722 -0.00228 D31 -0.00992 0.00011 0.00000 0.00657 0.00657 -0.00335 D32 3.12405 0.00015 0.00000 0.00381 0.00381 3.12786 D33 3.12911 0.00018 0.00000 0.00913 0.00913 3.13825 D34 -0.02010 0.00022 0.00000 0.00638 0.00638 -0.01373 D35 2.04756 -0.00064 0.00000 0.00200 0.00200 2.04956 D36 -0.07903 0.00081 0.00000 0.00189 0.00189 -0.07714 D37 -2.10563 -0.00101 0.00000 -0.00081 -0.00081 -2.10643 D38 -1.93633 -0.00042 0.00000 0.00101 0.00101 -1.93532 D39 2.22027 0.00103 0.00000 0.00090 0.00090 2.22117 D40 0.19367 -0.00079 0.00000 -0.00180 -0.00180 0.19187 Item Value Threshold Converged? Maximum Force 0.006025 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.021831 0.001800 NO RMS Displacement 0.005078 0.001200 NO Predicted change in Energy=-4.666566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765739 0.712177 -0.049102 2 6 0 0.716107 -0.706467 -0.070479 3 6 0 1.895305 -1.447530 -0.034629 4 6 0 3.127411 -0.779087 0.006765 5 6 0 3.176049 0.615692 0.020229 6 6 0 1.993394 1.368834 -0.005656 7 1 0 1.863010 -2.535410 -0.041802 8 1 0 4.051333 -1.356064 0.024939 9 1 0 4.137830 1.126499 0.051051 10 1 0 2.035931 2.456170 0.017887 11 16 0 -1.767078 0.080492 -0.098367 12 8 0 -2.521033 0.128649 -1.332220 13 8 0 -2.487367 0.078611 1.155920 14 6 0 -0.649751 -1.298643 -0.145581 15 1 0 -0.781101 -1.914629 -1.061175 16 1 0 -0.826928 -2.020206 0.678758 17 6 0 -0.558926 1.396171 -0.077128 18 1 0 -0.689590 2.062621 0.800832 19 1 0 -0.646428 2.072530 -0.952576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419673 0.000000 3 C 2.437307 1.393186 0.000000 4 C 2.793651 2.413634 1.402361 0.000000 5 C 2.413237 2.794217 2.429033 1.395691 0.000000 6 C 1.392919 2.437732 2.818221 2.428932 1.402343 7 H 3.427956 2.158991 1.088383 2.164657 3.414288 8 H 3.883070 3.399238 2.158790 1.089434 2.157305 9 H 3.398925 3.883648 3.414950 2.157351 1.089448 10 H 2.158561 3.428122 3.906586 3.414431 2.165003 11 S 2.610865 2.605051 3.968875 4.970508 4.973430 12 O 3.576278 3.573301 4.865400 5.875524 5.875633 13 O 3.526497 3.518899 4.791068 5.794992 5.801080 14 C 2.460959 1.490597 2.551820 3.815770 4.281228 15 H 3.212027 2.163969 2.904328 4.207899 4.819854 16 H 3.245349 2.160607 2.871834 4.198660 4.837917 17 C 1.491096 2.459032 3.756553 4.281105 3.816892 18 H 2.159645 3.225371 4.438563 4.824452 4.200727 19 H 2.158944 3.218295 4.437776 4.826377 4.204766 6 7 8 9 10 6 C 0.000000 7 H 3.906588 0.000000 8 H 3.414838 2.486779 0.000000 9 H 2.158830 4.311960 2.484206 0.000000 10 H 1.088423 4.994931 4.312195 2.487390 0.000000 11 S 3.976125 4.474783 5.994398 5.998699 4.485559 12 O 4.865992 5.289822 6.873300 6.873834 5.292075 13 O 4.805326 5.214732 6.789110 6.797944 5.235278 14 C 3.757822 2.802558 4.704526 5.370373 4.619332 15 H 4.426406 2.901002 4.984381 5.889090 5.310737 16 H 4.461864 2.832033 4.966488 5.911395 5.354499 17 C 2.553467 4.617830 5.370261 4.706237 2.804622 18 H 2.886203 5.326133 5.896251 4.974181 2.862926 19 H 2.891454 5.325402 5.897436 4.979092 2.878198 11 12 13 14 15 11 S 0.000000 12 O 1.446776 0.000000 13 O 1.446394 2.488871 0.000000 14 C 1.775574 2.635710 2.639615 0.000000 15 H 2.424801 2.697372 3.435092 1.111307 0.000000 16 H 2.429143 3.395821 2.718414 1.109766 1.743735 17 C 1.786364 2.651741 2.641072 2.697213 3.461085 18 H 2.428658 3.412381 2.700813 3.492189 4.392490 19 H 2.440030 2.727077 3.436645 3.466419 3.990911 16 17 18 19 16 H 0.000000 17 C 3.509248 0.000000 18 H 4.086960 1.109975 0.000000 19 H 4.409572 1.109742 1.753967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702473 0.712249 -0.013018 2 6 0 0.698023 -0.707417 -0.011358 3 6 0 1.900959 -1.409929 0.008384 4 6 0 3.111550 -0.702060 0.010703 5 6 0 3.115593 0.693595 0.001524 6 6 0 1.909043 1.408230 -0.008362 7 1 0 1.903518 -2.498260 0.018739 8 1 0 4.053727 -1.248995 0.016203 9 1 0 4.060899 1.235161 0.002013 10 1 0 1.917109 2.496608 -0.002585 11 16 0 -1.809179 -0.000377 0.006583 12 8 0 -2.592268 0.003839 -1.209934 13 8 0 -2.500209 -0.004900 1.277218 14 6 0 -0.649439 -1.343865 -0.045426 15 1 0 -0.781778 -1.978428 -0.948099 16 1 0 -0.784447 -2.057286 0.793850 17 6 0 -0.643802 1.353229 -0.020665 18 1 0 -0.775756 2.029283 0.849728 19 1 0 -0.772980 2.012232 -0.904155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5289003 0.6748695 0.5992032 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 340.8716229831 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001770 -0.000040 0.000093 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101536448297 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133669 -0.000678893 -0.000302481 2 6 0.000198150 0.000331263 -0.001058561 3 6 -0.000103278 -0.000028166 -0.000364162 4 6 0.000079213 0.000008029 -0.000045744 5 6 0.000102929 -0.000010009 -0.000124657 6 6 -0.000123139 0.000075850 0.001007803 7 1 0.000011237 -0.000013176 -0.000114327 8 1 -0.000029082 -0.000034537 0.000227252 9 1 -0.000024745 0.000030110 0.000034774 10 1 0.000042970 0.000015586 -0.000421000 11 16 0.001018741 0.003082558 -0.000163827 12 8 0.000733323 0.000350750 0.000105151 13 8 0.000118002 -0.000138791 -0.000026832 14 6 0.000497654 -0.001983623 0.000600669 15 1 0.000492493 0.000530058 -0.000003897 16 1 -0.000256577 0.000260805 0.000545038 17 6 -0.000906181 -0.001603444 0.000080422 18 1 -0.000056674 0.000218050 -0.000333377 19 1 -0.000661366 -0.000412419 0.000357755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082558 RMS 0.000670662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008449035 RMS 0.001767549 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05467 0.00371 0.00947 0.01283 0.01392 Eigenvalues --- 0.01975 0.02289 0.02746 0.03104 0.03297 Eigenvalues --- 0.04081 0.04815 0.04952 0.05431 0.07652 Eigenvalues --- 0.08746 0.08938 0.09243 0.10508 0.10915 Eigenvalues --- 0.11099 0.11170 0.12676 0.14255 0.15175 Eigenvalues --- 0.15660 0.16116 0.16486 0.21447 0.24318 Eigenvalues --- 0.25175 0.26140 0.26236 0.26481 0.26588 Eigenvalues --- 0.27496 0.28076 0.28193 0.34534 0.37215 Eigenvalues --- 0.41279 0.43130 0.46369 0.49254 0.52376 Eigenvalues --- 0.52695 0.53145 0.53640 0.68240 0.79583 Eigenvalues --- 7.25708 Eigenvectors required to have negative eigenvalues: D12 D10 D34 D30 D33 1 0.34431 0.32751 0.27668 -0.23561 0.22299 D11 D16 D28 D9 D32 1 0.21737 0.21056 -0.20562 0.20057 0.19180 RFO step: Lambda0=7.248349559D-05 Lambda=-7.42808025D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013859 RMS(Int)= 0.00003915 Iteration 2 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 -0.00338 0.00000 0.00004 0.00004 2.68283 R2 2.63224 -0.00024 0.00000 0.00000 0.00000 2.63223 R3 2.81776 0.00062 0.00000 -0.00011 -0.00011 2.81766 R4 2.63274 -0.00063 0.00000 -0.00004 -0.00004 2.63271 R5 2.81682 -0.00327 0.00000 -0.00002 -0.00002 2.81680 R6 2.65008 0.00035 0.00000 0.00001 0.00001 2.65009 R7 2.05675 0.00001 0.00000 0.00000 0.00000 2.05674 R8 2.63747 0.00092 0.00000 -0.00001 -0.00001 2.63746 R9 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R10 2.65004 0.00068 0.00000 0.00003 0.00003 2.65007 R11 2.05876 -0.00001 0.00000 -0.00001 -0.00001 2.05875 R12 2.05682 0.00001 0.00000 0.00000 0.00000 2.05682 R13 2.73401 -0.00046 0.00000 -0.00005 -0.00005 2.73396 R14 2.73329 -0.00008 0.00000 0.00000 0.00000 2.73329 R15 3.35535 0.00138 0.00000 0.00100 0.00100 3.35634 R16 2.10007 -0.00035 0.00000 0.00002 0.00002 2.10008 R17 2.09715 0.00028 0.00000 -0.00014 -0.00014 2.09701 R18 2.09755 -0.00013 0.00000 0.00024 0.00024 2.09779 R19 2.09711 -0.00048 0.00000 -0.00026 -0.00026 2.09685 A1 2.09713 0.00018 0.00000 -0.00010 -0.00011 2.09702 A2 2.01202 -0.00386 0.00000 0.00018 0.00018 2.01219 A3 2.17404 0.00368 0.00000 -0.00007 -0.00007 2.17396 A4 2.09619 0.00223 0.00000 0.00003 0.00002 2.09622 A5 2.01505 -0.00845 0.00000 -0.00006 -0.00006 2.01498 A6 2.17190 0.00622 0.00000 0.00002 0.00003 2.17193 A7 2.08388 -0.00157 0.00000 -0.00002 -0.00003 2.08384 A8 2.10179 0.00079 0.00000 0.00003 0.00003 2.10182 A9 2.09752 0.00078 0.00000 0.00000 0.00000 2.09752 A10 2.10278 -0.00011 0.00000 0.00000 -0.00001 2.10278 A11 2.08652 0.00002 0.00000 -0.00003 -0.00003 2.08649 A12 2.09388 0.00010 0.00000 0.00003 0.00003 2.09391 A13 2.10266 0.00021 0.00000 -0.00005 -0.00006 2.10261 A14 2.09393 -0.00006 0.00000 0.00007 0.00007 2.09400 A15 2.08659 -0.00014 0.00000 -0.00002 -0.00002 2.08657 A16 2.08366 -0.00093 0.00000 0.00006 0.00005 2.08371 A17 2.10142 0.00050 0.00000 -0.00005 -0.00005 2.10137 A18 2.09805 0.00043 0.00000 0.00000 0.00001 2.09806 A19 2.07155 0.00037 0.00000 0.00018 0.00018 2.07173 A20 1.90828 0.00012 0.00000 0.00042 0.00042 1.90870 A21 1.91285 -0.00023 0.00000 -0.00056 -0.00056 1.91229 A22 1.84077 -0.00811 0.00000 -0.00025 -0.00025 1.84052 A23 1.94983 0.00167 0.00000 -0.00108 -0.00108 1.94875 A24 1.94676 0.00299 0.00000 0.00122 0.00122 1.94799 A25 1.95850 0.00237 0.00000 -0.00003 -0.00003 1.95847 A26 1.96579 0.00222 0.00000 0.00073 0.00073 1.96652 A27 1.80567 -0.00062 0.00000 -0.00057 -0.00057 1.80511 A28 1.94457 0.00026 0.00000 -0.00095 -0.00095 1.94362 A29 1.94384 0.00108 0.00000 0.00129 0.00129 1.94513 A30 1.82219 -0.00039 0.00000 -0.00084 -0.00084 1.82135 D1 0.01116 -0.00001 0.00000 0.00565 0.00565 0.01680 D2 -3.12027 -0.00009 0.00000 0.00678 0.00678 -3.11349 D3 -3.13101 0.00010 0.00000 0.00907 0.00907 -3.12194 D4 0.02075 0.00002 0.00000 0.01020 0.01020 0.03095 D5 -0.00291 -0.00003 0.00000 0.00158 0.00158 -0.00133 D6 -3.13411 -0.00016 0.00000 0.00026 0.00026 -3.13385 D7 3.13931 -0.00015 0.00000 -0.00217 -0.00217 3.13713 D8 0.00812 -0.00028 0.00000 -0.00350 -0.00350 0.00462 D9 2.13740 0.00009 0.00000 -0.01412 -0.01412 2.12328 D10 -2.11890 0.00045 0.00000 -0.01495 -0.01495 -2.13385 D11 -1.00480 0.00021 0.00000 -0.01053 -0.01053 -1.01532 D12 1.02209 0.00057 0.00000 -0.01136 -0.01136 1.01073 D13 -0.01295 0.00010 0.00000 -0.00620 -0.00620 -0.01915 D14 3.13202 0.00003 0.00000 -0.00689 -0.00689 3.12512 D15 3.11751 0.00009 0.00000 -0.00744 -0.00744 3.11007 D16 -0.02071 0.00002 0.00000 -0.00814 -0.00814 -0.02885 D17 -0.04891 0.00042 0.00000 -0.00070 -0.00070 -0.04962 D18 2.08338 -0.00095 0.00000 -0.00153 -0.00153 2.08186 D19 -2.18835 0.00120 0.00000 -0.00214 -0.00214 -2.19049 D20 3.10335 0.00037 0.00000 0.00049 0.00049 3.10383 D21 -1.04754 -0.00100 0.00000 -0.00034 -0.00034 -1.04788 D22 0.96391 0.00115 0.00000 -0.00095 -0.00095 0.96296 D23 0.00673 -0.00014 0.00000 -0.00041 -0.00041 0.00632 D24 -3.13113 -0.00016 0.00000 -0.00137 -0.00137 -3.13249 D25 -3.13823 -0.00007 0.00000 0.00028 0.00028 -3.13795 D26 0.00710 -0.00009 0.00000 -0.00068 -0.00068 0.00643 D27 0.00148 0.00007 0.00000 0.00771 0.00771 0.00919 D28 -3.14011 0.00005 0.00000 0.01184 0.01184 -3.12828 D29 3.13932 0.00009 0.00000 0.00867 0.00867 -3.13520 D30 -0.00228 0.00007 0.00000 0.01280 0.01280 0.01052 D31 -0.00335 0.00001 0.00000 -0.00822 -0.00822 -0.01157 D32 3.12786 0.00014 0.00000 -0.00690 -0.00690 3.12096 D33 3.13825 0.00003 0.00000 -0.01234 -0.01234 3.12591 D34 -0.01373 0.00016 0.00000 -0.01102 -0.01102 -0.02474 D35 2.04956 -0.00098 0.00000 -0.00736 -0.00736 2.04221 D36 -0.07714 0.00089 0.00000 -0.00585 -0.00585 -0.08299 D37 -2.10643 -0.00138 0.00000 -0.00559 -0.00559 -2.11203 D38 -1.93532 -0.00059 0.00000 -0.00722 -0.00722 -1.94253 D39 2.22117 0.00128 0.00000 -0.00571 -0.00571 2.21546 D40 0.19187 -0.00098 0.00000 -0.00545 -0.00545 0.18642 Item Value Threshold Converged? Maximum Force 0.008449 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.046397 0.001800 NO RMS Displacement 0.010139 0.001200 NO Predicted change in Energy=-8.857781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765574 0.712022 -0.048343 2 6 0 0.716060 -0.706682 -0.067308 3 6 0 1.895172 -1.447636 -0.027342 4 6 0 3.127395 -0.779055 0.008210 5 6 0 3.176200 0.615774 0.011326 6 6 0 1.993345 1.368772 -0.009953 7 1 0 1.862730 -2.535533 -0.026185 8 1 0 4.051221 -1.356024 0.030879 9 1 0 4.138251 1.126763 0.026499 10 1 0 2.035872 2.456145 0.011970 11 16 0 -1.767002 0.080911 -0.104086 12 8 0 -2.510178 0.134167 -1.344221 13 8 0 -2.497931 0.074447 1.144016 14 6 0 -0.649534 -1.298955 -0.146117 15 1 0 -0.777072 -1.915088 -1.062162 16 1 0 -0.830075 -2.020833 0.677115 17 6 0 -0.559203 1.395951 -0.068505 18 1 0 -0.688885 2.052399 0.817261 19 1 0 -0.648034 2.082865 -0.935387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419695 0.000000 3 C 2.437326 1.393168 0.000000 4 C 2.793690 2.413602 1.402368 0.000000 5 C 2.413284 2.794165 2.429030 1.395686 0.000000 6 C 1.392917 2.437675 2.818173 2.428901 1.402357 7 H 3.427953 2.158991 1.088381 2.164665 3.414285 8 H 3.883114 3.399204 2.158780 1.089433 2.157321 9 H 3.398906 3.883518 3.414942 2.157384 1.089441 10 H 2.158531 3.428070 3.906513 3.414374 2.165020 11 S 2.610622 2.605236 3.969114 4.970641 4.973393 12 O 3.569841 3.570175 4.862446 5.869009 5.865522 13 O 3.532518 3.522386 4.794598 5.801966 5.811349 14 C 2.460918 1.490585 2.551811 3.815665 4.281029 15 H 3.210809 2.163197 2.903490 4.204893 4.815184 16 H 3.246672 2.161409 2.872592 4.201311 4.842025 17 C 1.491039 2.459138 3.756546 4.281067 3.816842 18 H 2.159011 3.220071 4.431811 4.820341 4.201465 19 H 2.159710 3.224265 4.444872 4.830613 4.203973 6 7 8 9 10 6 C 0.000000 7 H 3.906524 0.000000 8 H 3.414826 2.486763 0.000000 9 H 2.158823 4.311981 2.484316 0.000000 10 H 1.088424 4.994825 4.312148 2.487461 0.000000 11 S 3.975885 4.475132 5.994558 5.998572 4.485204 12 O 4.856567 5.290259 6.867571 6.860446 5.281799 13 O 4.814404 5.215049 6.795345 6.811396 5.244939 14 C 3.757675 2.802673 4.704432 5.369989 4.619217 15 H 4.423358 2.902887 4.981938 5.882044 5.307927 16 H 4.464660 2.830326 4.968566 5.917341 5.357182 17 C 2.553364 4.617804 5.370219 4.706119 2.804443 18 H 2.888943 5.317073 5.891040 4.978288 2.869810 19 H 2.888467 5.334809 5.902765 4.974724 2.870571 11 12 13 14 15 11 S 0.000000 12 O 1.446749 0.000000 13 O 1.446394 2.488984 0.000000 14 C 1.776101 2.636530 2.639555 0.000000 15 H 2.425260 2.698641 3.433194 1.111316 0.000000 16 H 2.430110 3.398908 2.718444 1.109691 1.743294 17 C 1.785881 2.650632 2.641069 2.697536 3.463784 18 H 2.428575 3.415951 2.700316 3.487294 4.391009 19 H 2.439461 2.726197 3.432168 3.472702 4.002044 16 17 18 19 16 H 0.000000 17 C 3.507667 0.000000 18 H 4.078087 1.110100 0.000000 19 H 4.412895 1.109606 1.753388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702263 0.712147 -0.007795 2 6 0 0.698194 -0.707541 -0.008703 3 6 0 1.901252 -1.409785 0.011852 4 6 0 3.111717 -0.701685 0.009966 5 6 0 3.115477 0.693919 -0.004670 6 6 0 1.908731 1.408317 -0.006597 7 1 0 1.904023 -2.498062 0.026717 8 1 0 4.053986 -1.248437 0.017387 9 1 0 4.060601 1.235609 -0.018591 10 1 0 1.916596 2.496683 0.001373 11 16 0 -1.809203 -0.000408 0.004567 12 8 0 -2.582682 0.013323 -1.217981 13 8 0 -2.509975 -0.014488 1.269785 14 6 0 -0.649020 -1.344198 -0.047776 15 1 0 -0.778095 -1.975640 -0.953118 16 1 0 -0.786718 -2.061014 0.788063 17 6 0 -0.644033 1.352984 -0.004391 18 1 0 -0.773989 2.016097 0.876356 19 1 0 -0.775389 2.025679 -0.877005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287164 0.6748754 0.5992033 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 340.8707571772 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001864 0.000489 -0.000041 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101527031738 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067560 -0.000694906 0.000062690 2 6 0.000145325 0.000335686 -0.001086144 3 6 -0.000094981 -0.000029752 -0.000300249 4 6 0.000084528 0.000010073 -0.000000613 5 6 0.000095899 -0.000013102 -0.000311349 6 6 -0.000114898 0.000090776 0.000787948 7 1 0.000012987 -0.000013563 -0.000211465 8 1 -0.000023527 -0.000029966 0.000088234 9 1 -0.000027601 0.000027295 0.000383383 10 1 0.000048216 0.000015672 -0.000469492 11 16 0.001043845 0.002786333 -0.000103288 12 8 0.000692526 0.000278667 0.000125602 13 8 0.000117247 -0.000112574 -0.000010810 14 6 0.000408504 -0.001843821 0.000581408 15 1 0.000451619 0.000528793 -0.000021867 16 1 -0.000259725 0.000347458 0.000574203 17 6 -0.000821610 -0.001475484 -0.000036083 18 1 -0.000073408 0.000204388 -0.000319042 19 1 -0.000617387 -0.000411973 0.000266935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786333 RMS 0.000624307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007931315 RMS 0.001657248 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03547 0.00792 0.00863 0.01237 0.01380 Eigenvalues --- 0.01987 0.02292 0.02727 0.03105 0.03289 Eigenvalues --- 0.04137 0.04491 0.04942 0.05338 0.07805 Eigenvalues --- 0.08753 0.08914 0.09138 0.10912 0.11002 Eigenvalues --- 0.11099 0.11235 0.12703 0.14318 0.15181 Eigenvalues --- 0.15667 0.16120 0.16485 0.21370 0.24292 Eigenvalues --- 0.25182 0.26099 0.26242 0.26479 0.26561 Eigenvalues --- 0.27457 0.28019 0.28192 0.34459 0.37211 Eigenvalues --- 0.41309 0.43524 0.46390 0.49287 0.52368 Eigenvalues --- 0.52694 0.53142 0.53639 0.68238 0.79612 Eigenvalues --- 7.27087 Eigenvectors required to have negative eigenvalues: D35 D38 D37 D36 D40 1 -0.36073 -0.32873 -0.29240 -0.26976 -0.26040 D39 D34 D33 D19 D17 1 -0.23775 0.19782 0.18613 0.18606 0.18520 RFO step: Lambda0=7.904959021D-05 Lambda=-1.06877988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01961227 RMS(Int)= 0.00015374 Iteration 2 RMS(Cart)= 0.00016753 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68283 -0.00321 0.00000 -0.00016 -0.00016 2.68268 R2 2.63223 -0.00022 0.00000 0.00010 0.00010 2.63233 R3 2.81766 0.00057 0.00000 -0.00022 -0.00022 2.81744 R4 2.63271 -0.00058 0.00000 0.00003 0.00003 2.63274 R5 2.81680 -0.00310 0.00000 -0.00001 -0.00001 2.81679 R6 2.65009 0.00034 0.00000 -0.00002 -0.00002 2.65007 R7 2.05674 0.00001 0.00000 0.00001 0.00001 2.05675 R8 2.63746 0.00086 0.00000 0.00005 0.00005 2.63751 R9 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 R10 2.65007 0.00064 0.00000 -0.00004 -0.00004 2.65003 R11 2.05875 -0.00001 0.00000 0.00000 0.00000 2.05874 R12 2.05682 0.00001 0.00000 0.00002 0.00002 2.05684 R13 2.73396 -0.00045 0.00000 0.00020 0.00020 2.73416 R14 2.73329 -0.00007 0.00000 -0.00019 -0.00019 2.73310 R15 3.35634 0.00113 0.00000 0.00057 0.00057 3.35692 R16 2.10008 -0.00033 0.00000 -0.00034 -0.00034 2.09974 R17 2.09701 0.00024 0.00000 0.00015 0.00015 2.09716 R18 2.09779 -0.00013 0.00000 -0.00061 -0.00061 2.09718 R19 2.09685 -0.00041 0.00000 0.00052 0.00052 2.09738 A1 2.09702 0.00018 0.00000 -0.00011 -0.00011 2.09691 A2 2.01219 -0.00364 0.00000 0.00019 0.00019 2.01238 A3 2.17396 0.00346 0.00000 -0.00009 -0.00009 2.17388 A4 2.09622 0.00209 0.00000 0.00016 0.00016 2.09637 A5 2.01498 -0.00793 0.00000 -0.00014 -0.00014 2.01484 A6 2.17193 0.00585 0.00000 0.00002 0.00002 2.17195 A7 2.08384 -0.00147 0.00000 0.00000 0.00000 2.08384 A8 2.10182 0.00074 0.00000 0.00000 0.00001 2.10182 A9 2.09752 0.00073 0.00000 -0.00001 -0.00001 2.09751 A10 2.10278 -0.00011 0.00000 -0.00003 -0.00003 2.10275 A11 2.08649 0.00002 0.00000 -0.00002 -0.00002 2.08647 A12 2.09391 0.00009 0.00000 0.00005 0.00005 2.09396 A13 2.10261 0.00020 0.00000 0.00000 0.00000 2.10261 A14 2.09400 -0.00006 0.00000 0.00005 0.00005 2.09405 A15 2.08657 -0.00013 0.00000 -0.00004 -0.00004 2.08653 A16 2.08371 -0.00088 0.00000 0.00010 0.00009 2.08381 A17 2.10137 0.00048 0.00000 -0.00010 -0.00010 2.10128 A18 2.09806 0.00040 0.00000 0.00003 0.00003 2.09809 A19 2.07173 0.00036 0.00000 0.00042 0.00042 2.07215 A20 1.90870 0.00002 0.00000 -0.00061 -0.00061 1.90809 A21 1.91229 -0.00019 0.00000 0.00024 0.00024 1.91254 A22 1.84052 -0.00758 0.00000 -0.00099 -0.00099 1.83952 A23 1.94875 0.00160 0.00000 -0.00036 -0.00036 1.94839 A24 1.94799 0.00277 0.00000 0.00048 0.00048 1.94847 A25 1.95847 0.00222 0.00000 0.00103 0.00103 1.95950 A26 1.96652 0.00200 0.00000 -0.00082 -0.00082 1.96570 A27 1.80511 -0.00053 0.00000 0.00071 0.00071 1.80581 A28 1.94362 0.00030 0.00000 0.00217 0.00217 1.94579 A29 1.94513 0.00097 0.00000 -0.00098 -0.00098 1.94415 A30 1.82135 -0.00034 0.00000 -0.00011 -0.00011 1.82124 D1 0.01680 -0.00009 0.00000 -0.00774 -0.00774 0.00906 D2 -3.11349 -0.00019 0.00000 -0.01167 -0.01167 -3.12516 D3 -3.12194 -0.00007 0.00000 -0.00534 -0.00534 -3.12728 D4 0.03095 -0.00018 0.00000 -0.00927 -0.00927 0.02169 D5 -0.00133 -0.00006 0.00000 0.00333 0.00333 0.00200 D6 -3.13385 -0.00015 0.00000 0.00024 0.00024 -3.13360 D7 3.13713 -0.00009 0.00000 0.00070 0.00070 3.13783 D8 0.00462 -0.00017 0.00000 -0.00239 -0.00239 0.00223 D9 2.12328 0.00013 0.00000 0.02992 0.02992 2.15320 D10 -2.13385 0.00051 0.00000 0.03053 0.03053 -2.10333 D11 -1.01532 0.00015 0.00000 0.03244 0.03244 -0.98288 D12 1.01073 0.00053 0.00000 0.03305 0.03305 1.04378 D13 -0.01915 0.00020 0.00000 0.00551 0.00551 -0.01364 D14 3.12512 0.00011 0.00000 0.00575 0.00575 3.13087 D15 3.11007 0.00022 0.00000 0.00981 0.00981 3.11988 D16 -0.02885 0.00013 0.00000 0.01005 0.01005 -0.01879 D17 -0.04962 0.00035 0.00000 -0.01127 -0.01127 -0.06089 D18 2.08186 -0.00088 0.00000 -0.01086 -0.01086 2.07099 D19 -2.19049 0.00120 0.00000 -0.00990 -0.00990 -2.20039 D20 3.10383 0.00027 0.00000 -0.01540 -0.01540 3.08844 D21 -1.04788 -0.00096 0.00000 -0.01498 -0.01498 -1.06286 D22 0.96296 0.00112 0.00000 -0.01403 -0.01403 0.94894 D23 0.00632 -0.00015 0.00000 0.00102 0.00102 0.00733 D24 -3.13249 -0.00017 0.00000 0.00166 0.00166 -3.13084 D25 -3.13795 -0.00006 0.00000 0.00077 0.00077 -3.13718 D26 0.00643 -0.00008 0.00000 0.00141 0.00141 0.00784 D27 0.00919 -0.00004 0.00000 -0.00544 -0.00544 0.00374 D28 -3.12828 -0.00011 0.00000 -0.00778 -0.00778 -3.13606 D29 -3.13520 -0.00001 0.00000 -0.00609 -0.00608 -3.14129 D30 0.01052 -0.00008 0.00000 -0.00843 -0.00843 0.00209 D31 -0.01157 0.00014 0.00000 0.00320 0.00320 -0.00837 D32 3.12096 0.00022 0.00000 0.00629 0.00629 3.12725 D33 3.12591 0.00021 0.00000 0.00553 0.00553 3.13145 D34 -0.02474 0.00029 0.00000 0.00862 0.00862 -0.01612 D35 2.04221 -0.00084 0.00000 0.02091 0.02091 2.06312 D36 -0.08299 0.00085 0.00000 0.02140 0.02140 -0.06159 D37 -2.11203 -0.00129 0.00000 0.02036 0.02036 -2.09167 D38 -1.94253 -0.00049 0.00000 0.02118 0.02118 -1.92136 D39 2.21546 0.00120 0.00000 0.02166 0.02166 2.23712 D40 0.18642 -0.00094 0.00000 0.02063 0.02063 0.20704 Item Value Threshold Converged? Maximum Force 0.007931 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.062230 0.001800 NO RMS Displacement 0.019616 0.001200 NO Predicted change in Energy=-1.416867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765461 0.711909 -0.054338 2 6 0 0.716188 -0.706688 -0.075559 3 6 0 1.895192 -1.447741 -0.033710 4 6 0 3.127086 -0.779248 0.012711 5 6 0 3.175574 0.615558 0.025922 6 6 0 1.992873 1.368518 -0.002516 7 1 0 1.862927 -2.535633 -0.039672 8 1 0 4.050899 -1.356235 0.035307 9 1 0 4.137227 1.126581 0.056847 10 1 0 2.035149 2.455865 0.021414 11 16 0 -1.766335 0.080967 -0.088229 12 8 0 -2.536468 0.131895 -1.312031 13 8 0 -2.469282 0.076241 1.175737 14 6 0 -0.649484 -1.298889 -0.153456 15 1 0 -0.781492 -1.904259 -1.075801 16 1 0 -0.825762 -2.029796 0.662810 17 6 0 -0.558928 1.395992 -0.084027 18 1 0 -0.685205 2.075103 0.784574 19 1 0 -0.651713 2.060269 -0.968317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419610 0.000000 3 C 2.437377 1.393184 0.000000 4 C 2.793800 2.413604 1.402355 0.000000 5 C 2.413374 2.794139 2.429019 1.395710 0.000000 6 C 1.392969 2.437568 2.818124 2.428902 1.402334 7 H 3.427999 2.159014 1.088387 2.164655 3.414286 8 H 3.883215 3.399191 2.158752 1.089429 2.157371 9 H 3.398988 3.883544 3.414975 2.157433 1.089439 10 H 2.158525 3.427944 3.906503 3.414433 2.165022 11 S 2.609449 2.604512 3.968211 4.969480 4.972051 12 O 3.580634 3.579365 4.875343 5.887356 5.886550 13 O 3.518624 3.510831 4.778484 5.779604 5.785960 14 C 2.460732 1.490580 2.551837 3.815772 4.281162 15 H 3.206366 2.162800 2.908436 4.210402 4.818884 16 H 3.250114 2.161809 2.868366 4.196607 4.838824 17 C 1.490924 2.459116 3.756601 4.281089 3.816762 18 H 2.160209 3.231422 4.442799 4.824588 4.196599 19 H 2.159123 3.213132 4.434675 4.827482 4.209967 6 7 8 9 10 6 C 0.000000 7 H 3.906489 0.000000 8 H 3.414847 2.486729 0.000000 9 H 2.158775 4.312025 2.484410 0.000000 10 H 1.088432 4.994842 4.312256 2.487364 0.000000 11 S 3.974516 4.474427 5.993415 5.997199 4.483687 12 O 4.874320 5.299932 6.886455 6.884870 5.298924 13 O 4.792607 5.202608 6.772394 6.782410 5.223502 14 C 3.757644 2.802622 4.704521 5.370263 4.619092 15 H 4.422681 2.909493 4.988676 5.887502 5.305471 16 H 4.464964 2.824607 4.962788 5.912797 5.358859 17 C 2.553250 4.617902 5.370242 4.705985 2.804226 18 H 2.879388 5.332096 5.896284 4.968413 2.850916 19 H 2.899159 5.320536 5.898671 4.985647 2.890552 11 12 13 14 15 11 S 0.000000 12 O 1.446855 0.000000 13 O 1.446294 2.489298 0.000000 14 C 1.776405 2.636314 2.639962 0.000000 15 H 2.426177 2.698457 3.440994 1.111135 0.000000 16 H 2.429827 3.391080 2.720228 1.109770 1.743700 17 C 1.785256 2.648886 2.641629 2.697295 3.453231 18 H 2.430474 3.405728 2.707654 3.502142 4.393812 19 H 2.436098 2.718284 3.440479 3.456580 3.968107 16 17 18 19 16 H 0.000000 17 C 3.516389 0.000000 18 H 4.109110 1.109778 0.000000 19 H 4.406757 1.109884 1.753274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701555 0.711955 -0.021637 2 6 0 0.697851 -0.707650 -0.020314 3 6 0 1.900894 -1.409743 0.006446 4 6 0 3.111185 -0.701422 0.015297 5 6 0 3.114701 0.694255 0.006343 6 6 0 1.907871 1.408340 -0.007108 7 1 0 1.903796 -2.498068 0.017646 8 1 0 4.053493 -1.248046 0.026018 9 1 0 4.059725 1.236292 0.008105 10 1 0 1.915382 2.496727 -0.000562 11 16 0 -1.808591 -0.000343 0.010438 12 8 0 -2.606447 0.006481 -1.196528 13 8 0 -2.483312 -0.007617 1.289682 14 6 0 -0.649274 -1.344518 -0.058800 15 1 0 -0.781648 -1.968330 -0.968721 16 1 0 -0.783938 -2.067696 0.772144 17 6 0 -0.644649 1.352642 -0.032141 18 1 0 -0.773926 2.041012 0.828696 19 1 0 -0.778165 1.999525 -0.924082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284383 0.6752026 0.5994925 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 340.8933302696 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001443 -0.001286 -0.000046 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101535324544 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871484 -0.000603523 0.000250201 2 6 0.000161552 0.000238739 -0.000901097 3 6 -0.000080291 -0.000014532 -0.000366167 4 6 0.000078466 0.000015034 -0.000079477 5 6 0.000084672 -0.000015319 -0.000176689 6 6 -0.000120985 0.000102634 0.000460426 7 1 0.000007434 -0.000010029 -0.000129194 8 1 -0.000023129 -0.000027130 0.000197189 9 1 -0.000023179 0.000020261 0.000199233 10 1 0.000051460 0.000011580 -0.000332776 11 16 0.000851258 0.002457505 -0.000167024 12 8 0.000646544 0.000274987 0.000101997 13 8 0.000083649 -0.000103946 -0.000064998 14 6 0.000388190 -0.001706231 0.000595252 15 1 0.000335591 0.000509792 -0.000038754 16 1 -0.000173493 0.000337385 0.000509854 17 6 -0.000819168 -0.001340012 -0.000155230 18 1 -0.000109034 0.000073394 -0.000231689 19 1 -0.000468055 -0.000220588 0.000328942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457505 RMS 0.000548867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007022344 RMS 0.001460265 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00909 0.00473 0.00821 0.01232 0.01358 Eigenvalues --- 0.01955 0.02289 0.02713 0.03106 0.03282 Eigenvalues --- 0.04076 0.04609 0.04919 0.05409 0.07767 Eigenvalues --- 0.08747 0.08902 0.09146 0.10909 0.10964 Eigenvalues --- 0.11100 0.11217 0.12778 0.14354 0.15179 Eigenvalues --- 0.15655 0.16113 0.16484 0.21383 0.24290 Eigenvalues --- 0.25196 0.26120 0.26244 0.26480 0.26577 Eigenvalues --- 0.27478 0.28041 0.28192 0.34522 0.37220 Eigenvalues --- 0.41330 0.43605 0.46366 0.49316 0.52365 Eigenvalues --- 0.52696 0.53142 0.53639 0.68240 0.79665 Eigenvalues --- 7.23759 Eigenvectors required to have negative eigenvalues: D37 D35 D33 D19 D34 1 -0.26834 -0.26267 0.24948 0.24769 0.24744 D40 D36 D16 D38 D18 1 -0.23630 -0.23417 0.23073 -0.23064 0.22681 RFO step: Lambda0=1.548858522D-04 Lambda=-5.08274323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722150 RMS(Int)= 0.00015449 Iteration 2 RMS(Cart)= 0.00022355 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68268 -0.00281 0.00000 0.00277 0.00278 2.68546 R2 2.63233 -0.00020 0.00000 -0.00118 -0.00119 2.63114 R3 2.81744 0.00056 0.00000 0.00256 0.00256 2.82000 R4 2.63274 -0.00052 0.00000 -0.00067 -0.00066 2.63208 R5 2.81679 -0.00271 0.00000 0.00150 0.00150 2.81829 R6 2.65007 0.00030 0.00000 0.00043 0.00044 2.65050 R7 2.05675 0.00001 0.00000 0.00004 0.00004 2.05679 R8 2.63751 0.00076 0.00000 -0.00093 -0.00094 2.63657 R9 2.05872 0.00000 0.00000 0.00011 0.00011 2.05883 R10 2.65003 0.00057 0.00000 0.00039 0.00037 2.65040 R11 2.05874 -0.00001 0.00000 0.00002 0.00002 2.05876 R12 2.05684 0.00001 0.00000 0.00000 0.00000 2.05684 R13 2.73416 -0.00042 0.00000 0.00012 0.00012 2.73428 R14 2.73310 -0.00010 0.00000 -0.00019 -0.00019 2.73291 R15 3.35692 0.00104 0.00000 0.00887 0.00887 3.36578 R16 2.09974 -0.00029 0.00000 0.00038 0.00038 2.10012 R17 2.09716 0.00018 0.00000 -0.00300 -0.00300 2.09416 R18 2.09718 -0.00012 0.00000 0.00080 0.00080 2.09798 R19 2.09738 -0.00035 0.00000 0.00085 0.00085 2.09823 A1 2.09691 0.00017 0.00000 0.00096 0.00095 2.09786 A2 2.01238 -0.00323 0.00000 -0.00020 -0.00020 2.01218 A3 2.17388 0.00305 0.00000 -0.00078 -0.00078 2.17310 A4 2.09637 0.00183 0.00000 -0.00180 -0.00184 2.09453 A5 2.01484 -0.00702 0.00000 0.00102 0.00095 2.01579 A6 2.17195 0.00519 0.00000 0.00065 0.00057 2.17252 A7 2.08384 -0.00130 0.00000 0.00079 0.00080 2.08464 A8 2.10182 0.00065 0.00000 -0.00064 -0.00065 2.10117 A9 2.09751 0.00065 0.00000 -0.00013 -0.00014 2.09737 A10 2.10275 -0.00009 0.00000 0.00039 0.00038 2.10313 A11 2.08647 0.00001 0.00000 -0.00017 -0.00016 2.08631 A12 2.09396 0.00008 0.00000 -0.00022 -0.00022 2.09375 A13 2.10261 0.00018 0.00000 -0.00024 -0.00029 2.10232 A14 2.09405 -0.00006 0.00000 0.00008 0.00009 2.09414 A15 2.08653 -0.00012 0.00000 0.00014 0.00015 2.08668 A16 2.08381 -0.00079 0.00000 -0.00016 -0.00019 2.08361 A17 2.10128 0.00044 0.00000 0.00036 0.00037 2.10165 A18 2.09809 0.00035 0.00000 -0.00020 -0.00018 2.09791 A19 2.07215 0.00030 0.00000 -0.00107 -0.00107 2.07108 A20 1.90809 0.00003 0.00000 -0.00180 -0.00180 1.90629 A21 1.91254 -0.00012 0.00000 0.00086 0.00086 1.91340 A22 1.83952 -0.00663 0.00000 -0.00193 -0.00195 1.83758 A23 1.94839 0.00141 0.00000 0.00001 -0.00001 1.94838 A24 1.94847 0.00241 0.00000 0.00193 0.00192 1.95039 A25 1.95950 0.00180 0.00000 -0.00694 -0.00694 1.95255 A26 1.96570 0.00187 0.00000 0.00638 0.00638 1.97208 A27 1.80581 -0.00043 0.00000 0.00066 0.00067 1.80648 A28 1.94579 0.00025 0.00000 -0.00536 -0.00537 1.94042 A29 1.94415 0.00083 0.00000 -0.00509 -0.00510 1.93905 A30 1.82124 -0.00031 0.00000 -0.00074 -0.00077 1.82047 D1 0.00906 0.00000 0.00000 -0.00717 -0.00717 0.00190 D2 -3.12516 -0.00010 0.00000 0.01248 0.01247 -3.11268 D3 -3.12728 0.00002 0.00000 -0.00286 -0.00286 -3.13014 D4 0.02169 -0.00008 0.00000 0.01679 0.01678 0.03847 D5 0.00200 -0.00009 0.00000 0.01504 0.01504 0.01704 D6 -3.13360 -0.00012 0.00000 0.01501 0.01501 -3.11859 D7 3.13783 -0.00014 0.00000 0.01031 0.01031 -3.13504 D8 0.00223 -0.00017 0.00000 0.01029 0.01029 0.01251 D9 2.15320 -0.00001 0.00000 0.00621 0.00620 2.15940 D10 -2.10333 0.00027 0.00000 -0.00129 -0.00127 -2.10460 D11 -0.98288 0.00002 0.00000 0.01073 0.01071 -0.97217 D12 1.04378 0.00031 0.00000 0.00323 0.00324 1.04702 D13 -0.01364 0.00011 0.00000 0.00139 0.00138 -0.01227 D14 3.13087 0.00002 0.00000 -0.00438 -0.00439 3.12649 D15 3.11988 0.00017 0.00000 -0.02014 -0.02013 3.09975 D16 -0.01879 0.00007 0.00000 -0.02590 -0.02590 -0.04469 D17 -0.06089 0.00049 0.00000 -0.02789 -0.02790 -0.08879 D18 2.07099 -0.00076 0.00000 -0.03759 -0.03760 2.03340 D19 -2.20039 0.00109 0.00000 -0.03555 -0.03556 -2.23595 D20 3.08844 0.00040 0.00000 -0.00726 -0.00725 3.08118 D21 -1.06286 -0.00085 0.00000 -0.01696 -0.01695 -1.07982 D22 0.94894 0.00101 0.00000 -0.01493 -0.01492 0.93402 D23 0.00733 -0.00013 0.00000 -0.00368 -0.00368 0.00366 D24 -3.13084 -0.00018 0.00000 -0.00501 -0.00501 -3.13585 D25 -3.13718 -0.00004 0.00000 0.00207 0.00207 -3.13510 D26 0.00784 -0.00009 0.00000 0.00074 0.00074 0.00858 D27 0.00374 0.00002 0.00000 0.01177 0.01177 0.01552 D28 -3.13606 -0.00004 0.00000 0.02081 0.02082 -3.11525 D29 -3.14129 0.00007 0.00000 0.01311 0.01311 -3.12818 D30 0.00209 0.00001 0.00000 0.02215 0.02215 0.02425 D31 -0.00837 0.00009 0.00000 -0.01739 -0.01739 -0.02576 D32 3.12725 0.00012 0.00000 -0.01736 -0.01736 3.10988 D33 3.13145 0.00015 0.00000 -0.02640 -0.02640 3.10505 D34 -0.01612 0.00018 0.00000 -0.02637 -0.02637 -0.04249 D35 2.06312 -0.00082 0.00000 0.03402 0.03403 2.09715 D36 -0.06159 0.00073 0.00000 0.03927 0.03926 -0.02233 D37 -2.09167 -0.00115 0.00000 0.03884 0.03885 -2.05282 D38 -1.92136 -0.00050 0.00000 0.03187 0.03187 -1.88949 D39 2.23712 0.00105 0.00000 0.03712 0.03710 2.27422 D40 0.20704 -0.00084 0.00000 0.03668 0.03669 0.24373 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.063521 0.001800 NO RMS Displacement 0.017234 0.001200 NO Predicted change in Energy= 5.334493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765628 0.711737 -0.053558 2 6 0 0.715282 -0.708396 -0.066237 3 6 0 1.894886 -1.447662 -0.021387 4 6 0 3.126751 -0.778372 0.021141 5 6 0 3.175374 0.615990 0.023126 6 6 0 1.992067 1.368584 0.001358 7 1 0 1.862996 -2.535591 -0.016619 8 1 0 4.050599 -1.355091 0.050808 9 1 0 4.137377 1.127246 0.031461 10 1 0 2.033981 2.455755 0.032810 11 16 0 -1.769436 0.080888 -0.081740 12 8 0 -2.561900 0.125740 -1.291518 13 8 0 -2.450569 0.077940 1.194008 14 6 0 -0.649489 -1.301518 -0.165264 15 1 0 -0.777003 -1.881502 -1.104640 16 1 0 -0.829314 -2.052891 0.629196 17 6 0 -0.559544 1.396949 -0.089549 18 1 0 -0.678893 2.084941 0.773568 19 1 0 -0.644886 2.055662 -0.979298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421082 0.000000 3 C 2.437060 1.392836 0.000000 4 C 2.793010 2.414066 1.402586 0.000000 5 C 2.412866 2.795360 2.429051 1.395211 0.000000 6 C 1.392341 2.438974 2.818014 2.428440 1.402529 7 H 3.427932 2.158321 1.088407 2.164792 3.414144 8 H 3.882487 3.399449 2.158907 1.089486 2.156837 9 H 3.398318 3.884567 3.414924 2.157047 1.089450 10 H 2.158188 3.429377 3.906270 3.413775 2.165088 11 S 2.612531 2.607112 3.970814 4.972079 4.974785 12 O 3.598386 3.596807 4.894055 5.907728 5.906348 13 O 3.507427 3.497021 4.763153 5.763280 5.771629 14 C 2.463378 1.491375 2.552627 3.816860 4.282745 15 H 3.195211 2.163648 2.915587 4.209938 4.809429 16 H 3.263919 2.162654 2.865454 4.200545 4.850544 17 C 1.492278 2.461342 3.757750 4.281711 3.817356 18 H 2.157885 3.232913 4.442474 4.821580 4.192416 19 H 2.157007 3.213060 4.431852 4.822642 4.203796 6 7 8 9 10 6 C 0.000000 7 H 3.906349 0.000000 8 H 3.414441 2.486712 0.000000 9 H 2.159052 4.311786 2.483929 0.000000 10 H 1.088433 4.994518 4.311569 2.487812 0.000000 11 S 3.976678 4.477138 5.996034 5.999843 4.485432 12 O 4.894364 5.318623 6.907955 6.901710 5.320238 13 O 4.777571 5.186811 6.754678 6.771528 5.207069 14 C 3.759658 2.803143 4.705357 5.371376 4.621401 15 H 4.410673 2.929371 4.991784 5.873195 5.292185 16 H 4.478935 2.810446 4.963367 5.927780 5.374200 17 C 2.553387 4.619404 5.370926 4.706214 2.804000 18 H 2.871150 5.332439 5.892733 4.966322 2.836531 19 H 2.896081 5.319382 5.894229 4.975302 2.891499 11 12 13 14 15 11 S 0.000000 12 O 1.446919 0.000000 13 O 1.446196 2.488478 0.000000 14 C 1.781097 2.638718 2.644696 0.000000 15 H 2.425330 2.692546 3.453117 1.111336 0.000000 16 H 2.437678 3.381928 2.736407 1.108182 1.743071 17 C 1.787713 2.658972 2.638802 2.701028 3.438887 18 H 2.436609 3.413029 2.709918 3.514311 4.389757 19 H 2.443350 2.738069 3.448932 3.454466 3.941374 16 17 18 19 16 H 0.000000 17 C 3.534229 0.000000 18 H 4.143082 1.110202 0.000000 19 H 4.416048 1.110333 1.753441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703209 0.711918 -0.025308 2 6 0 0.697966 -0.709126 -0.016323 3 6 0 1.901264 -1.409979 0.013186 4 6 0 3.111764 -0.701525 0.018837 5 6 0 3.115877 0.693547 -0.000427 6 6 0 1.908951 1.407953 -0.006972 7 1 0 1.904234 -2.498175 0.034398 8 1 0 4.053979 -1.248244 0.036458 9 1 0 4.061022 1.235017 -0.020716 10 1 0 1.916804 2.496257 0.007812 11 16 0 -1.810440 0.000914 0.011576 12 8 0 -2.629866 0.002350 -1.180948 13 8 0 -2.463428 -0.004212 1.301949 14 6 0 -0.648993 -1.346516 -0.076624 15 1 0 -0.778177 -1.944418 -1.004466 16 1 0 -0.787543 -2.091063 0.732400 17 6 0 -0.643632 1.354284 -0.041966 18 1 0 -0.766222 2.051169 0.813528 19 1 0 -0.769151 1.996403 -0.939055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268307 0.6745032 0.5988122 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 340.7858266219 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000388 -0.001056 0.000125 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101337867619 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002222113 -0.001743482 0.001181027 2 6 -0.000180655 0.001176518 -0.002948141 3 6 -0.000297210 -0.000202758 0.000596859 4 6 0.000178505 -0.000167677 -0.000090883 5 6 0.000189738 0.000071383 -0.000468889 6 6 -0.000054823 0.000184224 0.000177341 7 1 0.000067953 -0.000043075 -0.000332333 8 1 -0.000040956 -0.000056327 -0.000071657 9 1 -0.000044100 0.000052998 0.000904800 10 1 0.000077286 0.000029508 -0.000714163 11 16 0.002574462 0.001886526 0.000987575 12 8 0.001403506 0.000681949 0.000160957 13 8 -0.000001144 -0.000248430 -0.000251617 14 6 0.000069460 0.000534337 0.000387047 15 1 0.000599450 0.000379403 0.000153127 16 1 -0.000520940 0.000426596 0.000927140 17 6 -0.000032901 -0.002001131 -0.000810652 18 1 -0.000749403 -0.000339109 -0.000396635 19 1 -0.001016117 -0.000621453 0.000609096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948141 RMS 0.000889957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012367750 RMS 0.002585784 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02480 0.00736 0.00878 0.01120 0.01264 Eigenvalues --- 0.01990 0.02289 0.02753 0.03106 0.03285 Eigenvalues --- 0.04156 0.04647 0.04850 0.05364 0.07989 Eigenvalues --- 0.08726 0.08964 0.09265 0.10913 0.11097 Eigenvalues --- 0.11131 0.11670 0.12878 0.14391 0.15203 Eigenvalues --- 0.15669 0.16067 0.16486 0.21353 0.24338 Eigenvalues --- 0.25243 0.26096 0.26248 0.26475 0.26547 Eigenvalues --- 0.27470 0.28035 0.28192 0.34024 0.37188 Eigenvalues --- 0.41334 0.44117 0.46458 0.49369 0.52373 Eigenvalues --- 0.52695 0.53145 0.53639 0.68239 0.79716 Eigenvalues --- 7.21958 Eigenvectors required to have negative eigenvalues: D21 D22 D20 D12 D11 1 -0.41198 -0.37401 -0.32248 0.28431 0.25557 D3 D39 D16 D15 D36 1 0.19386 0.18970 0.17977 0.16792 0.16485 RFO step: Lambda0=1.146319574D-04 Lambda=-5.73242656D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02642860 RMS(Int)= 0.00034522 Iteration 2 RMS(Cart)= 0.00053091 RMS(Int)= 0.00003130 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68546 -0.00600 0.00000 -0.00408 -0.00406 2.68139 R2 2.63114 -0.00021 0.00000 0.00181 0.00180 2.63294 R3 2.82000 0.00025 0.00000 -0.00395 -0.00395 2.81605 R4 2.63208 -0.00083 0.00000 0.00086 0.00090 2.63297 R5 2.81829 -0.00539 0.00000 -0.00227 -0.00227 2.81602 R6 2.65050 0.00053 0.00000 -0.00060 -0.00059 2.64991 R7 2.05679 0.00004 0.00000 -0.00004 -0.00004 2.05675 R8 2.63657 0.00151 0.00000 0.00136 0.00134 2.63791 R9 2.05883 -0.00001 0.00000 -0.00015 -0.00015 2.05868 R10 2.65040 0.00108 0.00000 -0.00045 -0.00049 2.64991 R11 2.05876 -0.00001 0.00000 -0.00004 -0.00004 2.05872 R12 2.05684 0.00001 0.00000 0.00000 0.00000 2.05684 R13 2.73428 -0.00088 0.00000 -0.00025 -0.00025 2.73404 R14 2.73291 -0.00022 0.00000 0.00016 0.00016 2.73307 R15 3.36578 -0.00066 0.00000 -0.01079 -0.01079 3.35500 R16 2.10012 -0.00040 0.00000 -0.00071 -0.00071 2.09941 R17 2.09416 0.00046 0.00000 0.00385 0.00385 2.09801 R18 2.09798 -0.00044 0.00000 -0.00088 -0.00088 2.09709 R19 2.09823 -0.00078 0.00000 -0.00123 -0.00123 2.09699 A1 2.09786 0.00042 0.00000 -0.00153 -0.00154 2.09633 A2 2.01218 -0.00631 0.00000 0.00097 0.00097 2.01315 A3 2.17310 0.00589 0.00000 0.00059 0.00059 2.17369 A4 2.09453 0.00343 0.00000 0.00287 0.00279 2.09732 A5 2.01579 -0.01237 0.00000 -0.00163 -0.00178 2.01401 A6 2.17252 0.00895 0.00000 -0.00051 -0.00066 2.17186 A7 2.08464 -0.00235 0.00000 -0.00116 -0.00114 2.08350 A8 2.10117 0.00123 0.00000 0.00089 0.00086 2.10203 A9 2.09737 0.00112 0.00000 0.00029 0.00026 2.09763 A10 2.10313 -0.00027 0.00000 -0.00059 -0.00061 2.10252 A11 2.08631 0.00006 0.00000 0.00016 0.00017 2.08648 A12 2.09375 0.00021 0.00000 0.00043 0.00043 2.09418 A13 2.10232 0.00023 0.00000 0.00048 0.00039 2.10271 A14 2.09414 -0.00006 0.00000 -0.00005 -0.00004 2.09410 A15 2.08668 -0.00018 0.00000 -0.00032 -0.00031 2.08637 A16 2.08361 -0.00145 0.00000 0.00039 0.00032 2.08394 A17 2.10165 0.00078 0.00000 -0.00039 -0.00036 2.10130 A18 2.09791 0.00067 0.00000 0.00001 0.00004 2.09794 A19 2.07108 0.00048 0.00000 0.00218 0.00218 2.07326 A20 1.90629 0.00013 0.00000 0.00181 0.00181 1.90810 A21 1.91340 -0.00009 0.00000 -0.00163 -0.00163 1.91177 A22 1.83758 -0.01087 0.00000 0.00195 0.00193 1.83951 A23 1.94838 0.00206 0.00000 -0.00131 -0.00133 1.94705 A24 1.95039 0.00432 0.00000 -0.00124 -0.00125 1.94914 A25 1.95255 0.00373 0.00000 0.00774 0.00774 1.96029 A26 1.97208 0.00234 0.00000 -0.00840 -0.00839 1.96368 A27 1.80648 -0.00090 0.00000 0.00117 0.00119 1.80767 A28 1.94042 0.00128 0.00000 0.00765 0.00762 1.94804 A29 1.93905 0.00174 0.00000 0.00880 0.00877 1.94782 A30 1.82047 -0.00049 0.00000 -0.00087 -0.00093 1.81954 D1 0.00190 0.00001 0.00000 0.00783 0.00784 0.00973 D2 -3.11268 -0.00045 0.00000 -0.02068 -0.02069 -3.13337 D3 -3.13014 -0.00024 0.00000 0.00387 0.00388 -3.12626 D4 0.03847 -0.00070 0.00000 -0.02464 -0.02464 0.01383 D5 0.01704 -0.00030 0.00000 -0.02068 -0.02068 -0.00364 D6 -3.11859 -0.00029 0.00000 -0.02222 -0.02221 -3.14080 D7 -3.13504 -0.00010 0.00000 -0.01634 -0.01634 3.13181 D8 0.01251 -0.00009 0.00000 -0.01787 -0.01787 -0.00536 D9 2.15940 -0.00042 0.00000 -0.00921 -0.00923 2.15017 D10 -2.10460 0.00084 0.00000 -0.00016 -0.00013 -2.10473 D11 -0.97217 -0.00064 0.00000 -0.01335 -0.01337 -0.98554 D12 1.04702 0.00061 0.00000 -0.00430 -0.00427 1.04275 D13 -0.01227 0.00020 0.00000 0.00118 0.00116 -0.01111 D14 3.12649 0.00013 0.00000 0.00953 0.00952 3.13600 D15 3.09975 0.00035 0.00000 0.03237 0.03239 3.13214 D16 -0.04469 0.00028 0.00000 0.04073 0.04075 -0.00394 D17 -0.08879 -0.00007 0.00000 0.04292 0.04290 -0.04589 D18 2.03340 -0.00126 0.00000 0.05281 0.05279 2.08619 D19 -2.23595 0.00164 0.00000 0.05266 0.05264 -2.18331 D20 3.08118 -0.00043 0.00000 0.01292 0.01294 3.09412 D21 -1.07982 -0.00162 0.00000 0.02281 0.02283 -1.05698 D22 0.93402 0.00127 0.00000 0.02267 0.02269 0.95670 D23 0.00366 -0.00014 0.00000 0.00294 0.00294 0.00660 D24 -3.13585 -0.00018 0.00000 0.00392 0.00392 -3.13192 D25 -3.13510 -0.00007 0.00000 -0.00540 -0.00540 -3.14050 D26 0.00858 -0.00011 0.00000 -0.00442 -0.00441 0.00417 D27 0.01552 -0.00017 0.00000 -0.01609 -0.01608 -0.00057 D28 -3.11525 -0.00031 0.00000 -0.02907 -0.02907 3.13887 D29 -3.12818 -0.00013 0.00000 -0.01707 -0.01707 3.13794 D30 0.02425 -0.00027 0.00000 -0.03006 -0.03006 -0.00581 D31 -0.02576 0.00039 0.00000 0.02486 0.02487 -0.00089 D32 3.10988 0.00038 0.00000 0.02640 0.02640 3.13628 D33 3.10505 0.00053 0.00000 0.03780 0.03780 -3.14034 D34 -0.04249 0.00052 0.00000 0.03933 0.03933 -0.00316 D35 2.09715 -0.00156 0.00000 -0.05374 -0.05374 2.04341 D36 -0.02233 0.00075 0.00000 -0.05777 -0.05778 -0.08011 D37 -2.05282 -0.00216 0.00000 -0.05893 -0.05892 -2.11174 D38 -1.88949 -0.00090 0.00000 -0.05072 -0.05072 -1.94021 D39 2.27422 0.00141 0.00000 -0.05475 -0.05476 2.21946 D40 0.24373 -0.00150 0.00000 -0.05591 -0.05590 0.18783 Item Value Threshold Converged? Maximum Force 0.012368 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.097746 0.001800 NO RMS Displacement 0.026402 0.001200 NO Predicted change in Energy=-2.390996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764907 0.711211 -0.055555 2 6 0 0.716688 -0.706693 -0.079801 3 6 0 1.895695 -1.448140 -0.040923 4 6 0 3.127367 -0.779635 0.008681 5 6 0 3.175278 0.615341 0.027079 6 6 0 1.992584 1.368070 -0.004459 7 1 0 1.863617 -2.535975 -0.054063 8 1 0 4.051248 -1.356516 0.030000 9 1 0 4.136414 1.126593 0.068233 10 1 0 2.034948 2.455504 0.015054 11 16 0 -1.764326 0.081870 -0.091303 12 8 0 -2.520510 0.135256 -1.323591 13 8 0 -2.480094 0.076381 1.165426 14 6 0 -0.649296 -1.298628 -0.145514 15 1 0 -0.783943 -1.913974 -1.060637 16 1 0 -0.824247 -2.019032 0.680922 17 6 0 -0.558883 1.395029 -0.080863 18 1 0 -0.686806 2.070449 0.790316 19 1 0 -0.656736 2.063300 -0.961335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418931 0.000000 3 C 2.437559 1.393310 0.000000 4 C 2.794273 2.413404 1.402275 0.000000 5 C 2.413692 2.793539 2.428973 1.395919 0.000000 6 C 1.393292 2.436848 2.818112 2.429103 1.402270 7 H 3.428029 2.159255 1.088387 2.164655 3.414357 8 H 3.883664 3.399060 2.158664 1.089404 2.157672 9 H 3.399254 3.882960 3.414965 2.157644 1.089429 10 H 2.158830 3.427287 3.906528 3.414607 2.164878 11 S 2.606601 2.603344 3.967270 4.967982 4.969738 12 O 3.568418 3.568662 4.863667 5.874563 5.873397 13 O 3.524747 3.518980 4.788213 5.789166 5.793924 14 C 2.459170 1.490174 2.551524 3.815273 4.280237 15 H 3.209474 2.161356 2.904700 4.210524 4.822447 16 H 3.243770 2.162271 2.871422 4.195625 4.833594 17 C 1.490190 2.458520 3.756349 4.280843 3.816218 18 H 2.161133 3.231009 4.443055 4.825127 4.197090 19 H 2.160937 3.215005 4.437598 4.831423 4.214010 6 7 8 9 10 6 C 0.000000 7 H 3.906490 0.000000 8 H 3.415063 2.486749 0.000000 9 H 2.158612 4.312189 2.484863 0.000000 10 H 1.088434 4.994897 4.312445 2.486964 0.000000 11 S 3.971930 4.473977 5.992042 5.994634 4.481064 12 O 4.860860 5.288454 6.873543 6.872741 5.284669 13 O 4.800203 5.213386 6.782390 6.788591 5.231557 14 C 3.756421 2.802521 4.704175 5.369395 4.617841 15 H 4.426785 2.899940 4.987917 5.893158 5.309953 16 H 4.458335 2.834087 4.963172 5.905803 5.351621 17 C 2.552753 4.617577 5.369971 4.705327 2.803884 18 H 2.881690 5.332615 5.896721 4.967466 2.856089 19 H 2.901353 5.322467 5.902796 4.991164 2.890039 11 12 13 14 15 11 S 0.000000 12 O 1.446789 0.000000 13 O 1.446279 2.490042 0.000000 14 C 1.775389 2.635400 2.638378 0.000000 15 H 2.425728 2.698917 3.434210 1.110959 0.000000 16 H 2.427729 3.396518 2.714283 1.110219 1.745190 17 C 1.782579 2.641852 2.642560 2.695949 3.458339 18 H 2.427498 3.402359 2.707932 3.496836 4.394439 19 H 2.431003 2.705963 3.434472 3.459506 3.980547 16 17 18 19 16 H 0.000000 17 C 3.508069 0.000000 18 H 4.093252 1.109734 0.000000 19 H 4.403465 1.109681 1.751924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699909 0.711339 -0.020353 2 6 0 0.697932 -0.707590 -0.021786 3 6 0 1.901303 -1.409473 0.002130 4 6 0 3.111060 -0.700445 0.013986 5 6 0 3.113359 0.695466 0.009932 6 6 0 1.906091 1.408621 -0.006738 7 1 0 1.904817 -2.497846 0.006380 8 1 0 4.053698 -1.246473 0.023520 9 1 0 4.057791 1.238387 0.021788 10 1 0 1.913008 2.497031 -0.004840 11 16 0 -1.807386 -0.000645 0.009999 12 8 0 -2.591604 0.008269 -1.205782 13 8 0 -2.495016 -0.009306 1.282324 14 6 0 -0.648908 -1.344737 -0.047921 15 1 0 -0.783120 -1.978753 -0.950274 16 1 0 -0.781963 -2.057109 0.793156 17 6 0 -0.645936 1.351126 -0.026589 18 1 0 -0.777028 2.035908 0.836776 19 1 0 -0.784934 2.001635 -0.914795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288607 0.6757451 0.5999845 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 340.9597428093 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000574 0.001701 -0.000288 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101585626070 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011095 0.000019726 0.000048564 2 6 0.000254553 -0.000196937 0.000056967 3 6 0.000043064 0.000073864 -0.000737402 4 6 0.000011616 0.000073805 -0.000067443 5 6 0.000016976 -0.000046766 -0.000016732 6 6 -0.000111358 0.000052253 0.000380385 7 1 -0.000019801 0.000004778 0.000032051 8 1 -0.000008977 -0.000005810 0.000238020 9 1 -0.000001658 0.000003476 -0.000092040 10 1 0.000019882 0.000001400 -0.000113765 11 16 -0.000098084 0.001906767 -0.000647750 12 8 0.000146916 0.000060560 0.000034504 13 8 0.000091909 0.000018692 0.000039249 14 6 0.000352893 -0.002203123 0.000379693 15 1 0.000169335 0.000360383 -0.000075892 16 1 0.000009722 0.000314224 0.000301064 17 6 -0.000960342 -0.000599964 0.000256054 18 1 0.000168056 0.000193240 -0.000099303 19 1 -0.000095794 -0.000030567 0.000083777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203123 RMS 0.000457527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003018100 RMS 0.000629255 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00260 0.00499 0.00932 0.01212 0.01425 Eigenvalues --- 0.01983 0.02313 0.02730 0.03105 0.03277 Eigenvalues --- 0.03918 0.04644 0.04869 0.05432 0.08071 Eigenvalues --- 0.08709 0.08965 0.09319 0.10914 0.11095 Eigenvalues --- 0.11129 0.11544 0.12846 0.14391 0.15204 Eigenvalues --- 0.15668 0.16140 0.16489 0.21347 0.24385 Eigenvalues --- 0.25240 0.26088 0.26243 0.26476 0.26550 Eigenvalues --- 0.27468 0.28027 0.28192 0.34200 0.37187 Eigenvalues --- 0.41323 0.43980 0.46526 0.49344 0.52371 Eigenvalues --- 0.52697 0.53149 0.53645 0.68244 0.79847 Eigenvalues --- 7.23995 Eigenvectors required to have negative eigenvalues: D39 D36 D40 D18 D37 1 -0.33904 -0.33126 -0.29793 0.29423 -0.29015 D19 D38 D35 D17 D21 1 0.26013 -0.25249 -0.24471 0.24320 0.22815 RFO step: Lambda0=2.627267354D-03 Lambda=-1.46964752D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.16173896 RMS(Int)= 0.14169446 Iteration 2 RMS(Cart)= 0.14147437 RMS(Int)= 0.06945140 Iteration 3 RMS(Cart)= 0.08940128 RMS(Int)= 0.01167595 Iteration 4 RMS(Cart)= 0.01307216 RMS(Int)= 0.00139901 Iteration 5 RMS(Cart)= 0.00018061 RMS(Int)= 0.00138876 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00138876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68139 -0.00068 0.00000 -0.01108 -0.01038 2.67102 R2 2.63294 -0.00014 0.00000 0.00445 0.00434 2.63728 R3 2.81605 0.00058 0.00000 -0.01260 -0.01260 2.80345 R4 2.63297 -0.00024 0.00000 -0.00340 -0.00262 2.63035 R5 2.81602 -0.00080 0.00000 -0.00414 -0.00414 2.81188 R6 2.64991 0.00013 0.00000 0.00151 0.00162 2.65154 R7 2.05675 0.00000 0.00000 0.00049 0.00049 2.05724 R8 2.63791 0.00025 0.00000 0.00306 0.00241 2.64031 R9 2.05868 0.00000 0.00000 -0.00071 -0.00071 2.05796 R10 2.64991 0.00020 0.00000 0.00421 0.00339 2.65330 R11 2.05872 0.00000 0.00000 -0.00038 -0.00038 2.05835 R12 2.05684 0.00000 0.00000 -0.00074 -0.00074 2.05610 R13 2.73404 -0.00010 0.00000 -0.00455 -0.00455 2.72949 R14 2.73307 -0.00001 0.00000 -0.00452 -0.00452 2.72855 R15 3.35500 0.00144 0.00000 -0.01648 -0.01648 3.33852 R16 2.09941 -0.00016 0.00000 0.00461 0.00461 2.10402 R17 2.09801 0.00002 0.00000 -0.00800 -0.00800 2.09001 R18 2.09709 0.00002 0.00000 -0.00113 -0.00113 2.09597 R19 2.09699 -0.00008 0.00000 -0.01310 -0.01310 2.08389 A1 2.09633 0.00005 0.00000 -0.00872 -0.00872 2.08761 A2 2.01315 -0.00107 0.00000 0.00811 0.00781 2.02097 A3 2.17369 0.00102 0.00000 0.00041 0.00008 2.17377 A4 2.09732 0.00063 0.00000 0.01568 0.01364 2.11096 A5 2.01401 -0.00281 0.00000 -0.03331 -0.03642 1.97759 A6 2.17186 0.00218 0.00000 0.01783 0.01422 2.18608 A7 2.08350 -0.00050 0.00000 -0.00690 -0.00782 2.07569 A8 2.10203 0.00023 0.00000 0.00612 0.00447 2.10651 A9 2.09763 0.00027 0.00000 0.00124 -0.00024 2.09739 A10 2.10252 0.00001 0.00000 -0.00281 -0.00408 2.09844 A11 2.08648 -0.00001 0.00000 -0.00165 -0.00134 2.08514 A12 2.09418 0.00000 0.00000 0.00457 0.00490 2.09908 A13 2.10271 0.00010 0.00000 0.00285 0.00089 2.10361 A14 2.09410 -0.00005 0.00000 0.00149 0.00232 2.09642 A15 2.08637 -0.00005 0.00000 -0.00429 -0.00345 2.08292 A16 2.08394 -0.00030 0.00000 -0.00073 -0.00266 2.08128 A17 2.10130 0.00017 0.00000 0.00634 0.00640 2.10770 A18 2.09794 0.00013 0.00000 -0.00586 -0.00576 2.09218 A19 2.07326 0.00011 0.00000 0.01078 0.01076 2.08401 A20 1.90810 0.00004 0.00000 -0.00773 -0.00775 1.90035 A21 1.91177 -0.00005 0.00000 0.01100 0.01099 1.92276 A22 1.83951 -0.00302 0.00000 -0.01315 -0.01633 1.82318 A23 1.94705 0.00074 0.00000 -0.13695 -0.13867 1.80838 A24 1.94914 0.00092 0.00000 0.08965 0.09075 2.03989 A25 1.96029 0.00047 0.00000 -0.01985 -0.02591 1.93438 A26 1.96368 0.00116 0.00000 -0.00558 -0.00652 1.95716 A27 1.80767 -0.00009 0.00000 0.08385 0.08709 1.89476 A28 1.94804 -0.00020 0.00000 0.02503 0.02464 1.97268 A29 1.94782 0.00017 0.00000 0.05947 0.05909 2.00691 A30 1.81954 -0.00011 0.00000 -0.04202 -0.04271 1.77683 D1 0.00973 0.00004 0.00000 0.07254 0.07265 0.08239 D2 -3.13337 0.00005 0.00000 0.20874 0.20725 -2.92611 D3 -3.12626 0.00016 0.00000 0.10870 0.10910 -3.01716 D4 0.01383 0.00017 0.00000 0.24491 0.24370 0.25753 D5 -0.00364 -0.00003 0.00000 0.01886 0.01865 0.01501 D6 -3.14080 -0.00004 0.00000 0.08240 0.08268 -3.05812 D7 3.13181 -0.00016 0.00000 -0.02080 -0.02117 3.11064 D8 -0.00536 -0.00017 0.00000 0.04274 0.04286 0.03750 D9 2.15017 0.00015 0.00000 0.14629 0.14578 2.29595 D10 -2.10473 0.00000 0.00000 0.14756 0.14758 -1.95715 D11 -0.98554 0.00028 0.00000 0.18430 0.18428 -0.80126 D12 1.04275 0.00012 0.00000 0.18557 0.18609 1.22883 D13 -0.01111 0.00002 0.00000 -0.06722 -0.06698 -0.07809 D14 3.13600 -0.00006 0.00000 -0.16390 -0.16348 2.97252 D15 3.13214 0.00001 0.00000 -0.21637 -0.21843 2.91370 D16 -0.00394 -0.00007 0.00000 -0.31305 -0.31493 -0.31887 D17 -0.04589 0.00071 0.00000 -0.52575 -0.52714 -0.57303 D18 2.08619 -0.00023 0.00000 -0.63692 -0.63246 1.45372 D19 -2.18331 0.00071 0.00000 -0.56236 -0.56336 -2.74667 D20 3.09412 0.00072 0.00000 -0.38297 -0.38574 2.70838 D21 -1.05698 -0.00022 0.00000 -0.49414 -0.49106 -1.54805 D22 0.95670 0.00072 0.00000 -0.41958 -0.42196 0.53475 D23 0.00660 -0.00009 0.00000 -0.02899 -0.02961 -0.02302 D24 -3.13192 -0.00013 0.00000 -0.06702 -0.06710 3.08417 D25 -3.14050 -0.00001 0.00000 0.06746 0.06639 -3.07411 D26 0.00417 -0.00005 0.00000 0.02943 0.02890 0.03307 D27 -0.00057 0.00010 0.00000 0.12129 0.12123 0.12066 D28 3.13887 0.00006 0.00000 0.14660 0.14690 -2.99742 D29 3.13794 0.00014 0.00000 0.15947 0.15900 -2.98625 D30 -0.00581 0.00010 0.00000 0.18478 0.18467 0.17886 D31 -0.00089 -0.00004 0.00000 -0.11520 -0.11482 -0.11571 D32 3.13628 -0.00002 0.00000 -0.17858 -0.17824 2.95804 D33 -3.14034 0.00000 0.00000 -0.14041 -0.14030 3.00255 D34 -0.00316 0.00001 0.00000 -0.20379 -0.20372 -0.20689 D35 2.04341 -0.00028 0.00000 0.52957 0.53031 2.57371 D36 -0.08011 0.00051 0.00000 0.71739 0.71671 0.63660 D37 -2.11174 -0.00047 0.00000 0.62785 0.62778 -1.48396 D38 -1.94021 -0.00015 0.00000 0.54637 0.54712 -1.39309 D39 2.21946 0.00064 0.00000 0.73419 0.73352 2.95298 D40 0.18783 -0.00033 0.00000 0.64465 0.64459 0.83242 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 1.346840 0.001800 NO RMS Displacement 0.345779 0.001200 NO Predicted change in Energy= 6.714826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764703 0.719705 -0.133049 2 6 0 0.700604 -0.690612 -0.064397 3 6 0 1.847496 -1.449743 0.149627 4 6 0 3.090576 -0.801137 0.202935 5 6 0 3.171481 0.581069 0.015556 6 6 0 2.005385 1.356823 -0.083561 7 1 0 1.777319 -2.515994 0.357795 8 1 0 3.987175 -1.378609 0.423428 9 1 0 4.143361 1.064088 -0.076991 10 1 0 2.072821 2.442449 -0.056977 11 16 0 -1.777631 -0.009820 0.142840 12 8 0 -2.920608 0.004829 -0.740127 13 8 0 -1.983181 -0.135155 1.566513 14 6 0 -0.637399 -1.237074 -0.418260 15 1 0 -0.617205 -1.279715 -1.530658 16 1 0 -0.884638 -2.243416 -0.031795 17 6 0 -0.539981 1.422694 -0.199721 18 1 0 -0.618202 2.261481 0.521739 19 1 0 -0.748169 1.928547 -1.157231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413441 0.000000 3 C 2.441075 1.391922 0.000000 4 C 2.799202 2.407415 1.403132 0.000000 5 C 2.415344 2.780072 2.427985 1.397193 0.000000 6 C 1.395587 2.427924 2.820659 2.432387 1.404065 7 H 3.425794 2.160921 1.088646 2.165493 3.413592 8 H 3.885475 3.393061 2.158299 1.089028 2.161493 9 H 3.396627 3.864157 3.411994 2.160042 1.089230 10 H 2.164442 3.420396 3.904179 3.409432 2.162649 11 S 2.659282 2.578386 3.900637 4.932467 4.985886 12 O 3.802776 3.748790 5.063818 6.137856 6.165765 13 O 3.342179 3.189216 4.290663 5.295836 5.430376 14 C 2.424092 1.487983 2.557817 3.804435 4.242807 15 H 2.803687 2.057567 2.987811 4.120925 4.495268 16 H 3.392737 2.219291 2.850857 4.235279 4.942880 17 C 1.483523 2.454267 3.751398 4.276506 3.811776 18 H 2.172153 3.285979 4.471165 4.820404 4.176327 19 H 2.190669 3.186412 4.456253 4.902773 4.307526 6 7 8 9 10 6 C 0.000000 7 H 3.904551 0.000000 8 H 3.415716 2.486245 0.000000 9 H 2.157933 4.313257 2.498316 0.000000 10 H 1.088043 4.984527 4.300700 2.487451 0.000000 11 S 4.028670 4.354858 5.931720 6.021607 4.569413 12 O 5.150182 5.443390 7.140394 7.173663 5.598484 13 O 4.566990 4.612023 6.204673 6.455525 5.072565 14 C 3.718150 2.840557 4.702675 5.316717 4.584181 15 H 3.990414 3.290651 5.002854 5.501777 4.823119 16 H 4.616994 2.704088 4.968871 6.018505 5.541167 17 C 2.548867 4.603691 5.360108 4.698655 2.808383 18 H 2.840423 5.346930 5.871066 4.946181 2.758490 19 H 3.010265 5.331729 5.988258 5.083430 3.071260 11 12 13 14 15 11 S 0.000000 12 O 1.444383 0.000000 13 O 1.443885 2.493783 0.000000 14 C 1.766668 2.618962 2.639068 0.000000 15 H 2.399962 2.753299 3.573286 1.113398 0.000000 16 H 2.411823 3.114725 2.864638 1.105987 1.801896 17 C 1.923856 2.823077 2.762119 2.670509 3.013366 18 H 2.578109 3.462060 2.949336 3.622686 4.092970 19 H 2.550930 2.931580 3.633580 3.252615 3.232575 16 17 18 19 16 H 0.000000 17 C 3.686103 0.000000 18 H 4.546591 1.109137 0.000000 19 H 4.323252 1.102749 1.716589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718958 0.750727 -0.121069 2 6 0 0.660378 -0.661075 -0.155666 3 6 0 1.808984 -1.429481 0.010776 4 6 0 3.048902 -0.781837 0.120040 5 6 0 3.125225 0.610633 0.034303 6 6 0 1.956554 1.387183 -0.016467 7 1 0 1.741906 -2.508310 0.140310 8 1 0 3.946408 -1.370473 0.304357 9 1 0 4.095658 1.102734 -0.015888 10 1 0 2.019195 2.468240 0.089511 11 16 0 -1.822092 -0.006432 0.082783 12 8 0 -2.959022 0.068173 -0.804949 13 8 0 -2.036894 -0.235818 1.492055 14 6 0 -0.672828 -1.185326 -0.557930 15 1 0 -0.644803 -1.146816 -1.670309 16 1 0 -0.918442 -2.218044 -0.247487 17 6 0 -0.588210 1.451828 -0.145769 18 1 0 -0.674952 2.235582 0.634225 19 1 0 -0.791954 2.025247 -1.065407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5149721 0.6787474 0.6053498 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 340.8088689350 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999018 -0.038960 -0.020043 0.006576 Ang= -5.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.836285751668E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9976 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 0.001236395 0.009608579 0.002534470 2 6 0.003719089 -0.006053779 -0.006929850 3 6 0.001236836 0.001169631 0.008068844 4 6 -0.001155402 0.000622890 0.000730963 5 6 -0.000576386 0.000052797 -0.001573605 6 6 0.000544313 -0.001620908 0.004050910 7 1 0.000079486 -0.000491074 -0.004357557 8 1 0.000507840 0.000028409 -0.002840977 9 1 0.000174279 0.000219038 0.003763434 10 1 -0.000295368 -0.000104260 -0.004067936 11 16 0.027081136 0.027348884 -0.003930721 12 8 0.003827125 0.006700973 0.001047430 13 8 -0.001528128 0.004064733 -0.004195233 14 6 -0.001838705 -0.001980981 0.003088593 15 1 -0.006622352 -0.008211639 -0.002439322 16 1 0.004513805 0.000442549 -0.001687102 17 6 -0.030609141 -0.019432268 0.008096554 18 1 -0.000975509 -0.007023122 0.000481250 19 1 0.000680689 -0.005340452 0.000159857 ------------------------------------------------------------------- Cartesian Forces: Max 0.030609141 RMS 0.007903636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103373867 RMS 0.023203716 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00288 0.00667 0.00932 0.01220 0.01444 Eigenvalues --- 0.01988 0.02327 0.02732 0.03102 0.03275 Eigenvalues --- 0.04134 0.04701 0.04934 0.05450 0.07997 Eigenvalues --- 0.08710 0.08964 0.09298 0.10910 0.11077 Eigenvalues --- 0.11082 0.11626 0.12887 0.14267 0.15165 Eigenvalues --- 0.15555 0.16000 0.16451 0.21312 0.24410 Eigenvalues --- 0.25256 0.26077 0.26243 0.26475 0.26535 Eigenvalues --- 0.27462 0.28034 0.28186 0.34157 0.37147 Eigenvalues --- 0.41293 0.44124 0.46474 0.49358 0.52369 Eigenvalues --- 0.52635 0.53089 0.53593 0.68233 0.79684 Eigenvalues --- 7.19130 Eigenvectors required to have negative eigenvalues: D22 D40 D37 D21 D12 1 0.29832 -0.29285 -0.28270 0.28183 -0.27874 D11 D39 D36 D10 D9 1 -0.27424 -0.26627 -0.25611 -0.25011 -0.24561 RFO step: Lambda0=6.175081598D-03 Lambda=-2.63128662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.15076078 RMS(Int)= 0.02119067 Iteration 2 RMS(Cart)= 0.02470991 RMS(Int)= 0.00243271 Iteration 3 RMS(Cart)= 0.00056223 RMS(Int)= 0.00239779 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00239779 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00239779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67102 -0.03757 0.00000 0.01626 0.01718 2.68820 R2 2.63728 -0.00570 0.00000 -0.01349 -0.01342 2.62386 R3 2.80345 0.01172 0.00000 0.02319 0.02319 2.82665 R4 2.63035 -0.00723 0.00000 -0.00455 -0.00369 2.62666 R5 2.81188 -0.03136 0.00000 0.01117 0.01117 2.82305 R6 2.65154 0.00468 0.00000 0.00340 0.00333 2.65486 R7 2.05724 -0.00036 0.00000 -0.00192 -0.00192 2.05533 R8 2.64031 0.01218 0.00000 -0.00290 -0.00382 2.63650 R9 2.05796 -0.00017 0.00000 0.00072 0.00072 2.05868 R10 2.65330 0.00676 0.00000 0.00210 0.00123 2.65453 R11 2.05835 -0.00007 0.00000 0.00009 0.00009 2.05843 R12 2.05610 -0.00022 0.00000 -0.00047 -0.00047 2.05564 R13 2.72949 -0.00360 0.00000 0.00423 0.00423 2.73372 R14 2.72855 -0.00427 0.00000 0.00012 0.00012 2.72867 R15 3.33852 0.00527 0.00000 -0.00825 -0.00825 3.33026 R16 2.10402 0.00263 0.00000 0.03798 0.03798 2.14200 R17 2.09001 -0.00200 0.00000 -0.03823 -0.03823 2.05179 R18 2.09597 -0.00493 0.00000 -0.01266 -0.01266 2.08331 R19 2.08389 -0.00272 0.00000 0.01808 0.01808 2.10198 A1 2.08761 0.00617 0.00000 0.01353 0.01520 2.10281 A2 2.02097 -0.06486 0.00000 -0.04229 -0.04321 1.97775 A3 2.17377 0.05852 0.00000 0.02793 0.02698 2.20076 A4 2.11096 0.02497 0.00000 -0.00832 -0.01191 2.09905 A5 1.97759 -0.10337 0.00000 0.01554 0.00796 1.98555 A6 2.18608 0.07949 0.00000 0.01818 0.01056 2.19664 A7 2.07569 -0.02107 0.00000 -0.00357 -0.00204 2.07365 A8 2.10651 0.01021 0.00000 0.00168 0.00079 2.10729 A9 2.09739 0.01111 0.00000 0.00378 0.00290 2.10029 A10 2.09844 0.00079 0.00000 0.00939 0.00918 2.10762 A11 2.08514 0.00006 0.00000 -0.00142 -0.00133 2.08381 A12 2.09908 -0.00081 0.00000 -0.00823 -0.00813 2.09095 A13 2.10361 0.00307 0.00000 0.00090 -0.00012 2.10348 A14 2.09642 -0.00185 0.00000 -0.00323 -0.00273 2.09370 A15 2.08292 -0.00120 0.00000 0.00243 0.00293 2.08585 A16 2.08128 -0.01407 0.00000 -0.00672 -0.00683 2.07445 A17 2.10770 0.00657 0.00000 0.00049 0.00047 2.10817 A18 2.09218 0.00739 0.00000 0.00732 0.00731 2.09948 A19 2.08401 -0.00440 0.00000 -0.01153 -0.01189 2.07212 A20 1.90035 0.00794 0.00000 -0.00326 -0.00350 1.89685 A21 1.92276 0.00883 0.00000 0.04626 0.04604 1.96879 A22 1.82318 -0.10271 0.00000 -0.02078 -0.03003 1.79315 A23 1.80838 0.03006 0.00000 -0.02359 -0.02848 1.77990 A24 2.03989 0.02965 0.00000 0.06915 0.06007 2.09996 A25 1.93438 0.00324 0.00000 -0.14447 -0.14394 1.79044 A26 1.95716 0.05252 0.00000 0.16191 0.15758 2.11474 A27 1.89476 -0.01588 0.00000 -0.06734 -0.06032 1.83443 A28 1.97268 0.00124 0.00000 -0.00424 -0.00431 1.96837 A29 2.00691 -0.00214 0.00000 -0.09232 -0.09239 1.91453 A30 1.77683 0.00452 0.00000 0.06616 0.06603 1.84286 D1 0.08239 0.00403 0.00000 -0.03449 -0.03508 0.04731 D2 -2.92611 -0.01010 0.00000 -0.23239 -0.23134 3.12573 D3 -3.01716 0.00687 0.00000 -0.01438 -0.01532 -3.03248 D4 0.25753 -0.00726 0.00000 -0.21228 -0.21158 0.04594 D5 0.01501 -0.00186 0.00000 0.02659 0.02691 0.04193 D6 -3.05812 -0.00023 0.00000 0.00789 0.00816 -3.04996 D7 3.11064 -0.00826 0.00000 0.00278 0.00262 3.11326 D8 0.03750 -0.00663 0.00000 -0.01592 -0.01612 0.02138 D9 2.29595 -0.00549 0.00000 0.22697 0.22702 2.52297 D10 -1.95715 -0.00017 0.00000 0.24543 0.24558 -1.71157 D11 -0.80126 -0.00086 0.00000 0.24871 0.24856 -0.55270 D12 1.22883 0.00446 0.00000 0.26717 0.26712 1.49595 D13 -0.07809 -0.00285 0.00000 -0.00409 -0.00362 -0.08171 D14 2.97252 0.00084 0.00000 0.02002 0.02044 2.99296 D15 2.91370 -0.00212 0.00000 0.21808 0.21752 3.13122 D16 -0.31887 0.00157 0.00000 0.24219 0.24159 -0.07729 D17 -0.57303 0.03040 0.00000 0.11854 0.11894 -0.45409 D18 1.45372 0.00550 0.00000 -0.05906 -0.05704 1.39669 D19 -2.74667 0.02382 0.00000 -0.12155 -0.12155 -2.86821 D20 2.70838 0.02135 0.00000 -0.08698 -0.08820 2.62018 D21 -1.54805 -0.00355 0.00000 -0.26458 -0.26418 -1.81223 D22 0.53475 0.01477 0.00000 -0.32707 -0.32869 0.20606 D23 -0.02302 0.00064 0.00000 0.05112 0.05100 0.02799 D24 3.08417 0.00214 0.00000 0.04238 0.04225 3.12642 D25 -3.07411 -0.00300 0.00000 0.02726 0.02715 -3.04696 D26 0.03307 -0.00149 0.00000 0.01852 0.01840 0.05147 D27 0.12066 -0.00008 0.00000 -0.05869 -0.05885 0.06181 D28 -2.99742 -0.00127 0.00000 -0.06353 -0.06359 -3.06100 D29 -2.98625 -0.00161 0.00000 -0.05002 -0.05020 -3.03644 D30 0.17886 -0.00280 0.00000 -0.05486 -0.05493 0.12393 D31 -0.11571 0.00099 0.00000 0.01977 0.01973 -0.09598 D32 2.95804 -0.00065 0.00000 0.03803 0.03811 2.99616 D33 3.00255 0.00216 0.00000 0.02450 0.02437 3.02692 D34 -0.20689 0.00052 0.00000 0.04276 0.04275 -0.16413 D35 2.57371 -0.01058 0.00000 0.07403 0.07347 2.64719 D36 0.63660 0.00550 0.00000 0.17268 0.16792 0.80452 D37 -1.48396 -0.01294 0.00000 0.24915 0.25420 -1.22976 D38 -1.39309 -0.00287 0.00000 0.09320 0.09282 -1.30026 D39 2.95298 0.01321 0.00000 0.19185 0.18727 3.14025 D40 0.83242 -0.00523 0.00000 0.26833 0.27355 1.10597 Item Value Threshold Converged? Maximum Force 0.103374 0.000450 NO RMS Force 0.023204 0.000300 NO Maximum Displacement 0.559794 0.001800 NO RMS Displacement 0.169818 0.001200 NO Predicted change in Energy=-8.149060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770540 0.707304 -0.182404 2 6 0 0.712424 -0.714026 -0.189325 3 6 0 1.857531 -1.463212 0.054528 4 6 0 3.083891 -0.795111 0.207507 5 6 0 3.149864 0.597317 0.150038 6 6 0 1.979560 1.361853 0.011829 7 1 0 1.798788 -2.541065 0.187659 8 1 0 3.984965 -1.371839 0.413085 9 1 0 4.115982 1.098445 0.194852 10 1 0 2.017937 2.445162 0.102770 11 16 0 -1.688289 0.037847 0.222787 12 8 0 -2.957524 -0.008293 -0.469768 13 8 0 -1.686951 0.119466 1.664427 14 6 0 -0.664027 -1.259268 -0.388836 15 1 0 -0.793069 -1.167481 -1.511215 16 1 0 -0.879623 -2.299242 -0.163352 17 6 0 -0.571103 1.355364 -0.314386 18 1 0 -0.654928 2.286134 0.270431 19 1 0 -0.742063 1.651055 -1.372965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422534 0.000000 3 C 2.439022 1.389969 0.000000 4 C 2.785835 2.405807 1.404892 0.000000 5 C 2.404953 2.788530 2.434138 1.395174 0.000000 6 C 1.388485 2.440363 2.828022 2.431118 1.404717 7 H 3.427265 2.158791 1.087631 2.168004 3.417055 8 H 3.874271 3.391923 2.159372 1.089408 2.155032 9 H 3.389292 3.875158 3.417950 2.156601 1.089276 10 H 2.158118 3.430765 3.911962 3.412711 2.167493 11 S 2.580347 2.549229 3.854131 4.844353 4.870936 12 O 3.806982 3.747696 5.057314 6.129966 6.168558 13 O 3.129792 3.144535 4.202380 5.071489 5.090824 14 C 2.442949 1.493891 2.568350 3.823344 4.275869 15 H 2.779465 2.054147 3.092682 4.257168 4.628281 16 H 3.429682 2.246820 2.870266 4.255513 4.972427 17 C 1.495796 2.438330 3.738814 4.272692 3.825692 18 H 2.174793 3.328962 4.518480 4.845287 4.164498 19 H 2.143844 3.018302 4.300499 4.808279 4.310104 6 7 8 9 10 6 C 0.000000 7 H 3.911057 0.000000 8 H 3.414049 2.489433 0.000000 9 H 2.160367 4.314566 2.483363 0.000000 10 H 1.087796 4.991763 4.305228 2.494779 0.000000 11 S 3.905203 4.337248 5.848866 5.900442 4.421049 12 O 5.146264 5.428595 7.129996 7.190346 5.576957 13 O 4.209264 4.627055 5.996705 6.065648 4.644763 14 C 3.744244 2.835632 4.718991 5.361715 4.599718 15 H 4.050267 3.389783 5.155026 5.669556 4.853646 16 H 4.648573 2.712115 4.985636 6.052161 5.565612 17 C 2.571447 4.588092 5.359534 4.721663 2.839860 18 H 2.803872 5.415665 5.910137 4.917103 2.682835 19 H 3.067332 5.144448 5.888349 5.134592 3.228931 11 12 13 14 15 11 S 0.000000 12 O 1.446623 0.000000 13 O 1.443949 2.487060 0.000000 14 C 1.762300 2.613736 2.676410 0.000000 15 H 2.293686 2.667057 3.541180 1.133495 0.000000 16 H 2.503004 3.108056 3.137308 1.085758 1.762132 17 C 1.809008 2.752945 2.586167 2.617342 2.801145 18 H 2.474854 3.333803 2.775383 3.606189 3.888548 19 H 2.458498 2.911610 3.530486 3.073204 2.822386 16 17 18 19 16 H 0.000000 17 C 3.670714 0.000000 18 H 4.611327 1.102439 0.000000 19 H 4.133635 1.112318 1.763993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683663 0.713134 -0.271034 2 6 0 0.656675 -0.708981 -0.249484 3 6 0 1.814441 -1.427587 0.024737 4 6 0 3.023741 -0.729591 0.180031 5 6 0 3.060088 0.662504 0.094808 6 6 0 1.875364 1.398038 -0.074447 7 1 0 1.777429 -2.503555 0.179225 8 1 0 3.934310 -1.281984 0.409238 9 1 0 4.014344 1.185660 0.141986 10 1 0 1.888855 2.483551 -0.005309 11 16 0 -1.765246 -0.002132 0.115525 12 8 0 -3.023653 -0.090332 -0.592537 13 8 0 -1.785263 0.108706 1.555075 14 6 0 -0.704715 -1.288433 -0.455792 15 1 0 -0.820479 -1.222291 -1.581419 16 1 0 -0.900608 -2.328132 -0.211818 17 6 0 -0.669886 1.328585 -0.433917 18 1 0 -0.781933 2.268941 0.130483 19 1 0 -0.832869 1.598907 -1.500507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5252181 0.7014178 0.6260078 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7990841738 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998363 0.056001 -0.010493 -0.004955 Ang= 6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.853498156760E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004157909 0.000876739 0.001744288 2 6 0.003965442 -0.007614927 0.010159324 3 6 -0.000035078 0.001395878 0.002556381 4 6 0.000490077 0.000218599 0.000858063 5 6 0.000609139 -0.000934457 -0.002220353 6 6 0.000364141 -0.000218210 0.000331105 7 1 0.000453551 -0.000557521 -0.003155288 8 1 0.000360645 -0.000253899 -0.001802492 9 1 -0.000256584 0.000237143 0.003036947 10 1 0.000415582 0.000343515 -0.002868564 11 16 0.000212350 0.010670153 0.018875343 12 8 0.003922459 0.004465571 -0.003609745 13 8 -0.005166723 -0.004025136 0.000866355 14 6 0.005764251 0.014141613 -0.027226552 15 1 -0.003041611 -0.014129015 -0.001021242 16 1 0.002081030 -0.001389012 0.008008575 17 6 -0.003321513 -0.004367675 -0.009014001 18 1 -0.001309194 -0.000829369 0.001020430 19 1 -0.001350053 0.001970010 0.003461427 ------------------------------------------------------------------- Cartesian Forces: Max 0.027226552 RMS 0.006205917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023950464 RMS 0.005180650 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00786 0.00652 0.00940 0.01220 0.01447 Eigenvalues --- 0.01991 0.02322 0.02732 0.03103 0.03275 Eigenvalues --- 0.04267 0.04714 0.05230 0.06486 0.08008 Eigenvalues --- 0.08683 0.08967 0.09255 0.10909 0.11085 Eigenvalues --- 0.11098 0.11641 0.12895 0.14394 0.15181 Eigenvalues --- 0.15608 0.16104 0.16469 0.21449 0.24461 Eigenvalues --- 0.25312 0.26099 0.26256 0.26476 0.26561 Eigenvalues --- 0.27501 0.28069 0.28191 0.34486 0.37063 Eigenvalues --- 0.41324 0.44216 0.46522 0.49425 0.52366 Eigenvalues --- 0.52640 0.53145 0.53612 0.68203 0.79091 Eigenvalues --- 7.17478 Eigenvectors required to have negative eigenvalues: D11 D12 D9 D10 D20 1 -0.35322 -0.34174 -0.28787 -0.27640 0.23946 D22 D35 D37 D38 D40 1 0.23889 -0.22365 -0.22207 -0.22117 -0.21959 RFO step: Lambda0=3.224410889D-03 Lambda=-1.05294483D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14430372 RMS(Int)= 0.01647874 Iteration 2 RMS(Cart)= 0.02158025 RMS(Int)= 0.00125725 Iteration 3 RMS(Cart)= 0.00047196 RMS(Int)= 0.00119810 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00119810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68820 -0.00529 0.00000 0.02217 0.02258 2.71078 R2 2.62386 0.00024 0.00000 -0.00043 -0.00043 2.62343 R3 2.82665 0.00437 0.00000 0.00893 0.00893 2.83557 R4 2.62666 -0.00140 0.00000 -0.00721 -0.00681 2.61986 R5 2.82305 -0.00648 0.00000 0.00167 0.00167 2.82471 R6 2.65486 0.00086 0.00000 0.00328 0.00325 2.65811 R7 2.05533 0.00014 0.00000 0.00109 0.00109 2.05641 R8 2.63650 0.00195 0.00000 -0.00808 -0.00849 2.62801 R9 2.05868 0.00009 0.00000 0.00045 0.00045 2.05914 R10 2.65453 0.00254 0.00000 0.00428 0.00389 2.65842 R11 2.05843 0.00001 0.00000 0.00012 0.00012 2.05855 R12 2.05564 0.00012 0.00000 0.00130 0.00130 2.05693 R13 2.73372 -0.00186 0.00000 0.00092 0.00092 2.73464 R14 2.72867 0.00063 0.00000 0.00179 0.00179 2.73046 R15 3.33026 0.01438 0.00000 0.11035 0.11035 3.44062 R16 2.14200 0.00021 0.00000 -0.02707 -0.02707 2.11492 R17 2.05179 0.00258 0.00000 0.02300 0.02300 2.07479 R18 2.08331 -0.00006 0.00000 0.00999 0.00999 2.09330 R19 2.10198 -0.00256 0.00000 0.00046 0.00046 2.10244 A1 2.10281 -0.00133 0.00000 -0.01153 -0.01173 2.09108 A2 1.97775 -0.00831 0.00000 0.03213 0.03064 2.00839 A3 2.20076 0.00967 0.00000 -0.02509 -0.02611 2.17465 A4 2.09905 0.00620 0.00000 0.00017 -0.00059 2.09846 A5 1.98555 -0.02395 0.00000 -0.02094 -0.02319 1.96236 A6 2.19664 0.01780 0.00000 0.01405 0.01127 2.20791 A7 2.07365 -0.00365 0.00000 0.00901 0.00836 2.08201 A8 2.10729 0.00185 0.00000 -0.00455 -0.00629 2.10100 A9 2.10029 0.00187 0.00000 0.00123 -0.00050 2.09979 A10 2.10762 -0.00052 0.00000 -0.00289 -0.00313 2.10449 A11 2.08381 0.00013 0.00000 -0.00137 -0.00140 2.08241 A12 2.09095 0.00041 0.00000 0.00522 0.00520 2.09615 A13 2.10348 0.00118 0.00000 0.00232 0.00164 2.10513 A14 2.09370 -0.00050 0.00000 0.00233 0.00242 2.09612 A15 2.08585 -0.00067 0.00000 -0.00410 -0.00401 2.08185 A16 2.07445 -0.00177 0.00000 0.01046 0.00980 2.08425 A17 2.10817 0.00087 0.00000 -0.00172 -0.00218 2.10599 A18 2.09948 0.00094 0.00000 -0.00612 -0.00659 2.09289 A19 2.07212 -0.00030 0.00000 0.00666 0.00642 2.07854 A20 1.89685 0.00081 0.00000 -0.01224 -0.01239 1.88446 A21 1.96879 0.00010 0.00000 -0.01680 -0.01694 1.95185 A22 1.79315 -0.01629 0.00000 0.01238 0.00781 1.80096 A23 1.77990 0.00538 0.00000 0.11925 0.11570 1.89560 A24 2.09996 0.00606 0.00000 -0.04743 -0.04867 2.05129 A25 1.79044 0.01164 0.00000 0.10362 0.09970 1.89014 A26 2.11474 0.00210 0.00000 -0.04748 -0.04882 2.06592 A27 1.83443 -0.00575 0.00000 -0.08544 -0.08228 1.75215 A28 1.96837 0.00075 0.00000 -0.01397 -0.01393 1.95444 A29 1.91453 0.00486 0.00000 0.02242 0.02246 1.93699 A30 1.84286 -0.00189 0.00000 -0.02246 -0.02237 1.82049 D1 0.04731 -0.00100 0.00000 -0.05106 -0.05129 -0.00398 D2 3.12573 0.00056 0.00000 -0.15935 -0.15849 2.96724 D3 -3.03248 -0.00197 0.00000 0.02380 0.02464 -3.00784 D4 0.04594 -0.00041 0.00000 -0.08448 -0.08256 -0.03661 D5 0.04193 0.00022 0.00000 -0.00883 -0.00861 0.03332 D6 -3.04996 -0.00082 0.00000 -0.06902 -0.06933 -3.11929 D7 3.11326 0.00058 0.00000 -0.09170 -0.09001 3.02325 D8 0.02138 -0.00047 0.00000 -0.15189 -0.15073 -0.12935 D9 2.52297 -0.00210 0.00000 0.22790 0.22783 2.75080 D10 -1.71157 -0.00080 0.00000 0.20592 0.20579 -1.50578 D11 -0.55270 -0.00262 0.00000 0.30701 0.30714 -0.24556 D12 1.49595 -0.00131 0.00000 0.28503 0.28510 1.78105 D13 -0.08171 0.00087 0.00000 0.04995 0.05028 -0.03144 D14 2.99296 0.00200 0.00000 0.14721 0.14690 3.13986 D15 3.13122 0.00077 0.00000 0.17368 0.17515 -2.97681 D16 -0.07729 0.00190 0.00000 0.27094 0.27177 0.19448 D17 -0.45409 -0.00681 0.00000 -0.04318 -0.04439 -0.49847 D18 1.39669 0.00252 0.00000 0.10597 0.10813 1.50482 D19 -2.86821 0.00239 0.00000 0.06264 0.06142 -2.80679 D20 2.62018 -0.00577 0.00000 -0.15929 -0.16032 2.45986 D21 -1.81223 0.00356 0.00000 -0.01014 -0.00780 -1.82003 D22 0.20606 0.00343 0.00000 -0.05347 -0.05451 0.15154 D23 0.02799 -0.00003 0.00000 0.00966 0.00974 0.03773 D24 3.12642 0.00057 0.00000 0.03572 0.03558 -3.12118 D25 -3.04696 -0.00116 0.00000 -0.08697 -0.08658 -3.13355 D26 0.05147 -0.00056 0.00000 -0.06091 -0.06074 -0.00927 D27 0.06181 -0.00105 0.00000 -0.06995 -0.07016 -0.00835 D28 -3.06100 -0.00104 0.00000 -0.10380 -0.10379 3.11839 D29 -3.03644 -0.00165 0.00000 -0.09596 -0.09604 -3.13249 D30 0.12393 -0.00164 0.00000 -0.12980 -0.12968 -0.00575 D31 -0.09598 0.00088 0.00000 0.06835 0.06856 -0.02742 D32 2.99616 0.00192 0.00000 0.12835 0.12895 3.12510 D33 3.02692 0.00088 0.00000 0.10211 0.10199 3.12891 D34 -0.16413 0.00192 0.00000 0.16212 0.16237 -0.00176 D35 2.64719 -0.00195 0.00000 0.07466 0.07554 2.72273 D36 0.80452 -0.00635 0.00000 -0.08697 -0.08901 0.71551 D37 -1.22976 -0.00925 0.00000 -0.03196 -0.03099 -1.26075 D38 -1.30026 -0.00155 0.00000 0.05818 0.05918 -1.24108 D39 3.14025 -0.00594 0.00000 -0.10345 -0.10537 3.03489 D40 1.10597 -0.00884 0.00000 -0.04845 -0.04735 1.05862 Item Value Threshold Converged? Maximum Force 0.023950 0.000450 NO RMS Force 0.005181 0.000300 NO Maximum Displacement 0.652884 0.001800 NO RMS Displacement 0.154541 0.001200 NO Predicted change in Energy=-5.421037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774862 0.718173 -0.278920 2 6 0 0.727065 -0.715077 -0.314319 3 6 0 1.862147 -1.458612 -0.030136 4 6 0 3.067672 -0.792360 0.255123 5 6 0 3.115371 0.596863 0.297386 6 6 0 1.961519 1.361307 0.045861 7 1 0 1.828148 -2.546010 -0.054722 8 1 0 3.964531 -1.376432 0.459668 9 1 0 4.048176 1.104312 0.540344 10 1 0 2.008216 2.447580 0.097075 11 16 0 -1.671062 0.059279 0.349326 12 8 0 -3.011809 -0.021530 -0.189185 13 8 0 -1.489570 0.076840 1.782673 14 6 0 -0.667842 -1.236287 -0.444398 15 1 0 -0.935850 -1.272254 -1.530407 16 1 0 -0.847384 -2.281812 -0.161389 17 6 0 -0.552310 1.402496 -0.426823 18 1 0 -0.538495 2.428591 -0.009699 19 1 0 -0.809479 1.545343 -1.499790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434484 0.000000 3 C 2.445911 1.386368 0.000000 4 C 2.797122 2.410120 1.406611 0.000000 5 C 2.413468 2.792736 2.429572 1.390684 0.000000 6 C 1.388257 2.442330 2.822693 2.430154 1.406775 7 H 3.437233 2.152229 1.088207 2.169726 3.414465 8 H 3.886756 3.393764 2.160250 1.089649 2.154367 9 H 3.396304 3.882062 3.416541 2.154091 1.089339 10 H 2.157170 3.437004 3.910992 3.412424 2.165888 11 S 2.609861 2.605967 3.864137 4.815575 4.816808 12 O 3.859286 3.804713 5.083891 6.144239 6.177499 13 O 3.128757 3.152456 4.108272 4.884400 4.866414 14 C 2.434891 1.494773 2.573303 3.826286 4.268886 15 H 2.907672 2.134151 3.180303 4.409830 4.821495 16 H 3.412537 2.226417 2.834862 4.209466 4.919417 17 C 1.500519 2.476605 3.764692 4.287973 3.824318 18 H 2.173226 3.402512 4.568791 4.842426 4.098813 19 H 2.164456 2.979230 4.280329 4.855602 4.419718 6 7 8 9 10 6 C 0.000000 7 H 3.910886 0.000000 8 H 3.417383 2.489306 0.000000 9 H 2.159791 4.313639 2.483464 0.000000 10 H 1.088482 4.999140 4.310650 2.482396 0.000000 11 S 3.870789 4.381239 5.816644 5.817067 4.393711 12 O 5.167347 5.460427 7.136252 7.186315 5.601705 13 O 4.071410 4.611140 5.797375 5.767644 4.549303 14 C 3.728457 2.845556 4.721849 5.356207 4.585342 15 H 4.220783 3.382275 5.290084 5.897168 5.015315 16 H 4.604911 2.690659 4.935580 5.993728 5.530678 17 C 2.558215 4.625552 5.376817 4.710499 2.814777 18 H 2.718869 5.509054 5.914029 4.805602 2.549019 19 H 3.178260 5.077841 5.930212 5.287104 3.362055 11 12 13 14 15 11 S 0.000000 12 O 1.447110 0.000000 13 O 1.444898 2.493012 0.000000 14 C 1.820697 2.652348 2.712818 0.000000 15 H 2.418039 2.769981 3.619829 1.119169 0.000000 16 H 2.533769 3.129598 3.123303 1.097931 1.703305 17 C 1.912653 2.851921 2.741840 2.641369 2.918781 18 H 2.650518 3.486057 3.106102 3.692835 4.020783 19 H 2.523875 3.003837 3.659725 2.978487 2.820596 16 17 18 19 16 H 0.000000 17 C 3.705624 0.000000 18 H 4.722957 1.107726 0.000000 19 H 4.054612 1.112564 1.753263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683785 0.710614 -0.407027 2 6 0 0.667160 -0.723699 -0.392391 3 6 0 1.808772 -1.431577 -0.049392 4 6 0 2.991140 -0.729294 0.246172 5 6 0 3.008391 0.661269 0.239966 6 6 0 1.846623 1.390774 -0.071695 7 1 0 1.798354 -2.519650 -0.035954 8 1 0 3.893674 -1.285898 0.497088 9 1 0 3.922795 1.197389 0.491164 10 1 0 1.868972 2.478942 -0.058130 11 16 0 -1.765156 0.020522 0.174210 12 8 0 -3.087517 -0.108721 -0.399188 13 8 0 -1.626247 0.092542 1.610611 14 6 0 -0.712071 -1.279773 -0.543552 15 1 0 -0.947254 -1.359857 -1.634796 16 1 0 -0.877849 -2.318386 -0.228506 17 6 0 -0.652550 1.359896 -0.617262 18 1 0 -0.672544 2.400100 -0.236955 19 1 0 -0.881040 1.459171 -1.701576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4127766 0.7044214 0.6334820 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 341.5138185829 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002250 -0.006176 0.000481 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.800771631176E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-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 -0.008012340 -0.002759901 0.004138085 2 6 -0.010209003 0.008097105 0.011743934 3 6 0.001230300 -0.001368683 -0.006057466 4 6 0.000055458 -0.001997085 -0.000431127 5 6 -0.000074249 0.001807804 -0.000350417 6 6 0.002053594 0.000249185 -0.004386261 7 1 0.000187088 -0.000078866 0.001487033 8 1 -0.000188659 -0.000009081 0.000138227 9 1 0.000023211 0.000037743 0.000067383 10 1 -0.000048356 -0.000138404 0.000498022 11 16 0.031839049 0.010078818 -0.013569382 12 8 0.008359079 0.007413884 -0.000920734 13 8 -0.003279707 0.001389259 -0.007463372 14 6 -0.004357511 0.008891138 -0.010348888 15 1 -0.000929034 -0.001195591 0.001828481 16 1 0.002439852 0.002922574 0.008160816 17 6 -0.011246994 -0.023057801 0.005751087 18 1 -0.006674457 -0.009562736 0.003252540 19 1 -0.001167321 -0.000719363 0.006462038 ------------------------------------------------------------------- Cartesian Forces: Max 0.031839049 RMS 0.007418830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101062363 RMS 0.022385891 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01766 0.00071 0.01003 0.01230 0.01782 Eigenvalues --- 0.02165 0.02403 0.02799 0.03105 0.03281 Eigenvalues --- 0.04276 0.04644 0.05240 0.06641 0.08404 Eigenvalues --- 0.08747 0.09000 0.09996 0.10913 0.11094 Eigenvalues --- 0.11130 0.11523 0.12955 0.14478 0.15100 Eigenvalues --- 0.15634 0.16347 0.16517 0.21485 0.24577 Eigenvalues --- 0.25302 0.26125 0.26265 0.26477 0.26582 Eigenvalues --- 0.27540 0.28170 0.28223 0.35049 0.37195 Eigenvalues --- 0.41590 0.44569 0.46620 0.49525 0.52381 Eigenvalues --- 0.52656 0.53148 0.53631 0.68215 0.79460 Eigenvalues --- 7.23277 Eigenvectors required to have negative eigenvalues: D16 D8 D15 D12 D11 1 -0.35986 0.27953 -0.26460 -0.26436 -0.24912 D2 D7 D36 D18 D39 1 0.24130 0.21773 0.19692 -0.19600 0.19479 RFO step: Lambda0=1.180701777D-02 Lambda=-2.49535831D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13408290 RMS(Int)= 0.01598996 Iteration 2 RMS(Cart)= 0.01884299 RMS(Int)= 0.00109530 Iteration 3 RMS(Cart)= 0.00038410 RMS(Int)= 0.00105023 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00105023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71078 -0.04675 0.00000 -0.01669 -0.01584 2.69495 R2 2.62343 -0.00334 0.00000 0.00108 0.00140 2.62482 R3 2.83557 0.00015 0.00000 -0.00781 -0.00781 2.82776 R4 2.61986 -0.00533 0.00000 0.00302 0.00358 2.62343 R5 2.82471 -0.04014 0.00000 -0.00501 -0.00501 2.81970 R6 2.65811 0.00403 0.00000 -0.00098 -0.00132 2.65679 R7 2.05641 0.00004 0.00000 -0.00091 -0.00091 2.05550 R8 2.62801 0.01216 0.00000 0.00710 0.00623 2.63424 R9 2.05914 -0.00012 0.00000 -0.00041 -0.00041 2.05873 R10 2.65842 0.00615 0.00000 -0.00051 -0.00104 2.65738 R11 2.05855 0.00005 0.00000 -0.00001 -0.00001 2.05854 R12 2.05693 -0.00012 0.00000 -0.00063 -0.00063 2.05630 R13 2.73464 -0.00782 0.00000 -0.00280 -0.00280 2.73184 R14 2.73046 -0.00780 0.00000 0.00061 0.00061 2.73107 R15 3.44062 -0.01648 0.00000 -0.07287 -0.07287 3.36775 R16 2.11492 -0.00151 0.00000 0.01342 0.01342 2.12834 R17 2.07479 -0.00108 0.00000 -0.00367 -0.00367 2.07112 R18 2.09330 -0.00772 0.00000 -0.00117 -0.00117 2.09213 R19 2.10244 -0.00605 0.00000 -0.00849 -0.00849 2.09395 A1 2.09108 0.00824 0.00000 0.00259 0.00241 2.09349 A2 2.00839 -0.06100 0.00000 -0.01378 -0.01717 1.99122 A3 2.17465 0.05171 0.00000 0.02700 0.02367 2.19832 A4 2.09846 0.02235 0.00000 0.00903 0.00745 2.10591 A5 1.96236 -0.10106 0.00000 0.01196 0.00685 1.96921 A6 2.20791 0.07813 0.00000 0.00514 0.00001 2.20792 A7 2.08201 -0.01800 0.00000 -0.00908 -0.00845 2.07356 A8 2.10100 0.00949 0.00000 0.00773 0.00649 2.10749 A9 2.09979 0.00846 0.00000 0.00303 0.00178 2.10157 A10 2.10449 -0.00087 0.00000 0.00099 0.00078 2.10527 A11 2.08241 0.00036 0.00000 0.00090 0.00100 2.08342 A12 2.09615 0.00048 0.00000 -0.00190 -0.00179 2.09436 A13 2.10513 0.00127 0.00000 0.00149 0.00082 2.10595 A14 2.09612 -0.00067 0.00000 -0.00146 -0.00154 2.09458 A15 2.08185 -0.00066 0.00000 0.00052 0.00045 2.08230 A16 2.08425 -0.01321 0.00000 -0.00572 -0.00556 2.07869 A17 2.10599 0.00664 0.00000 0.00191 0.00096 2.10694 A18 2.09289 0.00660 0.00000 0.00441 0.00350 2.09640 A19 2.07854 -0.00228 0.00000 -0.00507 -0.00518 2.07336 A20 1.88446 0.00627 0.00000 0.01156 0.01149 1.89595 A21 1.95185 0.00581 0.00000 0.00909 0.00902 1.96086 A22 1.80096 -0.08660 0.00000 0.00277 0.00191 1.80287 A23 1.89560 0.01814 0.00000 -0.05325 -0.05345 1.84214 A24 2.05129 0.03242 0.00000 0.02987 0.02948 2.08076 A25 1.89014 0.00285 0.00000 -0.02341 -0.02395 1.86619 A26 2.06592 0.04560 0.00000 0.01814 0.01750 2.08341 A27 1.75215 -0.00794 0.00000 0.01284 0.01343 1.76558 A28 1.95444 0.00929 0.00000 0.00325 0.00322 1.95766 A29 1.93699 0.00504 0.00000 0.00682 0.00679 1.94378 A30 1.82049 0.00002 0.00000 0.01016 0.01009 1.83058 D1 -0.00398 0.00672 0.00000 0.04255 0.04223 0.03825 D2 2.96724 0.01074 0.00000 0.19548 0.19542 -3.12052 D3 -3.00784 0.01062 0.00000 -0.07897 -0.07755 -3.08539 D4 -0.03661 0.01464 0.00000 0.07396 0.07563 0.03902 D5 0.03332 -0.00001 0.00000 0.00119 0.00141 0.03473 D6 -3.11929 0.00274 0.00000 0.06418 0.06394 -3.05535 D7 3.02325 -0.01412 0.00000 0.13134 0.13282 -3.12711 D8 -0.12935 -0.01137 0.00000 0.19433 0.19535 0.06600 D9 2.75080 -0.01228 0.00000 -0.19289 -0.19276 2.55804 D10 -1.50578 -0.00323 0.00000 -0.17384 -0.17366 -1.67944 D11 -0.24556 -0.00364 0.00000 -0.31861 -0.31879 -0.56434 D12 1.78105 0.00541 0.00000 -0.29956 -0.29968 1.48137 D13 -0.03144 -0.00898 0.00000 -0.03763 -0.03727 -0.06870 D14 3.13986 -0.00713 0.00000 -0.10280 -0.10286 3.03700 D15 -2.97681 0.00617 0.00000 -0.21455 -0.21378 3.09259 D16 0.19448 0.00801 0.00000 -0.27972 -0.27937 -0.08489 D17 -0.49847 0.03239 0.00000 0.01353 0.01355 -0.48492 D18 1.50482 0.00163 0.00000 -0.03370 -0.03320 1.47162 D19 -2.80679 0.02341 0.00000 -0.03760 -0.03790 -2.84469 D20 2.45986 0.02841 0.00000 0.17855 0.17842 2.63828 D21 -1.82003 -0.00235 0.00000 0.13132 0.13166 -1.68836 D22 0.15154 0.01944 0.00000 0.12742 0.12697 0.27852 D23 0.03773 0.00431 0.00000 -0.01074 -0.01082 0.02691 D24 -3.12118 0.00249 0.00000 -0.01138 -0.01154 -3.13272 D25 -3.13355 0.00248 0.00000 0.05447 0.05462 -3.07892 D26 -0.00927 0.00066 0.00000 0.05382 0.05391 0.04464 D27 -0.00835 0.00201 0.00000 0.05484 0.05461 0.04626 D28 3.11839 -0.00224 0.00000 0.09830 0.09834 -3.06645 D29 -3.13249 0.00385 0.00000 0.05547 0.05530 -3.07719 D30 -0.00575 -0.00040 0.00000 0.09893 0.09903 0.09328 D31 -0.02742 -0.00413 0.00000 -0.04949 -0.04928 -0.07670 D32 3.12510 -0.00687 0.00000 -0.11198 -0.11141 3.01369 D33 3.12891 0.00009 0.00000 -0.09258 -0.09269 3.03622 D34 -0.00176 -0.00265 0.00000 -0.15507 -0.15482 -0.15658 D35 2.72273 -0.01371 0.00000 -0.04992 -0.04991 2.67283 D36 0.71551 0.00566 0.00000 0.01867 0.01846 0.73398 D37 -1.26075 -0.01322 0.00000 0.00857 0.00868 -1.25207 D38 -1.24108 -0.00673 0.00000 -0.03955 -0.03948 -1.28056 D39 3.03489 0.01263 0.00000 0.02904 0.02889 3.06378 D40 1.05862 -0.00625 0.00000 0.01894 0.01911 1.07773 Item Value Threshold Converged? Maximum Force 0.101062 0.000450 NO RMS Force 0.022386 0.000300 NO Maximum Displacement 0.624234 0.001800 NO RMS Displacement 0.145014 0.001200 NO Predicted change in Energy=-7.581470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766087 0.712724 -0.154512 2 6 0 0.714899 -0.712442 -0.161688 3 6 0 1.861627 -1.463139 0.059074 4 6 0 3.090204 -0.795776 0.206785 5 6 0 3.151684 0.596217 0.164895 6 6 0 1.980070 1.362056 0.029686 7 1 0 1.808640 -2.545736 0.150290 8 1 0 3.997134 -1.376316 0.372050 9 1 0 4.116159 1.100599 0.210013 10 1 0 2.023092 2.445821 0.117270 11 16 0 -1.711270 0.049472 0.236828 12 8 0 -2.977433 -0.001055 -0.458957 13 8 0 -1.712080 0.095236 1.681325 14 6 0 -0.659977 -1.241121 -0.399692 15 1 0 -0.790969 -1.248885 -1.518292 16 1 0 -0.881663 -2.285694 -0.152889 17 6 0 -0.565136 1.372583 -0.332279 18 1 0 -0.637615 2.324571 0.228211 19 1 0 -0.739548 1.651293 -1.390450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426103 0.000000 3 C 2.445446 1.388261 0.000000 4 C 2.794214 2.405160 1.405914 0.000000 5 C 2.409703 2.785169 2.432363 1.393980 0.000000 6 C 1.388998 2.437380 2.827829 2.433105 1.406225 7 H 3.434732 2.157444 1.087724 2.169783 3.416994 8 H 3.883429 3.390970 2.160065 1.089431 2.156058 9 H 3.392096 3.872190 3.417375 2.156116 1.089335 10 H 2.158136 3.429841 3.912726 3.413897 2.167261 11 S 2.594291 2.574029 3.883965 4.875398 4.894121 12 O 3.823101 3.771969 5.081589 6.155568 6.189668 13 O 3.145299 3.152661 4.222750 5.101971 5.119252 14 C 2.431313 1.492123 2.572595 3.824919 4.268879 15 H 2.851706 2.096612 3.093583 4.271382 4.667122 16 H 3.421343 2.241474 2.871787 4.257340 4.967321 17 C 1.496386 2.452533 3.752820 4.284144 3.829449 18 H 2.171384 3.347352 4.541097 4.861447 4.165334 19 H 2.162265 3.035213 4.308935 4.817293 4.321339 6 7 8 9 10 6 C 0.000000 7 H 3.913409 0.000000 8 H 3.418251 2.491230 0.000000 9 H 2.159573 4.315550 2.485062 0.000000 10 H 1.088149 4.996270 4.309349 2.489810 0.000000 11 S 3.923235 4.374055 5.885324 5.921530 4.438721 12 O 5.164656 5.454638 7.157269 7.209730 5.596828 13 O 4.238480 4.659858 6.039437 6.094579 4.682203 14 C 3.732390 2.845799 4.722557 5.354145 4.589079 15 H 4.109976 3.350217 5.149327 5.708505 4.923906 16 H 4.639927 2.719792 4.990510 6.047884 5.558580 17 C 2.570837 4.606616 5.372787 4.720444 2.837756 18 H 2.796090 5.450700 5.932803 4.908850 2.665778 19 H 3.081683 5.146086 5.891433 5.142241 3.246025 11 12 13 14 15 11 S 0.000000 12 O 1.445627 0.000000 13 O 1.445221 2.488211 0.000000 14 C 1.782135 2.629045 2.687639 0.000000 15 H 2.369205 2.731281 3.590634 1.126270 0.000000 16 H 2.508611 3.115366 3.118134 1.095988 1.716835 17 C 1.840686 2.778866 2.646072 2.616292 2.886125 18 H 2.515727 3.369789 2.869835 3.620625 3.980374 19 H 2.481554 2.933609 3.578119 3.058430 2.903450 16 17 18 19 16 H 0.000000 17 C 3.676323 0.000000 18 H 4.632422 1.107106 0.000000 19 H 4.129361 1.108073 1.756063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684665 0.717394 -0.248979 2 6 0 0.666348 -0.708474 -0.230643 3 6 0 1.826626 -1.428200 0.020385 4 6 0 3.037223 -0.729901 0.173441 5 6 0 3.067317 0.662160 0.106811 6 6 0 1.880547 1.397990 -0.059322 7 1 0 1.797182 -2.509910 0.130751 8 1 0 3.954705 -1.286121 0.362402 9 1 0 4.019175 1.189557 0.156505 10 1 0 1.897355 2.483869 0.008897 11 16 0 -1.782323 0.003924 0.118826 12 8 0 -3.036547 -0.088590 -0.594057 13 8 0 -1.805577 0.075764 1.562073 14 6 0 -0.692342 -1.273182 -0.478627 15 1 0 -0.806541 -1.304211 -1.598662 16 1 0 -0.893600 -2.317993 -0.215843 17 6 0 -0.658589 1.342811 -0.458003 18 1 0 -0.761215 2.302835 0.083758 19 1 0 -0.823668 1.598216 -1.523528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5120295 0.6943464 0.6206576 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 341.9485701373 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.005424 0.007057 -0.000813 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.882352397094E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9974 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 -0.002645985 -0.000293728 -0.002310887 2 6 -0.002121359 -0.001502548 0.004033528 3 6 -0.000001447 0.000927047 0.001728219 4 6 -0.000001896 -0.000072244 0.000156676 5 6 0.000011009 -0.000113298 -0.002317949 6 6 -0.000157806 -0.000274186 0.002183282 7 1 0.000418815 -0.000183834 -0.002029043 8 1 0.000073350 -0.000002706 -0.000843906 9 1 -0.000214392 0.000104679 0.002862609 10 1 0.000451218 0.000163686 -0.002999274 11 16 0.015251210 0.009228575 0.005383643 12 8 0.004444928 0.005227830 -0.002442790 13 8 -0.003574322 -0.001624760 -0.003308365 14 6 -0.000794791 0.004613779 -0.016410486 15 1 -0.001908468 -0.005339920 0.001174546 16 1 0.002682595 0.001938475 0.008651224 17 6 -0.009215535 -0.008846654 0.003631372 18 1 -0.002270717 -0.003914446 0.000131364 19 1 -0.000426408 -0.000035747 0.002726238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016410486 RMS 0.004419484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.049048646 RMS 0.010453867 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02373 0.00419 0.01102 0.01261 0.01718 Eigenvalues --- 0.02097 0.02390 0.02728 0.03103 0.03278 Eigenvalues --- 0.04038 0.04730 0.05244 0.06102 0.08435 Eigenvalues --- 0.08744 0.08994 0.10116 0.10913 0.11086 Eigenvalues --- 0.11127 0.11598 0.12995 0.14384 0.15238 Eigenvalues --- 0.15657 0.16068 0.16532 0.21517 0.24647 Eigenvalues --- 0.25316 0.26129 0.26268 0.26478 0.26583 Eigenvalues --- 0.27558 0.28181 0.28322 0.35598 0.37143 Eigenvalues --- 0.41662 0.44888 0.46634 0.49640 0.52390 Eigenvalues --- 0.52677 0.53192 0.53628 0.68224 0.79491 Eigenvalues --- 7.24845 Eigenvectors required to have negative eigenvalues: D18 D39 D36 D21 D19 1 -0.31354 0.30152 0.29999 -0.25352 -0.24856 D40 D37 D16 D22 D17 1 0.23371 0.23219 -0.22904 -0.18855 -0.18530 RFO step: Lambda0=8.625652922D-03 Lambda=-4.86534250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10643727 RMS(Int)= 0.00636180 Iteration 2 RMS(Cart)= 0.00780366 RMS(Int)= 0.00050852 Iteration 3 RMS(Cart)= 0.00004452 RMS(Int)= 0.00050718 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69495 -0.01879 0.00000 0.00062 0.00086 2.69580 R2 2.62482 -0.00181 0.00000 -0.00385 -0.00384 2.62098 R3 2.82776 0.00418 0.00000 0.01006 0.01006 2.83782 R4 2.62343 -0.00349 0.00000 -0.00222 -0.00194 2.62150 R5 2.81970 -0.01870 0.00000 0.00829 0.00829 2.82799 R6 2.65679 0.00183 0.00000 0.00207 0.00207 2.65886 R7 2.05550 -0.00001 0.00000 -0.00136 -0.00136 2.05414 R8 2.63424 0.00513 0.00000 -0.00103 -0.00132 2.63292 R9 2.05873 -0.00007 0.00000 0.00012 0.00012 2.05885 R10 2.65738 0.00320 0.00000 0.00266 0.00242 2.65980 R11 2.05854 -0.00002 0.00000 0.00003 0.00003 2.05857 R12 2.05630 -0.00006 0.00000 -0.00027 -0.00027 2.05603 R13 2.73184 -0.00290 0.00000 0.00306 0.00306 2.73490 R14 2.73107 -0.00336 0.00000 0.00027 0.00027 2.73134 R15 3.36775 -0.00035 0.00000 0.00860 0.00860 3.37635 R16 2.12834 -0.00091 0.00000 0.01171 0.01171 2.14005 R17 2.07112 -0.00044 0.00000 -0.01413 -0.01413 2.05699 R18 2.09213 -0.00315 0.00000 0.01109 0.01109 2.10321 R19 2.09395 -0.00255 0.00000 -0.00639 -0.00639 2.08757 A1 2.09349 0.00217 0.00000 -0.00556 -0.00588 2.08761 A2 1.99122 -0.02609 0.00000 -0.00847 -0.00911 1.98211 A3 2.19832 0.02385 0.00000 0.01506 0.01434 2.21266 A4 2.10591 0.01161 0.00000 0.01073 0.00970 2.11561 A5 1.96921 -0.04905 0.00000 0.01013 0.00837 1.97758 A6 2.20792 0.03740 0.00000 -0.01927 -0.02085 2.18707 A7 2.07356 -0.00893 0.00000 -0.01052 -0.01092 2.06264 A8 2.10749 0.00460 0.00000 0.00530 0.00439 2.11188 A9 2.10157 0.00437 0.00000 0.00298 0.00203 2.10361 A10 2.10527 -0.00025 0.00000 0.00104 0.00078 2.10605 A11 2.08342 0.00012 0.00000 0.00102 0.00110 2.08452 A12 2.09436 0.00013 0.00000 -0.00230 -0.00222 2.09214 A13 2.10595 0.00116 0.00000 0.00224 0.00166 2.10761 A14 2.09458 -0.00058 0.00000 -0.00181 -0.00173 2.09285 A15 2.08230 -0.00055 0.00000 -0.00119 -0.00111 2.08119 A16 2.07869 -0.00587 0.00000 -0.00241 -0.00284 2.07586 A17 2.10694 0.00303 0.00000 0.00127 0.00119 2.10813 A18 2.09640 0.00281 0.00000 -0.00044 -0.00045 2.09594 A19 2.07336 -0.00107 0.00000 0.00192 0.00193 2.07530 A20 1.89595 0.00282 0.00000 -0.00834 -0.00833 1.88762 A21 1.96086 0.00237 0.00000 0.00906 0.00907 1.96993 A22 1.80287 -0.04404 0.00000 -0.01630 -0.01711 1.78576 A23 1.84214 0.00920 0.00000 -0.04044 -0.04163 1.80051 A24 2.08076 0.01632 0.00000 0.01489 0.01472 2.09548 A25 1.86619 0.00493 0.00000 -0.04758 -0.04857 1.81762 A26 2.08341 0.02038 0.00000 0.03375 0.03375 2.11716 A27 1.76558 -0.00447 0.00000 0.03896 0.03961 1.80519 A28 1.95766 0.00311 0.00000 -0.03792 -0.03794 1.91972 A29 1.94378 0.00197 0.00000 0.00506 0.00504 1.94882 A30 1.83058 -0.00039 0.00000 0.01285 0.01281 1.84340 D1 0.03825 0.00202 0.00000 0.07209 0.07173 0.10998 D2 -3.12052 0.00053 0.00000 0.16587 0.16678 -2.95375 D3 -3.08539 0.00529 0.00000 0.01340 0.01364 -3.07175 D4 0.03902 0.00380 0.00000 0.10718 0.10869 0.14771 D5 0.03473 -0.00072 0.00000 -0.02819 -0.02768 0.00705 D6 -3.05535 -0.00027 0.00000 0.00711 0.00733 -3.04802 D7 -3.12711 -0.00499 0.00000 0.03771 0.03850 -3.08861 D8 0.06600 -0.00454 0.00000 0.07301 0.07351 0.13951 D9 2.55804 -0.00481 0.00000 -0.16380 -0.16370 2.39434 D10 -1.67944 -0.00198 0.00000 -0.16890 -0.16877 -1.84821 D11 -0.56434 -0.00100 0.00000 -0.22635 -0.22648 -0.79082 D12 1.48137 0.00182 0.00000 -0.23146 -0.23156 1.24981 D13 -0.06870 -0.00189 0.00000 -0.04636 -0.04613 -0.11484 D14 3.03700 -0.00040 0.00000 -0.11750 -0.11758 2.91942 D15 3.09259 0.00077 0.00000 -0.15426 -0.15349 2.93910 D16 -0.08489 0.00226 0.00000 -0.22539 -0.22493 -0.30983 D17 -0.48492 0.01028 0.00000 -0.08984 -0.08990 -0.57482 D18 1.47162 0.00165 0.00000 -0.16357 -0.16267 1.30894 D19 -2.84469 0.01138 0.00000 -0.13555 -0.13528 -2.97996 D20 2.63828 0.00830 0.00000 0.01090 0.01010 2.64838 D21 -1.68836 -0.00033 0.00000 -0.06284 -0.06268 -1.75104 D22 0.27852 0.00940 0.00000 -0.03481 -0.03528 0.24324 D23 0.02691 0.00057 0.00000 -0.02187 -0.02189 0.00501 D24 -3.13272 0.00073 0.00000 -0.03713 -0.03724 3.11323 D25 -3.07892 -0.00092 0.00000 0.04896 0.04915 -3.02978 D26 0.04464 -0.00076 0.00000 0.03371 0.03380 0.07844 D27 0.04626 0.00013 0.00000 0.06533 0.06515 0.11141 D28 -3.06645 -0.00133 0.00000 0.09613 0.09618 -2.97027 D29 -3.07719 -0.00004 0.00000 0.08064 0.08052 -2.99666 D30 0.09328 -0.00150 0.00000 0.11145 0.11156 0.20484 D31 -0.07670 -0.00007 0.00000 -0.03944 -0.03929 -0.11599 D32 3.01369 -0.00051 0.00000 -0.07447 -0.07399 2.93970 D33 3.03622 0.00138 0.00000 -0.07004 -0.07013 2.96609 D34 -0.15658 0.00094 0.00000 -0.10507 -0.10483 -0.26141 D35 2.67283 -0.00689 0.00000 0.02385 0.02427 2.69709 D36 0.73398 -0.00054 0.00000 0.09314 0.09249 0.82647 D37 -1.25207 -0.01032 0.00000 0.05908 0.05932 -1.19275 D38 -1.28056 -0.00384 0.00000 0.02686 0.02727 -1.25330 D39 3.06378 0.00250 0.00000 0.09614 0.09548 -3.12392 D40 1.07773 -0.00728 0.00000 0.06208 0.06232 1.14004 Item Value Threshold Converged? Maximum Force 0.049049 0.000450 NO RMS Force 0.010454 0.000300 NO Maximum Displacement 0.469764 0.001800 NO RMS Displacement 0.110040 0.001200 NO Predicted change in Energy= 2.563993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764366 0.724085 -0.113793 2 6 0 0.706306 -0.700930 -0.081720 3 6 0 1.841831 -1.461579 0.155808 4 6 0 3.081885 -0.800454 0.225453 5 6 0 3.160481 0.581388 0.065533 6 6 0 1.993527 1.361821 -0.035562 7 1 0 1.767956 -2.522025 0.382910 8 1 0 3.983397 -1.374295 0.437540 9 1 0 4.132635 1.061762 -0.038575 10 1 0 2.055212 2.446156 0.028999 11 16 0 -1.739218 0.008630 0.215632 12 8 0 -2.976460 -0.045228 -0.533272 13 8 0 -1.796502 0.016370 1.659839 14 6 0 -0.643219 -1.246515 -0.429073 15 1 0 -0.695599 -1.109338 -1.551982 16 1 0 -0.854540 -2.305695 -0.293645 17 6 0 -0.577119 1.375850 -0.289147 18 1 0 -0.666895 2.251149 0.392396 19 1 0 -0.704139 1.779257 -1.309672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426558 0.000000 3 C 2.451682 1.387236 0.000000 4 C 2.794674 2.397422 1.407008 0.000000 5 C 2.407050 2.772903 2.433249 1.393283 0.000000 6 C 1.386963 2.431874 2.833942 2.434766 1.407507 7 H 3.433822 2.158557 1.087004 2.171407 3.416288 8 H 3.881924 3.385613 2.161781 1.089495 2.154130 9 H 3.385989 3.853397 3.413623 2.154445 1.089349 10 H 2.156896 3.425778 3.915611 3.410737 2.168021 11 S 2.624562 2.563686 3.871564 4.888532 4.935345 12 O 3.842081 3.767839 5.069202 6.152201 6.197843 13 O 3.194475 3.132347 4.205224 5.150080 5.237626 14 C 2.442122 1.496508 2.561994 3.808383 4.249000 15 H 2.749786 2.072149 3.078826 4.186175 4.510460 16 H 3.439878 2.248649 2.860936 4.246251 4.958290 17 C 1.501708 2.450147 3.755038 4.288288 3.837527 18 H 2.153291 3.290173 4.487097 4.836683 4.188526 19 H 2.167954 3.106212 4.374085 4.831718 4.273332 6 7 8 9 10 6 C 0.000000 7 H 3.912833 0.000000 8 H 3.416100 2.495686 0.000000 9 H 2.160052 4.314266 2.486631 0.000000 10 H 1.088005 4.989047 4.298913 2.497358 0.000000 11 S 3.978393 4.328102 5.891524 5.970960 4.513763 12 O 5.189247 5.429862 7.151819 7.211753 5.642771 13 O 4.364510 4.558438 6.069201 6.255567 4.837271 14 C 3.729706 2.846052 4.708814 5.318780 4.596431 15 H 3.954435 3.436363 5.091307 5.505989 4.765290 16 H 4.650674 2.716985 4.980740 6.023017 5.581293 17 C 2.583161 4.598311 5.374912 4.726861 2.859359 18 H 2.837587 5.358338 5.896703 4.963453 2.753171 19 H 3.012477 5.241862 5.913598 5.052214 3.138600 11 12 13 14 15 11 S 0.000000 12 O 1.447248 0.000000 13 O 1.445363 2.491151 0.000000 14 C 1.786686 2.626397 2.699721 0.000000 15 H 2.337403 2.715221 3.577009 1.132468 0.000000 16 H 2.529450 3.109610 3.177322 1.088512 1.743543 17 C 1.864019 2.799268 2.670885 2.626928 2.790152 18 H 2.491989 3.385897 2.806538 3.592914 3.882564 19 H 2.555985 3.015790 3.622019 3.151899 2.898753 16 17 18 19 16 H 0.000000 17 C 3.691985 0.000000 18 H 4.612015 1.112973 0.000000 19 H 4.212097 1.104692 1.766665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702264 0.748102 -0.162453 2 6 0 0.659918 -0.677700 -0.181453 3 6 0 1.800442 -1.433938 0.046000 4 6 0 3.031776 -0.762302 0.157316 5 6 0 3.096996 0.625102 0.047346 6 6 0 1.922849 1.395943 -0.043543 7 1 0 1.735323 -2.502492 0.234491 8 1 0 3.936576 -1.333493 0.362444 9 1 0 4.065043 1.119357 -0.025313 10 1 0 1.971286 2.477919 0.060074 11 16 0 -1.797549 -0.005625 0.104306 12 8 0 -3.023127 -0.046348 -0.664345 13 8 0 -1.875820 -0.049607 1.546878 14 6 0 -0.678160 -1.225235 -0.567833 15 1 0 -0.715829 -1.048991 -1.685868 16 1 0 -0.879388 -2.290769 -0.472947 17 6 0 -0.643850 1.391100 -0.334674 18 1 0 -0.753410 2.240715 0.375861 19 1 0 -0.760650 1.828962 -1.342136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5168909 0.6880573 0.6155736 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 341.5314811458 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.025240 0.003414 0.002753 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.813064314955E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9976 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 -0.008090156 -0.003815969 -0.007271065 2 6 -0.002803790 -0.006382871 -0.002927165 3 6 0.001894387 0.004355487 0.008633610 4 6 0.000021117 -0.000940909 0.001467544 5 6 0.000053389 0.000366926 -0.004193820 6 6 0.000027261 0.000479698 0.006250121 7 1 0.000603194 -0.001338499 -0.005468743 8 1 0.000250841 -0.000441754 -0.002533079 9 1 0.000165307 0.000844108 0.005167796 10 1 0.000493035 0.000239715 -0.004715644 11 16 0.016662565 0.009465769 -0.001868888 12 8 0.005951613 0.006312432 -0.000145874 13 8 -0.002144992 -0.000148963 -0.004961861 14 6 0.001289711 0.018099075 -0.012827108 15 1 -0.002501815 -0.010366874 0.000781353 16 1 0.000973488 0.000063915 0.008992940 17 6 -0.007139286 -0.010200675 0.015654477 18 1 -0.002264390 -0.002738421 -0.003634770 19 1 -0.003441478 -0.003852190 0.003600178 ------------------------------------------------------------------- Cartesian Forces: Max 0.018099075 RMS 0.006021463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064366180 RMS 0.013901079 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00714 0.00901 0.01135 0.01264 0.01522 Eigenvalues --- 0.02072 0.02323 0.02760 0.03099 0.03271 Eigenvalues --- 0.04128 0.04807 0.05242 0.06127 0.08410 Eigenvalues --- 0.08742 0.08981 0.10106 0.10904 0.11066 Eigenvalues --- 0.11077 0.11650 0.13033 0.14270 0.15223 Eigenvalues --- 0.15567 0.15914 0.16520 0.21466 0.24667 Eigenvalues --- 0.25315 0.26130 0.26267 0.26478 0.26578 Eigenvalues --- 0.27551 0.28176 0.28337 0.35674 0.37077 Eigenvalues --- 0.41607 0.45037 0.46562 0.49661 0.52386 Eigenvalues --- 0.52631 0.53161 0.53577 0.68210 0.79286 Eigenvalues --- 7.22016 Eigenvectors required to have negative eigenvalues: D12 D11 D21 D20 D22 1 -0.38169 -0.36275 0.31091 0.27152 0.26894 D2 D10 D15 D9 D36 1 0.24656 -0.22084 -0.20290 -0.20191 -0.18477 RFO step: Lambda0=1.043896817D-02 Lambda=-1.68373461D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11015663 RMS(Int)= 0.03476976 Iteration 2 RMS(Cart)= 0.04957423 RMS(Int)= 0.00313036 Iteration 3 RMS(Cart)= 0.00197862 RMS(Int)= 0.00282874 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00282874 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00282874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69580 -0.02730 0.00000 -0.00194 0.00029 2.69610 R2 2.62098 -0.00142 0.00000 0.00527 0.00609 2.62707 R3 2.83782 0.00236 0.00000 -0.01343 -0.01343 2.82438 R4 2.62150 -0.00317 0.00000 0.00109 0.00259 2.62409 R5 2.82799 -0.02446 0.00000 -0.00596 -0.00596 2.82203 R6 2.65886 0.00275 0.00000 -0.00251 -0.00347 2.65539 R7 2.05414 0.00012 0.00000 0.00201 0.00201 2.05615 R8 2.63292 0.00788 0.00000 0.00295 0.00062 2.63354 R9 2.05885 -0.00005 0.00000 -0.00024 -0.00024 2.05860 R10 2.65980 0.00413 0.00000 -0.00247 -0.00376 2.65604 R11 2.05857 0.00003 0.00000 0.00003 0.00003 2.05860 R12 2.05603 -0.00001 0.00000 0.00028 0.00028 2.05632 R13 2.73490 -0.00525 0.00000 -0.00306 -0.00306 2.73185 R14 2.73134 -0.00487 0.00000 -0.00059 -0.00059 2.73075 R15 3.37635 -0.00409 0.00000 0.00024 0.00024 3.37659 R16 2.14005 -0.00191 0.00000 -0.00684 -0.00684 2.13322 R17 2.05699 0.00087 0.00000 0.01091 0.01091 2.06790 R18 2.10321 -0.00420 0.00000 -0.01651 -0.01651 2.08671 R19 2.08757 -0.00434 0.00000 0.00862 0.00862 2.09619 A1 2.08761 0.00402 0.00000 0.00514 0.00344 2.09105 A2 1.98211 -0.03559 0.00000 0.02037 0.01015 1.99226 A3 2.21266 0.03182 0.00000 -0.01734 -0.02625 2.18642 A4 2.11561 0.01443 0.00000 -0.01003 -0.01400 2.10161 A5 1.97758 -0.06437 0.00000 -0.00507 -0.01816 1.95942 A6 2.18707 0.05025 0.00000 0.03436 0.01983 2.20690 A7 2.06264 -0.01130 0.00000 0.01117 0.01387 2.07651 A8 2.11188 0.00571 0.00000 -0.00528 -0.00738 2.10450 A9 2.10361 0.00595 0.00000 -0.00028 -0.00247 2.10113 A10 2.10605 -0.00049 0.00000 -0.00336 -0.00419 2.10186 A11 2.08452 0.00007 0.00000 -0.00023 0.00012 2.08464 A12 2.09214 0.00046 0.00000 0.00310 0.00343 2.09557 A13 2.10761 0.00091 0.00000 -0.00189 -0.00331 2.10430 A14 2.09285 -0.00025 0.00000 0.00143 0.00164 2.09449 A15 2.08119 -0.00055 0.00000 0.00292 0.00314 2.08433 A16 2.07586 -0.00786 0.00000 0.00091 0.00261 2.07847 A17 2.10813 0.00418 0.00000 -0.00170 -0.00266 2.10547 A18 2.09594 0.00356 0.00000 0.00193 0.00116 2.09710 A19 2.07530 -0.00182 0.00000 0.00253 0.00253 2.07783 A20 1.88762 0.00563 0.00000 0.00379 0.00379 1.89141 A21 1.96993 0.00277 0.00000 -0.00641 -0.00641 1.96353 A22 1.78576 -0.05312 0.00000 0.01367 0.01335 1.79911 A23 1.80051 0.01122 0.00000 0.01928 0.01883 1.81934 A24 2.09548 0.01955 0.00000 -0.00926 -0.00936 2.08612 A25 1.81762 0.00051 0.00000 0.03013 0.02984 1.84746 A26 2.11716 0.02872 0.00000 -0.02624 -0.02623 2.09093 A27 1.80519 -0.00715 0.00000 -0.01473 -0.01447 1.79072 A28 1.91972 0.00528 0.00000 0.05265 0.05248 1.97219 A29 1.94882 0.00508 0.00000 -0.00439 -0.00457 1.94425 A30 1.84340 -0.00147 0.00000 -0.00346 -0.00379 1.83960 D1 0.10998 0.00445 0.00000 -0.05999 -0.06176 0.04822 D2 -2.95375 -0.00185 0.00000 -0.31794 -0.31468 3.01475 D3 -3.07175 0.01146 0.00000 0.14398 0.14477 -2.92698 D4 0.14771 0.00516 0.00000 -0.11397 -0.10816 0.03955 D5 0.00705 -0.00218 0.00000 0.08118 0.08228 0.08933 D6 -3.04802 -0.00069 0.00000 0.06605 0.06603 -2.98199 D7 -3.08861 -0.00840 0.00000 -0.15329 -0.14985 3.04473 D8 0.13951 -0.00691 0.00000 -0.16843 -0.16609 -0.02658 D9 2.39434 -0.00383 0.00000 0.19068 0.19135 2.58569 D10 -1.84821 0.00077 0.00000 0.21690 0.21783 -1.63038 D11 -0.79082 0.00284 0.00000 0.41280 0.41187 -0.37895 D12 1.24981 0.00744 0.00000 0.43902 0.43834 1.68815 D13 -0.11484 -0.00318 0.00000 -0.01262 -0.01147 -0.12630 D14 2.91942 0.00102 0.00000 0.04678 0.04697 2.96639 D15 2.93910 -0.00165 0.00000 0.27559 0.27792 -3.06616 D16 -0.30983 0.00255 0.00000 0.33498 0.33636 0.02653 D17 -0.57482 0.02084 0.00000 0.06439 0.06501 -0.50981 D18 1.30894 0.00800 0.00000 0.10688 0.10778 1.41673 D19 -2.97996 0.01737 0.00000 0.09771 0.09845 -2.88152 D20 2.64838 0.01643 0.00000 -0.20353 -0.20442 2.44396 D21 -1.75104 0.00359 0.00000 -0.16105 -0.16165 -1.91269 D22 0.24324 0.01296 0.00000 -0.17021 -0.17099 0.07225 D23 0.00501 0.00046 0.00000 0.06227 0.06241 0.06742 D24 3.11323 0.00197 0.00000 0.04535 0.04514 -3.12481 D25 -3.02978 -0.00371 0.00000 0.00350 0.00441 -3.02537 D26 0.07844 -0.00219 0.00000 -0.01343 -0.01286 0.06558 D27 0.11141 0.00014 0.00000 -0.03998 -0.04050 0.07091 D28 -2.97027 -0.00194 0.00000 -0.08799 -0.08785 -3.05812 D29 -2.99666 -0.00137 0.00000 -0.02292 -0.02306 -3.01972 D30 0.20484 -0.00345 0.00000 -0.07093 -0.07041 0.13443 D31 -0.11599 0.00065 0.00000 -0.03336 -0.03299 -0.14898 D32 2.93970 -0.00079 0.00000 -0.01852 -0.01702 2.92268 D33 2.96609 0.00272 0.00000 0.01428 0.01404 2.98013 D34 -0.26141 0.00129 0.00000 0.02912 0.03001 -0.23140 D35 2.69709 -0.00710 0.00000 -0.00385 -0.00371 2.69338 D36 0.82647 -0.00173 0.00000 -0.03835 -0.03860 0.78786 D37 -1.19275 -0.00925 0.00000 -0.02813 -0.02801 -1.22076 D38 -1.25330 -0.00219 0.00000 -0.00245 -0.00231 -1.25561 D39 -3.12392 0.00318 0.00000 -0.03695 -0.03720 3.12206 D40 1.14004 -0.00434 0.00000 -0.02673 -0.02661 1.11344 Item Value Threshold Converged? Maximum Force 0.064366 0.000450 NO RMS Force 0.013901 0.000300 NO Maximum Displacement 0.583147 0.001800 NO RMS Displacement 0.151201 0.001200 NO Predicted change in Energy=-3.533446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777952 0.708916 -0.279072 2 6 0 0.730173 -0.716947 -0.290888 3 6 0 1.853458 -1.460761 0.045570 4 6 0 3.074818 -0.795857 0.247286 5 6 0 3.139000 0.595111 0.190348 6 6 0 1.971564 1.357951 0.015309 7 1 0 1.780703 -2.535907 0.196099 8 1 0 3.964268 -1.373546 0.496033 9 1 0 4.101120 1.099787 0.270013 10 1 0 1.992990 2.434278 0.173880 11 16 0 -1.659461 0.045462 0.291397 12 8 0 -2.976520 -0.000045 -0.302852 13 8 0 -1.539844 0.072423 1.731234 14 6 0 -0.660859 -1.235176 -0.453894 15 1 0 -0.853391 -1.169323 -1.564254 16 1 0 -0.873647 -2.286355 -0.236637 17 6 0 -0.560728 1.366383 -0.376554 18 1 0 -0.609211 2.328464 0.163252 19 1 0 -0.818480 1.605552 -1.428603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426712 0.000000 3 C 2.443278 1.388608 0.000000 4 C 2.795888 2.406911 1.405172 0.000000 5 C 2.409950 2.784875 2.429031 1.393611 0.000000 6 C 1.390185 2.437213 2.821348 2.431023 1.405515 7 H 3.429311 2.156244 1.088067 2.169131 3.412957 8 H 3.884590 3.392600 2.160102 1.089367 2.156413 9 H 3.390829 3.870196 3.414494 2.155754 1.089366 10 H 2.158322 3.426504 3.899649 3.407273 2.167059 11 S 2.589708 2.575010 3.830109 4.808655 4.830896 12 O 3.820897 3.775403 5.058040 6.128186 6.164174 13 O 3.133469 3.140869 4.087372 4.924542 4.953697 14 C 2.424920 1.493353 2.573352 3.826218 4.266606 15 H 2.800135 2.081774 3.162831 4.341887 4.704365 16 H 3.420706 2.244599 2.863276 4.248076 4.958478 17 C 1.494600 2.452351 3.741554 4.275705 3.821548 18 H 2.177798 3.357785 4.520709 4.831202 4.129689 19 H 2.161937 3.014419 4.326050 4.871667 4.393591 6 7 8 9 10 6 C 0.000000 7 H 3.902723 0.000000 8 H 3.415119 2.491786 0.000000 9 H 2.160217 4.313707 2.487406 0.000000 10 H 1.088156 4.974766 4.299911 2.496862 0.000000 11 S 3.870813 4.302009 5.803601 5.856309 4.365850 12 O 5.140906 5.413937 7.120341 7.185457 5.554209 13 O 4.114239 4.492890 5.823383 5.917020 4.525995 14 C 3.724797 2.841763 4.723696 5.352807 4.571860 15 H 4.106398 3.450340 5.243694 5.749833 4.910085 16 H 4.630299 2.700946 4.977494 6.039119 5.538096 17 C 2.562446 4.586731 5.361362 4.714017 2.822207 18 H 2.761192 5.419859 5.893413 4.869114 2.604373 19 H 3.151274 5.152387 5.954319 5.229107 3.340524 11 12 13 14 15 11 S 0.000000 12 O 1.445630 0.000000 13 O 1.445049 2.491344 0.000000 14 C 1.786812 2.628811 2.693922 0.000000 15 H 2.359850 2.732403 3.587951 1.128851 0.000000 16 H 2.516683 3.107036 3.143273 1.094284 1.735148 17 C 1.843422 2.776438 2.660032 2.604634 2.815331 18 H 2.516256 3.353112 2.900752 3.617052 3.908762 19 H 2.469722 2.915887 3.585445 3.007430 2.778408 16 17 18 19 16 H 0.000000 17 C 3.668786 0.000000 18 H 4.639654 1.104238 0.000000 19 H 4.070720 1.109254 1.760795 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680295 0.715833 -0.371584 2 6 0 0.663816 -0.710778 -0.367629 3 6 0 1.795265 -1.425840 0.002158 4 6 0 2.997094 -0.731980 0.222782 5 6 0 3.032254 0.659330 0.150865 6 6 0 1.852676 1.394266 -0.058747 7 1 0 1.742588 -2.500556 0.163723 8 1 0 3.893155 -1.287105 0.497792 9 1 0 3.981163 1.185925 0.245675 10 1 0 1.847160 2.472528 0.087551 11 16 0 -1.754177 0.005397 0.153022 12 8 0 -3.056414 -0.075802 -0.469419 13 8 0 -1.667177 0.051268 1.594721 14 6 0 -0.711652 -1.261304 -0.555010 15 1 0 -0.880867 -1.212268 -1.670029 16 1 0 -0.906298 -2.314387 -0.330094 17 6 0 -0.669874 1.342537 -0.506179 18 1 0 -0.751246 2.309362 0.021048 19 1 0 -0.909341 1.564060 -1.566380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4743322 0.7072643 0.6351238 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6476916251 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.021495 -0.009053 -0.002411 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.838036970845E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9976 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 -0.001562006 0.001245683 0.007159167 2 6 -0.003939862 -0.001435865 0.013733149 3 6 -0.000426292 -0.000374647 -0.001697330 4 6 0.000128025 0.000140875 0.000257189 5 6 0.001422112 -0.000155834 -0.002238220 6 6 -0.000848027 -0.000341616 -0.001692849 7 1 0.000775915 -0.000436100 -0.002801968 8 1 0.000346582 -0.000037555 -0.001643069 9 1 -0.000453141 0.000267175 0.003696595 10 1 0.001099717 0.000559353 -0.004352303 11 16 0.015790175 0.006508945 0.002754262 12 8 0.004121644 0.005547833 -0.001899504 13 8 -0.003855793 -0.000939936 -0.003697648 14 6 -0.000014239 0.007415196 -0.020890259 15 1 -0.003309100 -0.007898317 0.001542663 16 1 0.003121149 0.001794127 0.007917214 17 6 -0.011182302 -0.009861610 0.000441612 18 1 -0.001295902 -0.003157736 0.000374652 19 1 0.000081344 0.001160028 0.003036646 ------------------------------------------------------------------- Cartesian Forces: Max 0.020890259 RMS 0.005279955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044893230 RMS 0.009885608 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00416 0.00939 0.00988 0.01209 0.01348 Eigenvalues --- 0.02046 0.02293 0.02762 0.03101 0.03268 Eigenvalues --- 0.03974 0.04704 0.05230 0.05949 0.08430 Eigenvalues --- 0.08743 0.08983 0.10014 0.10909 0.11076 Eigenvalues --- 0.11120 0.11470 0.12913 0.14465 0.15097 Eigenvalues --- 0.15635 0.16265 0.16563 0.21517 0.24675 Eigenvalues --- 0.25328 0.26128 0.26268 0.26476 0.26585 Eigenvalues --- 0.27568 0.28175 0.28374 0.35597 0.37163 Eigenvalues --- 0.41686 0.45212 0.46703 0.49758 0.52374 Eigenvalues --- 0.52579 0.53180 0.53584 0.68201 0.79168 Eigenvalues --- 7.22676 Eigenvectors required to have negative eigenvalues: D12 D11 D21 D22 D20 1 -0.35865 -0.35451 0.32883 0.29908 0.27402 D16 D2 D15 D10 D9 1 -0.24829 0.24052 -0.23811 -0.19300 -0.18887 RFO step: Lambda0=1.342267155D-02 Lambda=-1.00454321D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11262461 RMS(Int)= 0.06604971 Iteration 2 RMS(Cart)= 0.10198189 RMS(Int)= 0.00813158 Iteration 3 RMS(Cart)= 0.01190473 RMS(Int)= 0.00611803 Iteration 4 RMS(Cart)= 0.00007749 RMS(Int)= 0.00611784 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00611784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69610 -0.01565 0.00000 0.02547 0.03063 2.72672 R2 2.62707 -0.00203 0.00000 -0.00576 -0.00382 2.62325 R3 2.82438 0.00564 0.00000 0.00356 0.00356 2.82794 R4 2.62409 -0.00316 0.00000 -0.00393 -0.00070 2.62339 R5 2.82203 -0.01752 0.00000 -0.00172 -0.00172 2.82031 R6 2.65539 0.00260 0.00000 0.00453 0.00233 2.65772 R7 2.05615 -0.00001 0.00000 0.00273 0.00273 2.05888 R8 2.63354 0.00502 0.00000 -0.01160 -0.01685 2.61670 R9 2.05860 -0.00007 0.00000 0.00030 0.00030 2.05891 R10 2.65604 0.00366 0.00000 0.00344 0.00040 2.65644 R11 2.05860 -0.00001 0.00000 -0.00092 -0.00092 2.05769 R12 2.05632 -0.00006 0.00000 0.00006 0.00006 2.05638 R13 2.73185 -0.00315 0.00000 -0.00119 -0.00119 2.73065 R14 2.73075 -0.00402 0.00000 -0.00331 -0.00331 2.72743 R15 3.37659 -0.00219 0.00000 0.02596 0.02596 3.40255 R16 2.13322 -0.00141 0.00000 -0.00611 -0.00611 2.12711 R17 2.06790 -0.00076 0.00000 -0.00469 -0.00469 2.06321 R18 2.08671 -0.00251 0.00000 -0.00711 -0.00711 2.07959 R19 2.09619 -0.00265 0.00000 0.00663 0.00663 2.10282 A1 2.09105 0.00251 0.00000 0.01899 0.01828 2.10933 A2 1.99226 -0.02380 0.00000 -0.00934 -0.02892 1.96335 A3 2.18642 0.02108 0.00000 -0.05287 -0.06777 2.11865 A4 2.10161 0.00988 0.00000 -0.04363 -0.05240 2.04922 A5 1.95942 -0.04489 0.00000 -0.03136 -0.06116 1.89826 A6 2.20690 0.03502 0.00000 0.00935 -0.02498 2.18192 A7 2.07651 -0.00809 0.00000 0.02684 0.03395 2.11046 A8 2.10450 0.00426 0.00000 -0.00919 -0.01439 2.09011 A9 2.10113 0.00390 0.00000 -0.01398 -0.01907 2.08206 A10 2.10186 0.00014 0.00000 0.00125 0.00026 2.10212 A11 2.08464 -0.00004 0.00000 -0.00504 -0.00455 2.08009 A12 2.09557 -0.00009 0.00000 0.00336 0.00378 2.09935 A13 2.10430 0.00063 0.00000 -0.01135 -0.01407 2.09023 A14 2.09449 -0.00022 0.00000 0.00837 0.00849 2.10298 A15 2.08433 -0.00040 0.00000 0.00381 0.00387 2.08820 A16 2.07847 -0.00526 0.00000 0.00551 0.01006 2.08852 A17 2.10547 0.00292 0.00000 0.00156 -0.00159 2.10388 A18 2.09710 0.00233 0.00000 -0.00320 -0.00633 2.09077 A19 2.07783 -0.00202 0.00000 -0.00452 -0.00452 2.07331 A20 1.89141 0.00409 0.00000 -0.00310 -0.00309 1.88832 A21 1.96353 0.00312 0.00000 0.00529 0.00529 1.96882 A22 1.79911 -0.04287 0.00000 -0.00545 -0.00546 1.79365 A23 1.81934 0.01051 0.00000 0.02798 0.02799 1.84733 A24 2.08612 0.01519 0.00000 -0.00667 -0.00668 2.07943 A25 1.84746 0.00344 0.00000 -0.01150 -0.01147 1.83599 A26 2.09093 0.02075 0.00000 0.00352 0.00347 2.09441 A27 1.79072 -0.00555 0.00000 -0.00423 -0.00424 1.78649 A28 1.97219 0.00123 0.00000 0.01014 0.01014 1.98233 A29 1.94425 0.00228 0.00000 0.00718 0.00718 1.95143 A30 1.83960 -0.00080 0.00000 -0.01835 -0.01835 1.82125 D1 0.04822 0.00252 0.00000 0.01309 0.00887 0.05709 D2 3.01475 0.00593 0.00000 -0.35846 -0.35395 2.66081 D3 -2.92698 0.00183 0.00000 0.28330 0.28416 -2.64282 D4 0.03955 0.00525 0.00000 -0.08824 -0.07866 -0.03911 D5 0.08933 -0.00091 0.00000 0.00032 0.00210 0.09143 D6 -2.98199 -0.00094 0.00000 -0.06288 -0.06262 -3.04461 D7 3.04473 -0.00496 0.00000 -0.29650 -0.29270 2.75203 D8 -0.02658 -0.00499 0.00000 -0.35970 -0.35742 -0.38400 D9 2.58569 -0.00327 0.00000 0.20138 0.20722 2.79291 D10 -1.63038 -0.00187 0.00000 0.18974 0.19558 -1.43481 D11 -0.37895 -0.00159 0.00000 0.48046 0.47462 0.09567 D12 1.68815 -0.00019 0.00000 0.46882 0.46298 2.15113 D13 -0.12630 -0.00253 0.00000 -0.04802 -0.04508 -0.17139 D14 2.96639 -0.00074 0.00000 0.03757 0.03970 3.00609 D15 -3.06616 0.00257 0.00000 0.38564 0.38708 -2.67908 D16 0.02653 0.00436 0.00000 0.47123 0.47187 0.49840 D17 -0.50981 0.01032 0.00000 0.04553 0.04329 -0.46652 D18 1.41673 0.00235 0.00000 0.04066 0.03837 1.45510 D19 -2.88152 0.01101 0.00000 0.05222 0.04993 -2.83159 D20 2.44396 0.01018 0.00000 -0.35991 -0.35761 2.08635 D21 -1.91269 0.00221 0.00000 -0.36478 -0.36253 -2.27522 D22 0.07225 0.01087 0.00000 -0.35322 -0.35097 -0.27872 D23 0.06742 0.00096 0.00000 0.07081 0.07161 0.13903 D24 -3.12481 0.00121 0.00000 0.06109 0.06116 -3.06366 D25 -3.02537 -0.00083 0.00000 -0.01475 -0.01292 -3.03829 D26 0.06558 -0.00058 0.00000 -0.02447 -0.02337 0.04222 D27 0.07091 -0.00025 0.00000 -0.05552 -0.05587 0.01504 D28 -3.05812 -0.00161 0.00000 -0.13258 -0.13262 3.09244 D29 -3.01972 -0.00050 0.00000 -0.04549 -0.04506 -3.06478 D30 0.13443 -0.00186 0.00000 -0.12256 -0.12182 0.01261 D31 -0.14898 0.00022 0.00000 0.02090 0.02111 -0.12787 D32 2.92268 0.00028 0.00000 0.08399 0.08553 3.00821 D33 2.98013 0.00157 0.00000 0.09756 0.09725 3.07737 D34 -0.23140 0.00163 0.00000 0.16064 0.16167 -0.06973 D35 2.69338 -0.00571 0.00000 0.01514 0.01515 2.70853 D36 0.78786 -0.00205 0.00000 -0.00945 -0.00945 0.77841 D37 -1.22076 -0.00959 0.00000 0.00276 0.00275 -1.21801 D38 -1.25561 -0.00218 0.00000 0.01067 0.01068 -1.24493 D39 3.12206 0.00147 0.00000 -0.01393 -0.01392 3.10814 D40 1.11344 -0.00607 0.00000 -0.00171 -0.00172 1.11172 Item Value Threshold Converged? Maximum Force 0.044893 0.000450 NO RMS Force 0.009886 0.000300 NO Maximum Displacement 0.864677 0.001800 NO RMS Displacement 0.214268 0.001200 NO Predicted change in Energy= 9.206578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805911 0.679815 -0.517811 2 6 0 0.769634 -0.760627 -0.594167 3 6 0 1.849184 -1.455989 -0.066681 4 6 0 3.018358 -0.782561 0.330187 5 6 0 3.056261 0.601367 0.356453 6 6 0 1.912622 1.337605 0.001329 7 1 0 1.806744 -2.541845 0.011776 8 1 0 3.875313 -1.362249 0.671744 9 1 0 3.945370 1.123187 0.706956 10 1 0 1.899716 2.416832 0.140102 11 16 0 -1.447790 0.121752 0.386456 12 8 0 -2.848976 0.137279 0.033670 13 8 0 -1.082277 0.136734 1.782622 14 6 0 -0.652329 -1.209129 -0.528953 15 1 0 -1.049893 -1.123929 -1.578572 16 1 0 -0.870824 -2.249487 -0.280053 17 6 0 -0.561524 1.284264 -0.452795 18 1 0 -0.571151 2.309279 -0.052430 19 1 0 -1.020443 1.378110 -1.462165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442920 0.000000 3 C 2.419421 1.388236 0.000000 4 C 2.784344 2.431393 1.406406 0.000000 5 C 2.415485 2.826194 2.422559 1.384696 0.000000 6 C 1.388166 2.462440 2.795141 2.413691 1.405728 7 H 3.414853 2.148372 1.089514 2.159739 3.399982 8 H 3.873796 3.407304 2.158531 1.089528 2.150824 9 H 3.398947 3.914968 3.412427 2.152483 1.088882 10 H 2.155571 3.451446 3.878667 3.394645 2.163405 11 S 2.491646 2.580152 3.683020 4.557130 4.529615 12 O 3.735863 3.780840 4.961984 5.946397 5.932234 13 O 3.025257 3.143876 3.814466 4.446333 4.401970 14 C 2.386356 1.492442 2.555817 3.793946 4.220839 15 H 2.796912 2.100410 3.286446 4.506724 4.856076 16 H 3.383604 2.237515 2.841410 4.201190 4.894334 17 C 1.496483 2.444083 3.670092 4.207182 3.769562 18 H 2.183582 3.393450 4.476099 4.752941 4.030170 19 H 2.171403 2.920958 4.267816 4.918633 4.531029 6 7 8 9 10 6 C 0.000000 7 H 3.880908 0.000000 8 H 3.404530 2.471028 0.000000 9 H 2.162395 4.299937 2.486673 0.000000 10 H 1.088189 4.961208 4.297334 2.485869 0.000000 11 S 3.594300 4.222218 5.533451 5.494704 4.066187 12 O 4.910666 5.371584 6.918944 6.898440 5.268564 13 O 3.685717 4.319389 5.297046 5.235206 4.097438 14 C 3.653221 2.848782 4.686647 5.301510 4.484212 15 H 4.163140 3.563715 5.420182 5.935135 4.918437 16 H 4.549063 2.709245 4.921272 5.961949 5.443065 17 C 2.516043 4.523674 5.287167 4.656508 2.773434 18 H 2.667615 5.402954 5.811677 4.731009 2.480689 19 H 3.278159 5.052874 6.002630 5.424885 3.489059 11 12 13 14 15 11 S 0.000000 12 O 1.444999 0.000000 13 O 1.443296 2.485973 0.000000 14 C 1.800550 2.637161 2.709167 0.000000 15 H 2.360377 2.725191 3.589978 1.125618 0.000000 16 H 2.529802 3.115792 3.161233 1.091804 1.727743 17 C 1.685599 2.604738 2.566144 2.496207 2.702826 18 H 2.397163 3.148569 2.889397 3.551459 3.787509 19 H 2.275624 2.668467 3.474691 2.774923 2.504919 16 17 18 19 16 H 0.000000 17 C 3.551464 0.000000 18 H 4.574272 1.100474 0.000000 19 H 3.818277 1.112763 1.748226 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623270 0.629630 -0.672327 2 6 0 0.663757 -0.811787 -0.620396 3 6 0 1.762277 -1.398617 -0.007140 4 6 0 2.883201 -0.630636 0.355783 5 6 0 2.848696 0.750247 0.259070 6 6 0 1.679146 1.389444 -0.187753 7 1 0 1.773834 -2.474049 0.167079 8 1 0 3.758858 -1.130816 0.768233 9 1 0 3.699216 1.348207 0.582682 10 1 0 1.606460 2.474416 -0.146408 11 16 0 -1.623524 0.032312 0.224015 12 8 0 -3.012955 -0.059065 -0.162189 13 8 0 -1.299421 0.189898 1.621594 14 6 0 -0.734385 -1.329031 -0.549390 15 1 0 -1.105593 -1.358194 -1.611638 16 1 0 -0.905811 -2.353721 -0.213744 17 6 0 -0.774901 1.162632 -0.694386 18 1 0 -0.849004 2.216891 -0.387645 19 1 0 -1.208957 1.142297 -1.718800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3958300 0.7667093 0.6976430 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8503423306 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999071 0.039025 -0.016604 -0.007646 Ang= 4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.610615348536E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004439213 -0.003778604 0.016658815 2 6 -0.004460113 0.015044801 0.040892850 3 6 0.003517674 -0.010162193 -0.016691950 4 6 0.001235360 -0.004734307 -0.001031707 5 6 0.001231487 0.003873473 -0.000279400 6 6 0.004108743 0.003535889 -0.012774162 7 1 -0.000185189 -0.000632338 0.000574492 8 1 0.000209745 -0.000326988 0.000177557 9 1 0.000102326 0.000363672 0.000366557 10 1 0.000241188 0.000490874 -0.000152103 11 16 -0.017916494 -0.040893661 0.031098745 12 8 -0.003811442 0.001859674 -0.002173334 13 8 -0.003653443 -0.002810892 0.003471395 14 6 -0.004788299 -0.002736972 -0.029271035 15 1 -0.002974523 -0.008290043 0.001461673 16 1 0.004218831 0.000685006 0.007393722 17 6 0.013595730 0.035413905 -0.034818764 18 1 0.001472387 0.004113725 0.001925822 19 1 0.003416819 0.008984979 -0.006829173 ------------------------------------------------------------------- Cartesian Forces: Max 0.040893661 RMS 0.013064890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124915290 RMS 0.028064624 Search for a saddle point. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02736 0.00896 0.01145 0.01309 0.01904 Eigenvalues --- 0.02151 0.02577 0.02824 0.03100 0.03277 Eigenvalues --- 0.04181 0.05197 0.05307 0.06266 0.08471 Eigenvalues --- 0.08826 0.08944 0.09684 0.10886 0.11083 Eigenvalues --- 0.11149 0.11343 0.12905 0.14230 0.14552 Eigenvalues --- 0.15396 0.16184 0.16904 0.21328 0.24655 Eigenvalues --- 0.25318 0.26123 0.26258 0.26458 0.26551 Eigenvalues --- 0.27527 0.28173 0.28359 0.35063 0.37160 Eigenvalues --- 0.41610 0.45639 0.46609 0.49861 0.52165 Eigenvalues --- 0.52374 0.52957 0.53521 0.68070 0.78096 Eigenvalues --- 6.91679 Eigenvectors required to have negative eigenvalues: D11 D12 D9 D10 D21 1 -0.36721 -0.33537 -0.32090 -0.28906 0.22938 D34 D16 D20 D2 D39 1 -0.19483 -0.18879 0.18335 0.17958 -0.16874 RFO step: Lambda0=6.672907071D-03 Lambda=-5.10722263D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11233314 RMS(Int)= 0.00588620 Iteration 2 RMS(Cart)= 0.01094096 RMS(Int)= 0.00233545 Iteration 3 RMS(Cart)= 0.00005716 RMS(Int)= 0.00233525 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00233525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72672 0.05891 0.00000 -0.01160 -0.01015 2.71657 R2 2.62325 0.00718 0.00000 -0.00109 -0.00044 2.62281 R3 2.82794 0.00098 0.00000 0.00602 0.00602 2.83397 R4 2.62339 0.00866 0.00000 -0.00135 -0.00041 2.62297 R5 2.82031 0.04377 0.00000 0.00702 0.00702 2.82732 R6 2.65772 -0.00499 0.00000 0.00171 0.00087 2.65860 R7 2.05888 0.00068 0.00000 -0.00132 -0.00132 2.05757 R8 2.61670 -0.00718 0.00000 0.01350 0.01195 2.62864 R9 2.05891 0.00039 0.00000 -0.00025 -0.00025 2.05866 R10 2.65644 -0.00479 0.00000 0.00635 0.00567 2.66211 R11 2.05769 0.00038 0.00000 0.00079 0.00079 2.05848 R12 2.05638 0.00046 0.00000 0.00072 0.00072 2.05710 R13 2.73065 0.00425 0.00000 0.00129 0.00129 2.73194 R14 2.72743 0.00240 0.00000 -0.00529 -0.00529 2.72214 R15 3.40255 -0.00325 0.00000 0.00908 0.00908 3.41162 R16 2.12711 -0.00094 0.00000 -0.01258 -0.01258 2.11453 R17 2.06321 0.00019 0.00000 0.00399 0.00399 2.06720 R18 2.07959 0.00452 0.00000 0.00289 0.00289 2.08248 R19 2.10282 0.00554 0.00000 -0.00389 -0.00389 2.09893 A1 2.10933 -0.01638 0.00000 -0.02492 -0.02594 2.08339 A2 1.96335 0.07167 0.00000 0.01888 0.01261 1.97596 A3 2.11865 -0.04616 0.00000 0.06898 0.06530 2.18395 A4 2.04922 -0.01632 0.00000 0.04975 0.04770 2.09692 A5 1.89826 0.12492 0.00000 0.08313 0.07626 1.97452 A6 2.18192 -0.09853 0.00000 -0.02162 -0.03343 2.14849 A7 2.11046 0.01804 0.00000 -0.02845 -0.02629 2.08417 A8 2.09011 -0.00853 0.00000 0.01587 0.01474 2.10485 A9 2.08206 -0.00952 0.00000 0.01281 0.01180 2.09386 A10 2.10212 0.00059 0.00000 -0.00191 -0.00275 2.09936 A11 2.08009 -0.00060 0.00000 0.00257 0.00282 2.08292 A12 2.09935 0.00049 0.00000 0.00087 0.00107 2.10041 A13 2.09023 0.00088 0.00000 0.01417 0.01336 2.10360 A14 2.10298 0.00036 0.00000 -0.00460 -0.00452 2.09846 A15 2.08820 -0.00069 0.00000 -0.00739 -0.00733 2.08087 A16 2.08852 0.01698 0.00000 -0.00062 0.00078 2.08930 A17 2.10388 -0.00839 0.00000 0.00125 0.00051 2.10439 A18 2.09077 -0.00858 0.00000 -0.00069 -0.00139 2.08939 A19 2.07331 -0.00173 0.00000 0.00229 0.00227 2.07558 A20 1.88832 0.00068 0.00000 0.00747 0.00745 1.89577 A21 1.96882 0.00002 0.00000 -0.00065 -0.00066 1.96815 A22 1.79365 0.09376 0.00000 -0.02134 -0.02219 1.77146 A23 1.84733 -0.01177 0.00000 0.03801 0.03823 1.88556 A24 2.07943 -0.03825 0.00000 -0.02391 -0.02471 2.05472 A25 1.83599 0.00971 0.00000 0.03603 0.03613 1.87212 A26 2.09441 -0.05907 0.00000 -0.01148 -0.01259 2.08182 A27 1.78649 0.00875 0.00000 0.00064 0.00098 1.78747 A28 1.98233 -0.00409 0.00000 -0.01331 -0.01334 1.96899 A29 1.95143 -0.00511 0.00000 0.00132 0.00129 1.95271 A30 1.82125 -0.00168 0.00000 -0.00826 -0.00832 1.81293 D1 0.05709 -0.00852 0.00000 0.00731 0.00434 0.06143 D2 2.66081 -0.02333 0.00000 0.17391 0.17905 2.83986 D3 -2.64282 -0.01867 0.00000 -0.15366 -0.15301 -2.79584 D4 -0.03911 -0.03348 0.00000 0.01294 0.02170 -0.01741 D5 0.09143 -0.00930 0.00000 -0.03619 -0.03390 0.05753 D6 -3.04461 -0.01111 0.00000 -0.02484 -0.02397 -3.06858 D7 2.75203 0.03210 0.00000 0.12359 0.12640 2.87844 D8 -0.38400 0.03028 0.00000 0.13494 0.13633 -0.24767 D9 2.79291 0.00872 0.00000 -0.06859 -0.06570 2.72722 D10 -1.43481 0.00017 0.00000 -0.08736 -0.08441 -1.51922 D11 0.09567 -0.01026 0.00000 -0.20355 -0.20650 -0.11083 D12 2.15113 -0.01881 0.00000 -0.22232 -0.22522 1.92592 D13 -0.17139 0.02021 0.00000 0.03524 0.03651 -0.13487 D14 3.00609 0.02077 0.00000 0.02724 0.02717 3.03326 D15 -2.67908 -0.04348 0.00000 -0.20195 -0.19681 -2.87589 D16 0.49840 -0.04292 0.00000 -0.20996 -0.20615 0.29225 D17 -0.46652 -0.05399 0.00000 -0.05607 -0.05544 -0.52196 D18 1.45510 -0.01130 0.00000 -0.01170 -0.01134 1.44376 D19 -2.83159 -0.03044 0.00000 0.00379 0.00363 -2.82796 D20 2.08635 -0.03012 0.00000 0.15775 0.15782 2.24418 D21 -2.27522 0.01257 0.00000 0.20212 0.20193 -2.07329 D22 -0.27872 -0.00658 0.00000 0.21760 0.21689 -0.06182 D23 0.13903 -0.01444 0.00000 -0.04984 -0.04873 0.09030 D24 -3.06366 -0.00547 0.00000 -0.02121 -0.02115 -3.08481 D25 -3.03829 -0.01498 0.00000 -0.04180 -0.03938 -3.07766 D26 0.04222 -0.00601 0.00000 -0.01318 -0.01181 0.03041 D27 0.01504 -0.00149 0.00000 0.01447 0.01395 0.02900 D28 3.09244 0.00836 0.00000 0.05366 0.05343 -3.13732 D29 -3.06478 -0.01053 0.00000 -0.01453 -0.01396 -3.07874 D30 0.01261 -0.00067 0.00000 0.02466 0.02552 0.03813 D31 -0.12787 0.01304 0.00000 0.02508 0.02491 -0.10296 D32 3.00821 0.01484 0.00000 0.01382 0.01508 3.02329 D33 3.07737 0.00324 0.00000 -0.01387 -0.01426 3.06311 D34 -0.06973 0.00503 0.00000 -0.02512 -0.02409 -0.09382 D35 2.70853 0.01008 0.00000 -0.03487 -0.03506 2.67347 D36 0.77841 -0.01559 0.00000 -0.08077 -0.08078 0.69764 D37 -1.21801 -0.00109 0.00000 -0.10244 -0.10226 -1.32026 D38 -1.24493 0.00832 0.00000 -0.02560 -0.02578 -1.27071 D39 3.10814 -0.01735 0.00000 -0.07150 -0.07150 3.03664 D40 1.11172 -0.00286 0.00000 -0.09317 -0.09298 1.01874 Item Value Threshold Converged? Maximum Force 0.124915 0.000450 NO RMS Force 0.028065 0.000300 NO Maximum Displacement 0.439750 0.001800 NO RMS Displacement 0.109481 0.001200 NO Predicted change in Energy=-2.791389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792399 0.736786 -0.408939 2 6 0 0.742738 -0.699285 -0.451083 3 6 0 1.828010 -1.447340 -0.016120 4 6 0 3.030827 -0.794621 0.310174 5 6 0 3.099806 0.594658 0.301345 6 6 0 1.959943 1.365796 0.000383 7 1 0 1.762555 -2.532167 0.050127 8 1 0 3.897963 -1.386887 0.600131 9 1 0 4.032633 1.099090 0.550256 10 1 0 1.998173 2.448686 0.104675 11 16 0 -1.564695 0.037678 0.389874 12 8 0 -2.932101 0.041603 -0.079354 13 8 0 -1.314982 0.010988 1.808311 14 6 0 -0.652110 -1.237846 -0.504292 15 1 0 -0.995034 -1.206878 -1.568959 16 1 0 -0.802488 -2.288462 -0.239253 17 6 0 -0.563245 1.376648 -0.451618 18 1 0 -0.572288 2.388147 -0.014359 19 1 0 -0.914196 1.533815 -1.493634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437547 0.000000 3 C 2.448919 1.388018 0.000000 4 C 2.805867 2.413286 1.406868 0.000000 5 C 2.418436 2.792168 2.426521 1.391018 0.000000 6 C 1.387933 2.439255 2.816276 2.431083 1.408730 7 H 3.440640 2.156548 1.088818 2.166842 3.410042 8 H 3.895220 3.396071 2.160585 1.089394 2.157046 9 H 3.398594 3.880753 3.415472 2.155782 1.089301 10 H 2.155990 3.434342 3.901610 3.409933 2.165570 11 S 2.585100 2.564092 3.725661 4.670962 4.698471 12 O 3.803131 3.767166 4.987946 6.033864 6.069160 13 O 3.143888 3.137444 3.915822 4.666848 4.701273 14 C 2.448443 1.496155 2.536374 3.797871 4.252528 15 H 2.884162 2.127710 3.230899 4.461911 4.848843 16 H 3.424118 2.226675 2.770703 4.150630 4.881856 17 C 1.499671 2.452567 3.725944 4.267562 3.820523 18 H 2.178315 3.384118 4.524642 4.818482 4.098847 19 H 2.173542 2.969693 4.311615 4.923266 4.496241 6 7 8 9 10 6 C 0.000000 7 H 3.903275 0.000000 8 H 3.419486 2.484781 0.000000 9 H 2.160911 4.311544 2.490122 0.000000 10 H 1.088572 4.986721 4.308863 2.481730 0.000000 11 S 3.786644 4.217834 5.649267 5.699333 4.311418 12 O 5.068721 5.355451 7.010853 7.072638 5.489583 13 O 3.978598 4.362349 5.530692 5.600327 4.452162 14 C 3.722428 2.795221 4.684563 5.340427 4.580978 15 H 4.220589 3.461522 5.355257 5.923344 5.012333 16 H 4.587161 2.592794 4.859181 5.956277 5.513852 17 C 2.563376 4.576016 5.352165 4.711994 2.831888 18 H 2.730863 5.446571 5.883164 4.815159 2.573928 19 H 3.243608 5.106898 6.005933 5.370065 3.445791 11 12 13 14 15 11 S 0.000000 12 O 1.445680 0.000000 13 O 1.440497 2.485817 0.000000 14 C 1.805354 2.648758 2.710556 0.000000 15 H 2.389657 2.744059 3.604375 1.118960 0.000000 16 H 2.527387 3.160700 3.121320 1.093917 1.724824 17 C 1.871858 2.744523 2.745435 2.616534 2.847718 18 H 2.583211 3.328544 3.086195 3.659812 3.939505 19 H 2.491822 2.880768 3.658206 2.954589 2.742919 16 17 18 19 16 H 0.000000 17 C 3.679044 0.000000 18 H 4.687669 1.102002 0.000000 19 H 4.024395 1.110705 1.742136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671429 0.745613 -0.508541 2 6 0 0.652725 -0.691150 -0.552175 3 6 0 1.738131 -1.417001 -0.081401 4 6 0 2.915797 -0.739895 0.284533 5 6 0 2.956455 0.650513 0.277869 6 6 0 1.811584 1.398241 -0.060791 7 1 0 1.692832 -2.502984 -0.017261 8 1 0 3.784837 -1.314388 0.603136 9 1 0 3.869952 1.173861 0.557524 10 1 0 1.824065 2.481627 0.044611 11 16 0 -1.695979 -0.002257 0.211747 12 8 0 -3.046871 -0.026155 -0.302559 13 8 0 -1.492929 -0.024645 1.637686 14 6 0 -0.728226 -1.258230 -0.651552 15 1 0 -1.036231 -1.233688 -1.727007 16 1 0 -0.865676 -2.311871 -0.391548 17 6 0 -0.694922 1.357506 -0.596202 18 1 0 -0.739249 2.368347 -0.159576 19 1 0 -1.014295 1.508043 -1.649295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3655824 0.7316857 0.6618574 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3080887120 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998618 -0.050940 0.009527 0.008769 Ang= -6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.785329209824E-01 A.U. after 18 cycles NFock= 17 Conv=0.21D-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 -0.008186364 -0.007559840 0.010866849 2 6 -0.006810499 0.003225057 0.023653823 3 6 0.005105842 -0.001175557 -0.010490475 4 6 0.000156054 -0.000352612 -0.001121040 5 6 -0.000671460 0.001188307 -0.001501932 6 6 0.002666728 0.001329783 -0.006718621 7 1 -0.000001636 0.000173688 0.000210483 8 1 0.000009369 0.000253630 0.000052887 9 1 -0.000317972 -0.000026847 0.001263910 10 1 0.000305489 0.000095742 -0.000893002 11 16 0.013347318 0.011543485 -0.017305119 12 8 0.003738202 0.002803083 -0.000238851 13 8 -0.000296017 0.001049989 -0.002958681 14 6 -0.002413019 0.011568020 -0.014500089 15 1 -0.001608246 -0.004360789 0.000902005 16 1 0.002416872 0.001233252 0.006836338 17 6 -0.003452327 -0.015113156 0.004233329 18 1 -0.003383543 -0.005093656 0.003252255 19 1 -0.000604791 -0.000781581 0.004455933 ------------------------------------------------------------------- Cartesian Forces: Max 0.023653823 RMS 0.006562106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063254116 RMS 0.014136911 Search for a saddle point. Step number 54 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09870 0.00934 0.01151 0.01312 0.01885 Eigenvalues --- 0.02200 0.02628 0.02894 0.03102 0.03280 Eigenvalues --- 0.04233 0.05212 0.05565 0.06824 0.08509 Eigenvalues --- 0.08876 0.09002 0.09993 0.10912 0.11095 Eigenvalues --- 0.11162 0.11707 0.13159 0.14479 0.15117 Eigenvalues --- 0.15768 0.16302 0.18584 0.21465 0.24785 Eigenvalues --- 0.25366 0.26180 0.26308 0.26474 0.26592 Eigenvalues --- 0.27560 0.28181 0.28508 0.35823 0.37227 Eigenvalues --- 0.41773 0.46549 0.47728 0.51225 0.52357 Eigenvalues --- 0.52676 0.53196 0.53586 0.68166 0.79565 Eigenvalues --- 7.18881 Eigenvectors required to have negative eigenvalues: D11 D12 D21 D9 D20 1 -0.36019 -0.32036 0.29590 -0.28997 0.26480 D10 D2 D16 D22 D15 1 -0.25014 0.20989 -0.19804 0.19747 -0.18779 RFO step: Lambda0=9.676949024D-03 Lambda=-9.42942816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07508349 RMS(Int)= 0.00293383 Iteration 2 RMS(Cart)= 0.00355115 RMS(Int)= 0.00024818 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00024815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71657 -0.03185 0.00000 -0.00445 -0.00447 2.71210 R2 2.62281 -0.00256 0.00000 0.00420 0.00427 2.62709 R3 2.83397 -0.00257 0.00000 -0.00897 -0.00897 2.82499 R4 2.62297 -0.00168 0.00000 0.00518 0.00508 2.62806 R5 2.82732 -0.02177 0.00000 0.00114 0.00114 2.82847 R6 2.65860 0.00309 0.00000 -0.00327 -0.00335 2.65525 R7 2.05757 -0.00016 0.00000 0.00165 0.00165 2.05921 R8 2.62864 0.00594 0.00000 0.00305 0.00307 2.63171 R9 2.05866 -0.00012 0.00000 -0.00005 -0.00005 2.05861 R10 2.66211 0.00125 0.00000 -0.00603 -0.00594 2.65618 R11 2.05848 0.00000 0.00000 0.00009 0.00009 2.05857 R12 2.05710 0.00002 0.00000 0.00066 0.00066 2.05776 R13 2.73194 -0.00345 0.00000 -0.00070 -0.00070 2.73124 R14 2.72214 -0.00298 0.00000 -0.00152 -0.00152 2.72062 R15 3.41162 -0.00776 0.00000 -0.02274 -0.02274 3.38888 R16 2.11453 -0.00049 0.00000 -0.00412 -0.00412 2.11040 R17 2.06720 0.00014 0.00000 0.00415 0.00415 2.07135 R18 2.08248 -0.00336 0.00000 -0.01076 -0.01076 2.07172 R19 2.09893 -0.00410 0.00000 0.00345 0.00345 2.10238 A1 2.08339 0.00937 0.00000 0.01342 0.01285 2.09624 A2 1.97596 -0.03629 0.00000 -0.00107 -0.00088 1.97507 A3 2.18395 0.02575 0.00000 -0.01574 -0.01545 2.16850 A4 2.09692 0.00824 0.00000 -0.01524 -0.01588 2.08104 A5 1.97452 -0.06325 0.00000 -0.00744 -0.00710 1.96741 A6 2.14849 0.05522 0.00000 0.02351 0.02380 2.17228 A7 2.08417 -0.00920 0.00000 0.01330 0.01244 2.09661 A8 2.10485 0.00461 0.00000 -0.00663 -0.00637 2.09848 A9 2.09386 0.00456 0.00000 -0.00732 -0.00708 2.08678 A10 2.09936 -0.00007 0.00000 0.00184 0.00121 2.10058 A11 2.08292 0.00028 0.00000 -0.00029 0.00002 2.08294 A12 2.10041 -0.00026 0.00000 -0.00155 -0.00123 2.09918 A13 2.10360 -0.00068 0.00000 -0.00361 -0.00428 2.09932 A14 2.09846 0.00023 0.00000 -0.00005 -0.00002 2.09844 A15 2.08087 0.00038 0.00000 0.00287 0.00290 2.08377 A16 2.08930 -0.00850 0.00000 0.00181 0.00086 2.09017 A17 2.10439 0.00432 0.00000 -0.00408 -0.00439 2.10000 A18 2.08939 0.00416 0.00000 0.00308 0.00276 2.09215 A19 2.07558 -0.00036 0.00000 -0.00147 -0.00149 2.07409 A20 1.89577 0.00286 0.00000 0.00386 0.00385 1.89961 A21 1.96815 0.00149 0.00000 0.00413 0.00411 1.97227 A22 1.77146 -0.04648 0.00000 0.00962 0.00932 1.78078 A23 1.88556 0.01201 0.00000 0.01079 0.01093 1.89649 A24 2.05472 0.01453 0.00000 -0.03804 -0.03820 2.01653 A25 1.87212 -0.00458 0.00000 -0.00970 -0.00973 1.86239 A26 2.08182 0.02963 0.00000 -0.01222 -0.01263 2.06919 A27 1.78747 -0.00475 0.00000 0.04242 0.04269 1.83015 A28 1.96899 0.00488 0.00000 0.03740 0.03735 2.00634 A29 1.95271 0.00380 0.00000 -0.00655 -0.00661 1.94611 A30 1.81293 0.00028 0.00000 -0.00279 -0.00289 1.81004 D1 0.06143 0.00504 0.00000 -0.06069 -0.06062 0.00081 D2 2.83986 0.01680 0.00000 -0.05309 -0.05305 2.78681 D3 -2.79584 0.00500 0.00000 -0.04605 -0.04587 -2.84171 D4 -0.01741 0.01675 0.00000 -0.03845 -0.03830 -0.05570 D5 0.05753 0.00050 0.00000 -0.01763 -0.01741 0.04012 D6 -3.06858 0.00202 0.00000 -0.07802 -0.07779 3.13681 D7 2.87844 -0.01063 0.00000 -0.03074 -0.03060 2.84784 D8 -0.24767 -0.00911 0.00000 -0.09113 -0.09097 -0.33865 D9 2.72722 -0.00727 0.00000 0.11418 0.11411 2.84133 D10 -1.51922 -0.00113 0.00000 0.13095 0.13096 -1.38826 D11 -0.11083 -0.00329 0.00000 0.12404 0.12403 0.01320 D12 1.92592 0.00285 0.00000 0.14081 0.14088 2.06679 D13 -0.13487 -0.00687 0.00000 0.07811 0.07802 -0.05685 D14 3.03326 -0.00561 0.00000 0.10689 0.10669 3.13995 D15 -2.87589 0.00672 0.00000 0.07748 0.07750 -2.79839 D16 0.29225 0.00798 0.00000 0.10626 0.10616 0.39841 D17 -0.52196 0.02620 0.00000 0.01201 0.01226 -0.50970 D18 1.44376 0.00506 0.00000 0.00929 0.00954 1.45329 D19 -2.82796 0.01662 0.00000 0.04851 0.04840 -2.77956 D20 2.24418 0.02609 0.00000 0.01037 0.01036 2.25454 D21 -2.07329 0.00495 0.00000 0.00764 0.00763 -2.06566 D22 -0.06182 0.01651 0.00000 0.04686 0.04649 -0.01533 D23 0.09030 0.00348 0.00000 -0.01746 -0.01779 0.07251 D24 -3.08481 0.00166 0.00000 -0.01745 -0.01770 -3.10251 D25 -3.07766 0.00224 0.00000 -0.04605 -0.04625 -3.12392 D26 0.03041 0.00042 0.00000 -0.04604 -0.04616 -0.01575 D27 0.02900 0.00092 0.00000 -0.05990 -0.06011 -0.03111 D28 -3.13732 -0.00242 0.00000 -0.09754 -0.09751 3.04835 D29 -3.07874 0.00275 0.00000 -0.05994 -0.06023 -3.13896 D30 0.03813 -0.00059 0.00000 -0.09757 -0.09763 -0.05950 D31 -0.10296 -0.00291 0.00000 0.07776 0.07780 -0.02516 D32 3.02329 -0.00441 0.00000 0.13756 0.13784 -3.12206 D33 3.06311 0.00040 0.00000 0.11506 0.11493 -3.10514 D34 -0.09382 -0.00110 0.00000 0.17487 0.17497 0.08115 D35 2.67347 -0.00522 0.00000 0.02941 0.02936 2.70283 D36 0.69764 0.00290 0.00000 0.01683 0.01683 0.71446 D37 -1.32026 -0.00558 0.00000 -0.02335 -0.02331 -1.34358 D38 -1.27071 -0.00183 0.00000 0.03447 0.03443 -1.23628 D39 3.03664 0.00629 0.00000 0.02190 0.02190 3.05854 D40 1.01874 -0.00219 0.00000 -0.01828 -0.01824 1.00050 Item Value Threshold Converged? Maximum Force 0.063254 0.000450 NO RMS Force 0.014137 0.000300 NO Maximum Displacement 0.379362 0.001800 NO RMS Displacement 0.074857 0.001200 NO Predicted change in Energy=-1.637726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797707 0.728664 -0.418828 2 6 0 0.735610 -0.704144 -0.473160 3 6 0 1.842495 -1.447442 -0.077710 4 6 0 3.028517 -0.797782 0.303855 5 6 0 3.078848 0.592269 0.372255 6 6 0 1.954273 1.360222 0.024036 7 1 0 1.812612 -2.536216 -0.110908 8 1 0 3.899380 -1.392928 0.576105 9 1 0 3.970267 1.090863 0.751006 10 1 0 2.006790 2.447196 0.062467 11 16 0 -1.549802 0.052087 0.410188 12 8 0 -2.935086 0.043396 -0.001920 13 8 0 -1.243876 0.057371 1.816989 14 6 0 -0.668686 -1.221657 -0.493803 15 1 0 -1.046088 -1.189129 -1.544376 16 1 0 -0.792256 -2.265465 -0.182908 17 6 0 -0.547788 1.377993 -0.471794 18 1 0 -0.570344 2.423073 -0.141361 19 1 0 -0.938666 1.422039 -1.512465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435182 0.000000 3 C 2.437905 1.390707 0.000000 4 C 2.798003 2.422797 1.405097 0.000000 5 C 2.418269 2.808235 2.427233 1.392643 0.000000 6 C 1.390194 2.448254 2.811729 2.426784 1.405588 7 H 3.432825 2.155840 1.089689 2.161621 3.409431 8 H 3.887341 3.403649 2.158987 1.089368 2.157738 9 H 3.400711 3.896619 3.414261 2.157271 1.089346 10 H 2.155662 3.440021 3.900622 3.410584 2.164725 11 S 2.579888 2.564234 3.740897 4.657745 4.660219 12 O 3.818003 3.775565 5.005359 6.030393 6.050510 13 O 3.101221 3.121387 3.921738 4.612397 4.589043 14 C 2.441246 1.496760 2.555414 3.805947 4.252575 15 H 2.888662 2.134751 3.249884 4.491271 4.884870 16 H 3.398301 2.203711 2.760822 4.121812 4.843584 17 C 1.494922 2.445896 3.721806 4.257416 3.805558 18 H 2.195353 3.405157 4.561439 4.850147 4.114881 19 H 2.166056 2.898966 4.245856 4.895422 4.514544 6 7 8 9 10 6 C 0.000000 7 H 3.901346 0.000000 8 H 3.415854 2.476630 0.000000 9 H 2.159924 4.307443 2.490950 0.000000 10 H 1.088921 4.990206 4.311876 2.483741 0.000000 11 S 3.760169 4.275124 5.639963 5.627289 4.301954 12 O 5.063648 5.404342 7.007643 7.024812 5.495865 13 O 3.891048 4.448101 5.486004 5.421412 4.399595 14 C 3.716742 2.833992 4.694812 5.330777 4.574723 15 H 4.238074 3.470106 5.384759 5.969167 5.012471 16 H 4.553224 2.619891 4.832067 5.900742 5.486715 17 C 2.550779 4.585058 5.343538 4.689404 2.820372 18 H 2.744211 5.502177 5.920731 4.815418 2.585294 19 H 3.276240 5.020126 5.974349 5.415773 3.493861 11 12 13 14 15 11 S 0.000000 12 O 1.445309 0.000000 13 O 1.439691 2.483711 0.000000 14 C 1.793318 2.641757 2.703057 0.000000 15 H 2.369528 2.732508 3.590495 1.116778 0.000000 16 H 2.509320 3.155205 3.098244 1.096111 1.754002 17 C 1.881476 2.775089 2.732602 2.602553 2.826455 18 H 2.623952 3.357724 3.144094 3.663052 3.904202 19 H 2.438616 2.857988 3.611196 2.845995 2.613571 16 17 18 19 16 H 0.000000 17 C 3.663060 0.000000 18 H 4.693971 1.096307 0.000000 19 H 3.922606 1.112529 1.737141 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667346 0.716431 -0.552365 2 6 0 0.645266 -0.718571 -0.557746 3 6 0 1.756922 -1.416688 -0.098485 4 6 0 2.911137 -0.721506 0.300022 5 6 0 2.922104 0.670943 0.320573 6 6 0 1.790460 1.394836 -0.092996 7 1 0 1.757147 -2.506368 -0.093904 8 1 0 3.787394 -1.282442 0.622892 9 1 0 3.786111 1.206928 0.711580 10 1 0 1.812712 2.483529 -0.091512 11 16 0 -1.689044 0.004056 0.219494 12 8 0 -3.058275 -0.057382 -0.239148 13 8 0 -1.432979 0.066588 1.634850 14 6 0 -0.743199 -1.275290 -0.607936 15 1 0 -1.084190 -1.289686 -1.671284 16 1 0 -0.849854 -2.310725 -0.264483 17 6 0 -0.692225 1.325916 -0.674369 18 1 0 -0.754119 2.380791 -0.382313 19 1 0 -1.047332 1.322995 -1.728698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3595852 0.7360727 0.6674586 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6860754701 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017313 -0.002530 -0.001543 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.761189947150E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 -0.008593963 -0.004230289 0.012743761 2 6 -0.002235205 0.007054030 0.023578267 3 6 0.003801249 -0.003670586 -0.012768418 4 6 -0.000741713 -0.000459763 -0.000754138 5 6 -0.001612997 0.000768823 0.000604973 6 6 0.004646873 0.001583731 -0.010406516 7 1 -0.000858632 0.000133870 0.002204913 8 1 -0.000213391 0.000162912 0.000587710 9 1 0.000658506 0.000022757 -0.001685677 10 1 -0.000835021 -0.000129443 0.002473896 11 16 0.014658776 0.017788947 -0.009152577 12 8 0.004127757 0.003570521 -0.001894905 13 8 -0.001559598 -0.000448486 -0.001585977 14 6 0.001670283 0.005628442 -0.013952872 15 1 -0.000946675 -0.006656139 0.000156754 16 1 0.000580096 0.000927189 0.004035379 17 6 -0.011601146 -0.020196978 -0.003283030 18 1 -0.002517446 -0.005192266 0.006741788 19 1 0.001572247 0.003342726 0.002356669 ------------------------------------------------------------------- Cartesian Forces: Max 0.023578267 RMS 0.007016199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067630407 RMS 0.014751832 Search for a saddle point. Step number 55 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05586 0.00858 0.01162 0.01316 0.01872 Eigenvalues --- 0.02170 0.02642 0.02855 0.03101 0.03282 Eigenvalues --- 0.04263 0.05220 0.05569 0.06935 0.08520 Eigenvalues --- 0.08870 0.09015 0.10096 0.10899 0.11085 Eigenvalues --- 0.11149 0.11731 0.13176 0.14479 0.15096 Eigenvalues --- 0.15740 0.16352 0.18500 0.21475 0.24758 Eigenvalues --- 0.25358 0.26172 0.26301 0.26473 0.26590 Eigenvalues --- 0.27557 0.28184 0.28466 0.35701 0.37226 Eigenvalues --- 0.41782 0.46551 0.47493 0.50892 0.52401 Eigenvalues --- 0.52613 0.53146 0.53590 0.68162 0.79428 Eigenvalues --- 7.20249 Eigenvectors required to have negative eigenvalues: D21 D20 D22 D11 D12 1 0.38355 0.32005 0.31803 -0.29698 -0.23954 D18 D9 D39 D36 D2 1 0.22173 -0.21842 -0.20631 -0.19749 0.16812 RFO step: Lambda0=1.220073202D-02 Lambda=-7.36394519D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08330722 RMS(Int)= 0.00315349 Iteration 2 RMS(Cart)= 0.00396862 RMS(Int)= 0.00036569 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00036566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71210 -0.03141 0.00000 0.00391 0.00400 2.71610 R2 2.62709 -0.00229 0.00000 -0.00140 -0.00133 2.62576 R3 2.82499 0.00151 0.00000 0.00424 0.00424 2.82924 R4 2.62806 -0.00353 0.00000 0.00022 0.00024 2.62830 R5 2.82847 -0.02427 0.00000 0.00143 0.00143 2.82990 R6 2.65525 0.00194 0.00000 0.00195 0.00190 2.65714 R7 2.05921 -0.00018 0.00000 -0.00122 -0.00122 2.05799 R8 2.63171 0.00697 0.00000 -0.00044 -0.00053 2.63118 R9 2.05861 -0.00011 0.00000 -0.00010 -0.00010 2.05850 R10 2.65618 0.00269 0.00000 0.00174 0.00170 2.65788 R11 2.05857 -0.00004 0.00000 -0.00008 -0.00008 2.05849 R12 2.05776 -0.00008 0.00000 0.00005 0.00005 2.05781 R13 2.73124 -0.00344 0.00000 -0.00094 -0.00094 2.73030 R14 2.72062 -0.00188 0.00000 -0.00053 -0.00053 2.72009 R15 3.38888 0.00002 0.00000 0.00505 0.00505 3.39393 R16 2.11040 -0.00002 0.00000 0.00797 0.00797 2.11838 R17 2.07135 0.00020 0.00000 -0.00618 -0.00618 2.06517 R18 2.07172 -0.00287 0.00000 0.00419 0.00419 2.07591 R19 2.10238 -0.00262 0.00000 -0.00235 -0.00235 2.10002 A1 2.09624 0.00558 0.00000 -0.00872 -0.00933 2.08692 A2 1.97507 -0.03756 0.00000 -0.00968 -0.00937 1.96570 A3 2.16850 0.03097 0.00000 0.01507 0.01529 2.18379 A4 2.08104 0.01418 0.00000 0.00824 0.00668 2.08772 A5 1.96741 -0.06763 0.00000 -0.01058 -0.01098 1.95643 A6 2.17228 0.05337 0.00000 -0.01999 -0.02018 2.15211 A7 2.09661 -0.01202 0.00000 -0.00693 -0.00780 2.08881 A8 2.09848 0.00578 0.00000 0.00269 0.00307 2.10155 A9 2.08678 0.00622 0.00000 0.00507 0.00543 2.09222 A10 2.10058 -0.00040 0.00000 -0.00036 -0.00130 2.09927 A11 2.08294 0.00038 0.00000 -0.00031 0.00014 2.08308 A12 2.09918 -0.00005 0.00000 0.00039 0.00085 2.10004 A13 2.09932 0.00110 0.00000 0.00171 0.00054 2.09985 A14 2.09844 -0.00080 0.00000 0.00168 0.00185 2.10029 A15 2.08377 -0.00046 0.00000 -0.00103 -0.00086 2.08291 A16 2.09017 -0.00880 0.00000 0.00216 0.00089 2.09106 A17 2.10000 0.00429 0.00000 0.00242 0.00228 2.10229 A18 2.09215 0.00457 0.00000 -0.00227 -0.00240 2.08975 A19 2.07409 0.00006 0.00000 0.00173 0.00167 2.07576 A20 1.89961 0.00195 0.00000 0.00325 0.00321 1.90283 A21 1.97227 0.00117 0.00000 0.00762 0.00758 1.97985 A22 1.78078 -0.05606 0.00000 -0.01061 -0.01148 1.76931 A23 1.89649 0.01177 0.00000 -0.02096 -0.02124 1.87525 A24 2.01653 0.02065 0.00000 0.03624 0.03563 2.05216 A25 1.86239 0.00219 0.00000 -0.02544 -0.02565 1.83673 A26 2.06919 0.02921 0.00000 0.03499 0.03442 2.10361 A27 1.83015 -0.00766 0.00000 -0.02231 -0.02172 1.80844 A28 2.00634 0.00251 0.00000 -0.01299 -0.01298 1.99335 A29 1.94611 0.00236 0.00000 0.00976 0.00976 1.95587 A30 1.81004 0.00052 0.00000 -0.01133 -0.01133 1.79871 D1 0.00081 0.00428 0.00000 0.06764 0.06786 0.06867 D2 2.78681 0.01476 0.00000 0.00222 0.00200 2.78881 D3 -2.84171 0.00249 0.00000 0.07604 0.07611 -2.76560 D4 -0.05570 0.01296 0.00000 0.01061 0.01025 -0.04545 D5 0.04012 0.00158 0.00000 0.02852 0.02850 0.06861 D6 3.13681 0.00326 0.00000 0.08789 0.08796 -3.05841 D7 2.84784 -0.00929 0.00000 0.01407 0.01397 2.86182 D8 -0.33865 -0.00761 0.00000 0.07345 0.07344 -0.26521 D9 2.84133 -0.00957 0.00000 0.01945 0.01933 2.86066 D10 -1.38826 -0.00544 0.00000 0.00291 0.00279 -1.38547 D11 0.01320 -0.00567 0.00000 0.03324 0.03337 0.04656 D12 2.06679 -0.00154 0.00000 0.01671 0.01683 2.08362 D13 -0.05685 -0.00719 0.00000 -0.09536 -0.09552 -0.15237 D14 3.13995 -0.00703 0.00000 -0.11289 -0.11308 3.02687 D15 -2.79839 0.00835 0.00000 -0.02479 -0.02485 -2.82324 D16 0.39841 0.00851 0.00000 -0.04232 -0.04241 0.35600 D17 -0.50970 0.02191 0.00000 -0.06470 -0.06486 -0.57456 D18 1.45329 0.00330 0.00000 -0.10572 -0.10566 1.34764 D19 -2.77956 0.01493 0.00000 -0.12632 -0.12677 -2.90634 D20 2.25454 0.02172 0.00000 -0.12725 -0.12705 2.12749 D21 -2.06566 0.00310 0.00000 -0.16828 -0.16785 -2.23350 D22 -0.01533 0.01473 0.00000 -0.18888 -0.18896 -0.20429 D23 0.07251 0.00405 0.00000 0.02765 0.02742 0.09993 D24 -3.10251 0.00173 0.00000 0.01830 0.01814 -3.08437 D25 -3.12392 0.00388 0.00000 0.04499 0.04481 -3.07910 D26 -0.01575 0.00156 0.00000 0.03564 0.03553 0.01978 D27 -0.03111 0.00132 0.00000 0.06971 0.06957 0.03846 D28 3.04835 -0.00164 0.00000 0.11414 0.11414 -3.12070 D29 -3.13896 0.00366 0.00000 0.07916 0.07896 -3.06000 D30 -0.05950 0.00070 0.00000 0.12359 0.12353 0.06402 D31 -0.02516 -0.00423 0.00000 -0.09738 -0.09739 -0.12255 D32 -3.12206 -0.00590 0.00000 -0.15661 -0.15654 3.00458 D33 -3.10514 -0.00128 0.00000 -0.14153 -0.14161 3.03644 D34 0.08115 -0.00295 0.00000 -0.20076 -0.20076 -0.11962 D35 2.70283 -0.00717 0.00000 0.06295 0.06293 2.76575 D36 0.71446 0.00271 0.00000 0.09994 0.09964 0.81411 D37 -1.34358 -0.00737 0.00000 0.12668 0.12696 -1.21661 D38 -1.23628 -0.00424 0.00000 0.07518 0.07519 -1.16109 D39 3.05854 0.00564 0.00000 0.11218 0.11191 -3.11274 D40 1.00050 -0.00444 0.00000 0.13892 0.13922 1.13973 Item Value Threshold Converged? Maximum Force 0.067630 0.000450 NO RMS Force 0.014752 0.000300 NO Maximum Displacement 0.343876 0.001800 NO RMS Displacement 0.083426 0.001200 NO Predicted change in Energy= 2.791306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799164 0.736906 -0.443456 2 6 0 0.747243 -0.698265 -0.501882 3 6 0 1.816732 -1.444990 -0.019167 4 6 0 3.008687 -0.796443 0.349274 5 6 0 3.081398 0.594015 0.345774 6 6 0 1.950257 1.363198 0.018529 7 1 0 1.748421 -2.530177 0.041791 8 1 0 3.861127 -1.390921 0.675686 9 1 0 4.010106 1.097076 0.612265 10 1 0 1.978453 2.444758 0.141984 11 16 0 -1.514038 0.018835 0.447496 12 8 0 -2.920378 -0.003751 0.117075 13 8 0 -1.123981 0.007194 1.833000 14 6 0 -0.659553 -1.209717 -0.545525 15 1 0 -1.039144 -1.060441 -1.589680 16 1 0 -0.816068 -2.276099 -0.364879 17 6 0 -0.558417 1.365307 -0.503417 18 1 0 -0.582593 2.416678 -0.185950 19 1 0 -0.953511 1.407247 -1.541248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437298 0.000000 3 C 2.444614 1.390835 0.000000 4 C 2.803850 2.418313 1.406100 0.000000 5 C 2.419069 2.799427 2.426953 1.392362 0.000000 6 C 1.389491 2.442888 2.811613 2.427697 1.406489 7 H 3.436624 2.157276 1.089042 2.165329 3.410250 8 H 3.893038 3.400399 2.159929 1.089313 2.157959 9 H 3.399178 3.887267 3.416386 2.158105 1.089305 10 H 2.156436 3.436427 3.896442 3.407306 2.164086 11 S 2.580761 2.555180 3.668050 4.596669 4.632409 12 O 3.833766 3.783767 4.953377 5.986325 6.035805 13 O 3.068097 3.074219 3.766583 4.463879 4.499046 14 C 2.434669 1.497518 2.542517 3.798348 4.247656 15 H 2.814901 2.122653 3.281832 4.496018 4.843767 16 H 3.419554 2.225370 2.782426 4.162709 4.892119 17 C 1.497167 2.441942 3.711280 4.257286 3.816317 18 H 2.190250 3.401639 4.549402 4.848495 4.126701 19 H 2.174023 2.899315 4.257492 4.912162 4.527990 6 7 8 9 10 6 C 0.000000 7 H 3.898672 0.000000 8 H 3.415911 2.482591 0.000000 9 H 2.160166 4.312496 2.493259 0.000000 10 H 1.088948 4.981258 4.306011 2.482946 0.000000 11 S 3.740677 4.160012 5.561644 5.630800 4.263324 12 O 5.059777 5.309065 6.944429 7.034816 5.476711 13 O 3.818637 4.230528 5.305224 5.388588 4.292592 14 C 3.707985 2.808361 4.686229 5.335492 4.559268 15 H 4.170957 3.548569 5.408675 5.915942 4.938722 16 H 4.587378 2.608934 4.872625 5.968674 5.509333 17 C 2.562397 4.559994 5.340360 4.710424 2.831513 18 H 2.750811 5.473286 5.914970 4.844726 2.582108 19 H 3.296470 5.030880 5.993770 5.419531 3.536398 11 12 13 14 15 11 S 0.000000 12 O 1.444811 0.000000 13 O 1.439410 2.484263 0.000000 14 C 1.795989 2.646643 2.711816 0.000000 15 H 2.353816 2.751117 3.586333 1.120996 0.000000 16 H 2.532556 3.134320 3.184166 1.092841 1.740036 17 C 1.905369 2.799676 2.761010 2.577353 2.700985 18 H 2.649244 3.378689 3.189808 3.644991 3.777467 19 H 2.489374 2.934198 3.657152 2.815382 2.469648 16 17 18 19 16 H 0.000000 17 C 3.653138 0.000000 18 H 4.701988 1.098522 0.000000 19 H 3.869079 1.111284 1.730135 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666088 0.749519 -0.560081 2 6 0 0.636904 -0.686003 -0.625291 3 6 0 1.697438 -1.419457 -0.104009 4 6 0 2.864889 -0.755616 0.312512 5 6 0 2.917878 0.635732 0.316498 6 6 0 1.789410 1.390165 -0.051745 7 1 0 1.642275 -2.505728 -0.049386 8 1 0 3.712438 -1.339287 0.669709 9 1 0 3.828322 1.150791 0.620458 10 1 0 1.797407 2.471525 0.076339 11 16 0 -1.669398 -0.004562 0.238163 12 8 0 -3.061435 -0.045681 -0.146573 13 8 0 -1.333116 -0.016114 1.637692 14 6 0 -0.759725 -1.217060 -0.725123 15 1 0 -1.100717 -1.069074 -1.782695 16 1 0 -0.907914 -2.286241 -0.554257 17 6 0 -0.696966 1.358949 -0.670487 18 1 0 -0.748373 2.408627 -0.350669 19 1 0 -1.052163 1.399367 -1.722700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3363684 0.7461791 0.6796589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1850865638 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.019522 -0.004107 0.003374 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.689234249141E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 -0.008549660 -0.005461297 0.011190025 2 6 -0.004977630 0.003482272 0.027896818 3 6 0.004454667 -0.002033587 -0.012643603 4 6 -0.000155278 -0.000132185 -0.001143563 5 6 -0.000170750 -0.000012170 -0.001918300 6 6 0.001985121 0.002507225 -0.008254875 7 1 -0.000172097 0.000236341 0.000543008 8 1 0.000103036 0.000274588 -0.000267853 9 1 -0.000571972 -0.000185566 0.002008236 10 1 0.000300280 0.000007608 -0.001053077 11 16 0.015010184 0.019265781 -0.016067846 12 8 0.004679403 0.003962293 -0.001578919 13 8 -0.001736355 0.000513424 -0.002389151 14 6 -0.000213123 0.008432045 -0.017292829 15 1 -0.001333517 -0.008015921 -0.000486018 16 1 0.001918847 0.000677435 0.006657838 17 6 -0.007871226 -0.018064299 0.003678516 18 1 -0.003249117 -0.006284326 0.006810354 19 1 0.000549187 0.000830338 0.004311240 ------------------------------------------------------------------- Cartesian Forces: Max 0.027896818 RMS 0.007519730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071932948 RMS 0.016324657 Search for a saddle point. Step number 56 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07302 0.00765 0.01156 0.01427 0.01529 Eigenvalues --- 0.02065 0.02379 0.02683 0.03101 0.03277 Eigenvalues --- 0.04253 0.04784 0.05258 0.05601 0.08457 Eigenvalues --- 0.08684 0.08975 0.09790 0.10909 0.11096 Eigenvalues --- 0.11155 0.11696 0.13144 0.14474 0.15043 Eigenvalues --- 0.15765 0.16268 0.19104 0.21453 0.24843 Eigenvalues --- 0.25422 0.26191 0.26349 0.26478 0.26616 Eigenvalues --- 0.27556 0.28180 0.28635 0.35944 0.37222 Eigenvalues --- 0.41764 0.46625 0.48578 0.52275 0.52316 Eigenvalues --- 0.52984 0.53565 0.57311 0.68150 0.80730 Eigenvalues --- 7.30945 Eigenvectors required to have negative eigenvalues: D2 D15 D20 D8 D16 1 0.36173 -0.29079 0.28895 0.25781 -0.23731 D21 D7 D40 A6 D3 1 0.22662 0.21448 0.20644 0.19367 -0.18796 RFO step: Lambda0=7.533255452D-03 Lambda=-1.94828364D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09702213 RMS(Int)= 0.00870717 Iteration 2 RMS(Cart)= 0.00908516 RMS(Int)= 0.00042891 Iteration 3 RMS(Cart)= 0.00009234 RMS(Int)= 0.00042055 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00042055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71610 -0.03283 0.00000 -0.00212 -0.00207 2.71402 R2 2.62576 -0.00374 0.00000 0.00121 0.00130 2.62706 R3 2.82924 -0.00088 0.00000 0.00622 0.00622 2.83545 R4 2.62830 -0.00381 0.00000 0.00098 0.00094 2.62924 R5 2.82990 -0.02479 0.00000 0.00217 0.00217 2.83207 R6 2.65714 0.00280 0.00000 -0.00104 -0.00113 2.65601 R7 2.05799 -0.00019 0.00000 -0.00043 -0.00043 2.05756 R8 2.63118 0.00631 0.00000 -0.00267 -0.00272 2.62846 R9 2.05850 -0.00015 0.00000 0.00028 0.00028 2.05878 R10 2.65788 0.00271 0.00000 0.00001 0.00005 2.65793 R11 2.05849 -0.00008 0.00000 0.00064 0.00064 2.05913 R12 2.05781 -0.00010 0.00000 -0.00036 -0.00036 2.05745 R13 2.73030 -0.00426 0.00000 0.00323 0.00323 2.73353 R14 2.72009 -0.00277 0.00000 0.00082 0.00082 2.72091 R15 3.39393 -0.00338 0.00000 0.03465 0.03465 3.42858 R16 2.11838 -0.00016 0.00000 -0.01342 -0.01342 2.10496 R17 2.06517 0.00016 0.00000 0.00285 0.00285 2.06802 R18 2.07591 -0.00397 0.00000 0.01227 0.01227 2.08818 R19 2.10002 -0.00419 0.00000 -0.00125 -0.00125 2.09877 A1 2.08692 0.00947 0.00000 -0.00644 -0.00692 2.07999 A2 1.96570 -0.03940 0.00000 -0.00028 -0.00093 1.96477 A3 2.18379 0.02804 0.00000 -0.01069 -0.01125 2.17255 A4 2.08772 0.01002 0.00000 0.00903 0.00894 2.09666 A5 1.95643 -0.07193 0.00000 0.02188 0.02180 1.97823 A6 2.15211 0.06192 0.00000 -0.03838 -0.03834 2.11377 A7 2.08881 -0.01050 0.00000 -0.00117 -0.00143 2.08738 A8 2.10155 0.00516 0.00000 0.00182 0.00184 2.10339 A9 2.09222 0.00531 0.00000 0.00008 0.00010 2.09231 A10 2.09927 -0.00004 0.00000 -0.00150 -0.00170 2.09757 A11 2.08308 0.00029 0.00000 0.00075 0.00084 2.08392 A12 2.10004 -0.00035 0.00000 0.00098 0.00107 2.10111 A13 2.09985 -0.00032 0.00000 0.00473 0.00427 2.10412 A14 2.10029 -0.00009 0.00000 -0.00277 -0.00313 2.09716 A15 2.08291 0.00035 0.00000 -0.00275 -0.00312 2.07979 A16 2.09106 -0.00984 0.00000 0.00316 0.00307 2.09412 A17 2.10229 0.00491 0.00000 -0.00166 -0.00187 2.10042 A18 2.08975 0.00490 0.00000 -0.00106 -0.00128 2.08847 A19 2.07576 -0.00058 0.00000 0.00026 -0.00018 2.07557 A20 1.90283 0.00249 0.00000 -0.01094 -0.01122 1.89161 A21 1.97985 0.00247 0.00000 -0.02140 -0.02168 1.95818 A22 1.76931 -0.05665 0.00000 -0.00189 -0.00381 1.76550 A23 1.87525 0.01159 0.00000 0.04152 0.04103 1.91628 A24 2.05216 0.02000 0.00000 -0.03178 -0.03356 2.01861 A25 1.83673 -0.00431 0.00000 0.04942 0.04919 1.88592 A26 2.10361 0.03553 0.00000 -0.05005 -0.05129 2.05232 A27 1.80844 -0.00708 0.00000 0.01277 0.01394 1.82237 A28 1.99335 0.00441 0.00000 -0.04682 -0.04695 1.94641 A29 1.95587 0.00348 0.00000 -0.00124 -0.00136 1.95450 A30 1.79871 0.00118 0.00000 0.01471 0.01446 1.81318 D1 0.06867 0.00567 0.00000 -0.03351 -0.03348 0.03519 D2 2.78881 0.02027 0.00000 -0.06024 -0.06043 2.72838 D3 -2.76560 0.00691 0.00000 0.02376 0.02393 -2.74167 D4 -0.04545 0.02151 0.00000 -0.00297 -0.00302 -0.04847 D5 0.06861 0.00127 0.00000 -0.01227 -0.01236 0.05625 D6 -3.05841 0.00300 0.00000 -0.04730 -0.04735 -3.10576 D7 2.86182 -0.01327 0.00000 -0.07513 -0.07502 2.78680 D8 -0.26521 -0.01154 0.00000 -0.11015 -0.11000 -0.37521 D9 2.86066 -0.01097 0.00000 -0.14184 -0.14192 2.71874 D10 -1.38547 -0.00399 0.00000 -0.15557 -0.15544 -1.54091 D11 0.04656 -0.00477 0.00000 -0.08185 -0.08197 -0.03541 D12 2.08362 0.00221 0.00000 -0.09557 -0.09550 1.98812 D13 -0.15237 -0.00851 0.00000 0.04208 0.04215 -0.11022 D14 3.02687 -0.00752 0.00000 0.01972 0.01980 3.04667 D15 -2.82324 0.01049 0.00000 0.05506 0.05494 -2.76829 D16 0.35600 0.01147 0.00000 0.03271 0.03260 0.38860 D17 -0.57456 0.03202 0.00000 0.08387 0.08398 -0.49058 D18 1.34764 0.00797 0.00000 0.15107 0.15145 1.49908 D19 -2.90634 0.01960 0.00000 0.17873 0.17824 -2.72809 D20 2.12749 0.03088 0.00000 0.07010 0.07022 2.19771 D21 -2.23350 0.00683 0.00000 0.13731 0.13769 -2.09581 D22 -0.20429 0.01846 0.00000 0.16497 0.16448 -0.03981 D23 0.09993 0.00474 0.00000 -0.00545 -0.00545 0.09448 D24 -3.08437 0.00208 0.00000 0.00078 0.00083 -3.08354 D25 -3.07910 0.00376 0.00000 0.01682 0.01679 -3.06231 D26 0.01978 0.00109 0.00000 0.02306 0.02306 0.04284 D27 0.03846 0.00083 0.00000 -0.04146 -0.04140 -0.00294 D28 -3.12070 -0.00353 0.00000 -0.09429 -0.09421 3.06828 D29 -3.06000 0.00350 0.00000 -0.04775 -0.04773 -3.10774 D30 0.06402 -0.00086 0.00000 -0.10058 -0.10054 -0.03652 D31 -0.12255 -0.00380 0.00000 0.04961 0.04969 -0.07286 D32 3.00458 -0.00552 0.00000 0.08437 0.08443 3.08901 D33 3.03644 0.00052 0.00000 0.10192 0.10197 3.13841 D34 -0.11962 -0.00120 0.00000 0.13668 0.13672 0.01710 D35 2.76575 -0.00789 0.00000 -0.14019 -0.14065 2.62510 D36 0.81411 0.00211 0.00000 -0.20070 -0.20135 0.61276 D37 -1.21661 -0.00641 0.00000 -0.22671 -0.22592 -1.44254 D38 -1.16109 -0.00406 0.00000 -0.17002 -0.17026 -1.33135 D39 -3.11274 0.00594 0.00000 -0.23052 -0.23096 2.93949 D40 1.13973 -0.00258 0.00000 -0.25654 -0.25553 0.88420 Item Value Threshold Converged? Maximum Force 0.071933 0.000450 NO RMS Force 0.016325 0.000300 NO Maximum Displacement 0.408036 0.001800 NO RMS Displacement 0.098281 0.001200 NO Predicted change in Energy=-9.989640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798342 0.741975 -0.483131 2 6 0 0.749999 -0.692445 -0.535784 3 6 0 1.826986 -1.444813 -0.077692 4 6 0 3.011498 -0.796033 0.311470 5 6 0 3.068895 0.593271 0.346172 6 6 0 1.947743 1.364384 -0.009755 7 1 0 1.763264 -2.530816 -0.032337 8 1 0 3.871266 -1.390900 0.617832 9 1 0 3.963846 1.095204 0.712850 10 1 0 1.992795 2.449303 0.069713 11 16 0 -1.516165 0.058800 0.407653 12 8 0 -2.890650 0.091190 -0.041974 13 8 0 -1.247032 0.000565 1.820919 14 6 0 -0.644437 -1.240985 -0.510189 15 1 0 -1.057530 -1.269736 -1.544256 16 1 0 -0.742543 -2.269327 -0.148956 17 6 0 -0.566835 1.364599 -0.481427 18 1 0 -0.553348 2.369796 -0.022671 19 1 0 -0.942188 1.546376 -1.510770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436200 0.000000 3 C 2.450414 1.391332 0.000000 4 C 2.809790 2.417220 1.405501 0.000000 5 C 2.421832 2.794314 2.424001 1.390921 0.000000 6 C 1.390180 2.437590 2.812611 2.429436 1.406514 7 H 3.441722 2.158651 1.088816 2.164663 3.407030 8 H 3.899248 3.400144 2.160033 1.089461 2.157436 9 H 3.402287 3.883759 3.412156 2.155190 1.089645 10 H 2.155765 3.432455 3.900430 3.410044 2.163164 11 S 2.572385 2.567088 3.697711 4.608658 4.616516 12 O 3.771843 3.756628 4.961519 5.978916 5.993239 13 O 3.168894 3.165825 3.891456 4.587819 4.599283 14 C 2.452443 1.498667 2.517247 3.773457 4.229266 15 H 2.935511 2.148823 3.240662 4.497233 4.906312 16 H 3.399108 2.205419 2.699515 4.058992 4.792356 17 C 1.500456 2.443038 3.712974 4.254584 3.807676 18 H 2.165384 3.367390 4.496694 4.779357 4.051263 19 H 2.175442 2.970928 4.320792 4.943589 4.521663 6 7 8 9 10 6 C 0.000000 7 H 3.899631 0.000000 8 H 3.418390 2.483103 0.000000 9 H 2.158538 4.306493 2.489640 0.000000 10 H 1.088758 4.986449 4.310016 2.476338 0.000000 11 S 3.725244 4.201709 5.583029 5.585499 4.259285 12 O 5.003209 5.341715 6.953807 6.968637 5.424131 13 O 3.926571 4.347911 5.438802 5.438685 4.422614 14 C 3.709148 2.772910 4.656875 5.309414 4.572691 15 H 4.280765 3.439927 5.383524 5.991801 5.073522 16 H 4.523369 2.522111 4.758868 5.849177 5.458512 17 C 2.558432 4.561283 5.338341 4.693180 2.834085 18 H 2.695641 5.420588 5.842113 4.750854 2.549059 19 H 3.261575 5.111627 6.027261 5.405295 3.453597 11 12 13 14 15 11 S 0.000000 12 O 1.446520 0.000000 13 O 1.439842 2.485973 0.000000 14 C 1.814327 2.653184 2.708991 0.000000 15 H 2.405265 2.733002 3.601941 1.113897 0.000000 16 H 2.515647 3.193407 3.047512 1.094349 1.745067 17 C 1.843042 2.686039 2.761169 2.606899 2.882726 18 H 2.540255 3.264260 3.081116 3.644683 3.976884 19 H 2.494530 2.841026 3.685460 2.976441 2.818672 16 17 18 19 16 H 0.000000 17 C 3.653331 0.000000 18 H 4.644696 1.105015 0.000000 19 H 4.056351 1.110622 1.744608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660644 0.745556 -0.581126 2 6 0 0.655981 -0.689982 -0.624500 3 6 0 1.737172 -1.407378 -0.122330 4 6 0 2.887499 -0.721560 0.304092 5 6 0 2.903166 0.669027 0.330196 6 6 0 1.773627 1.404539 -0.071606 7 1 0 1.703475 -2.494460 -0.070979 8 1 0 3.752596 -1.288904 0.645637 9 1 0 3.769325 1.199418 0.724886 10 1 0 1.784203 2.490814 0.001122 11 16 0 -1.663637 0.000646 0.231271 12 8 0 -3.021366 -0.010284 -0.267601 13 8 0 -1.444084 -0.040335 1.653685 14 6 0 -0.721923 -1.279028 -0.644739 15 1 0 -1.096430 -1.326714 -1.692707 16 1 0 -0.803039 -2.307398 -0.279398 17 6 0 -0.721239 1.327845 -0.633154 18 1 0 -0.753559 2.336011 -0.181915 19 1 0 -1.064343 1.491729 -1.676659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3270092 0.7450021 0.6767621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0293770946 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.004308 0.004631 -0.004372 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.763759316136E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 -0.007963235 -0.011054455 0.014326071 2 6 -0.007007707 0.002251597 0.027479237 3 6 0.006419659 -0.000442786 -0.012032083 4 6 0.000063217 -0.001567911 -0.001917169 5 6 -0.000887407 0.002104130 0.000550363 6 6 0.003761200 0.002872002 -0.010954747 7 1 -0.000056146 0.000089290 0.000152917 8 1 -0.000158250 0.000247012 0.000690940 9 1 0.000476785 -0.000016793 -0.001033949 10 1 -0.000347648 0.000085948 0.001098594 11 16 0.005178813 0.002918346 -0.024639655 12 8 0.002312152 0.001574009 0.001660585 13 8 0.001512448 0.003063138 -0.002488125 14 6 -0.001827713 0.011714039 -0.010402785 15 1 -0.001090196 -0.003838808 0.001225587 16 1 0.000838810 0.000504424 0.003811270 17 6 0.004487134 -0.004727964 0.006288098 18 1 -0.003791972 -0.003538234 0.001439698 19 1 -0.001919943 -0.002236985 0.004745153 ------------------------------------------------------------------- Cartesian Forces: Max 0.027479237 RMS 0.006803492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042039546 RMS 0.010338963 Search for a saddle point. Step number 57 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00316 0.01078 0.01145 0.01416 0.01450 Eigenvalues --- 0.02065 0.02488 0.02698 0.03103 0.03279 Eigenvalues --- 0.04293 0.04931 0.05245 0.05664 0.08457 Eigenvalues --- 0.08661 0.08979 0.09837 0.10894 0.11091 Eigenvalues --- 0.11165 0.11673 0.13159 0.14491 0.15060 Eigenvalues --- 0.15760 0.16338 0.19264 0.21387 0.24816 Eigenvalues --- 0.25413 0.26181 0.26343 0.26475 0.26614 Eigenvalues --- 0.27548 0.28183 0.28596 0.35711 0.37248 Eigenvalues --- 0.41777 0.46623 0.48564 0.52279 0.52358 Eigenvalues --- 0.52967 0.53574 0.57042 0.68133 0.80536 Eigenvalues --- 7.32592 Eigenvectors required to have negative eigenvalues: D22 D21 D20 D8 D37 1 -0.35934 -0.34736 -0.27772 -0.23548 0.23198 D40 D12 D11 D7 D16 1 0.22446 0.21527 0.20982 -0.20365 0.19863 RFO step: Lambda0=2.310623718D-02 Lambda=-1.26004472D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13819207 RMS(Int)= 0.03439853 Iteration 2 RMS(Cart)= 0.03909677 RMS(Int)= 0.00208273 Iteration 3 RMS(Cart)= 0.00170314 RMS(Int)= 0.00158000 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00158000 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71402 -0.01993 0.00000 0.02180 0.02262 2.73665 R2 2.62706 -0.00166 0.00000 0.00063 0.00133 2.62839 R3 2.83545 -0.00323 0.00000 0.00129 0.00129 2.83674 R4 2.62924 0.00044 0.00000 0.00199 0.00213 2.63137 R5 2.83207 -0.01280 0.00000 0.00542 0.00542 2.83749 R6 2.65601 0.00205 0.00000 -0.00286 -0.00359 2.65243 R7 2.05756 -0.00008 0.00000 0.00342 0.00342 2.06099 R8 2.62846 0.00387 0.00000 -0.00208 -0.00291 2.62555 R9 2.05878 -0.00007 0.00000 0.00056 0.00056 2.05934 R10 2.65793 -0.00074 0.00000 -0.00124 -0.00136 2.65656 R11 2.05913 0.00004 0.00000 -0.00089 -0.00089 2.05824 R12 2.05745 0.00015 0.00000 0.00058 0.00058 2.05803 R13 2.73353 -0.00268 0.00000 -0.00733 -0.00733 2.72620 R14 2.72091 -0.00228 0.00000 0.00235 0.00235 2.72325 R15 3.42858 -0.01180 0.00000 0.02690 0.02690 3.45548 R16 2.10496 -0.00063 0.00000 0.01677 0.01677 2.12173 R17 2.06802 0.00071 0.00000 -0.01892 -0.01892 2.04910 R18 2.08818 -0.00267 0.00000 0.00238 0.00238 2.09055 R19 2.09877 -0.00412 0.00000 -0.00609 -0.00609 2.09268 A1 2.07999 0.00986 0.00000 0.01959 0.01625 2.09624 A2 1.96477 -0.02059 0.00000 -0.01073 -0.01679 1.94797 A3 2.17255 0.00981 0.00000 -0.06546 -0.06870 2.10384 A4 2.09666 -0.00021 0.00000 -0.03838 -0.03683 2.05983 A5 1.97823 -0.04000 0.00000 -0.02855 -0.02952 1.94871 A6 2.11377 0.04204 0.00000 0.03630 0.03328 2.14705 A7 2.08738 -0.00330 0.00000 0.02566 0.02584 2.11322 A8 2.10339 0.00164 0.00000 -0.01658 -0.01722 2.08617 A9 2.09231 0.00163 0.00000 -0.00975 -0.01033 2.08198 A10 2.09757 0.00051 0.00000 0.00329 0.00265 2.10023 A11 2.08392 0.00003 0.00000 -0.00327 -0.00297 2.08096 A12 2.10111 -0.00056 0.00000 -0.00022 0.00009 2.10120 A13 2.10412 -0.00172 0.00000 -0.00966 -0.01000 2.09413 A14 2.09716 0.00065 0.00000 0.00271 0.00240 2.09956 A15 2.07979 0.00094 0.00000 0.00413 0.00384 2.08364 A16 2.09412 -0.00564 0.00000 0.00370 0.00477 2.09890 A17 2.10042 0.00282 0.00000 -0.00231 -0.00348 2.09694 A18 2.08847 0.00286 0.00000 -0.00236 -0.00359 2.08487 A19 2.07557 -0.00127 0.00000 -0.00102 -0.00128 2.07430 A20 1.89161 0.00409 0.00000 0.00406 0.00389 1.89550 A21 1.95818 0.00237 0.00000 0.02275 0.02259 1.98077 A22 1.76550 -0.02721 0.00000 -0.01030 -0.01529 1.75021 A23 1.91628 0.00946 0.00000 -0.04187 -0.04371 1.87257 A24 2.01861 0.00633 0.00000 0.07642 0.07258 2.09119 A25 1.88592 -0.00893 0.00000 -0.08601 -0.08669 1.79923 A26 2.05232 0.02322 0.00000 0.08182 0.07849 2.13081 A27 1.82237 -0.00328 0.00000 -0.03609 -0.03282 1.78956 A28 1.94641 0.00634 0.00000 -0.00262 -0.00276 1.94364 A29 1.95450 0.00505 0.00000 0.03586 0.03572 1.99022 A30 1.81318 -0.00060 0.00000 0.00661 0.00635 1.81952 D1 0.03519 0.00513 0.00000 0.02467 0.02334 0.05853 D2 2.72838 0.01980 0.00000 -0.03340 -0.03289 2.69549 D3 -2.74167 0.00573 0.00000 0.18931 0.19117 -2.55049 D4 -0.04847 0.02040 0.00000 0.13124 0.13494 0.08647 D5 0.05625 -0.00080 0.00000 -0.05915 -0.05866 -0.00240 D6 -3.10576 0.00137 0.00000 -0.11406 -0.11426 3.06316 D7 2.78680 -0.00816 0.00000 -0.22944 -0.22771 2.55909 D8 -0.37521 -0.00598 0.00000 -0.28435 -0.28331 -0.65852 D9 2.71874 -0.00414 0.00000 0.00626 0.00885 2.72759 D10 -1.54091 0.00238 0.00000 0.03562 0.03841 -1.50250 D11 -0.03541 -0.00299 0.00000 0.15940 0.15661 0.12120 D12 1.98812 0.00353 0.00000 0.18876 0.18617 2.17430 D13 -0.11022 -0.00592 0.00000 0.01012 0.01100 -0.09922 D14 3.04667 -0.00352 0.00000 0.06073 0.06079 3.10746 D15 -2.76829 0.00046 0.00000 0.09148 0.09307 -2.67522 D16 0.38860 0.00286 0.00000 0.14209 0.14285 0.53146 D17 -0.49058 0.02546 0.00000 -0.14584 -0.14543 -0.63601 D18 1.49908 0.00584 0.00000 -0.26352 -0.26223 1.23686 D19 -2.72809 0.01272 0.00000 -0.29035 -0.29144 -3.01953 D20 2.19771 0.02790 0.00000 -0.22617 -0.22617 1.97154 D21 -2.09581 0.00828 0.00000 -0.34384 -0.34296 -2.43878 D22 -0.03981 0.01515 0.00000 -0.37068 -0.37217 -0.41198 D23 0.09448 0.00256 0.00000 -0.00994 -0.00993 0.08455 D24 -3.08354 0.00182 0.00000 -0.01592 -0.01631 -3.09985 D25 -3.06231 0.00018 0.00000 -0.06029 -0.05966 -3.12198 D26 0.04284 -0.00056 0.00000 -0.06627 -0.06604 -0.02319 D27 -0.00294 0.00157 0.00000 -0.02185 -0.02252 -0.02546 D28 3.06828 -0.00056 0.00000 -0.06872 -0.06903 2.99924 D29 -3.10774 0.00231 0.00000 -0.01575 -0.01600 -3.12374 D30 -0.03652 0.00018 0.00000 -0.06262 -0.06252 -0.09904 D31 -0.07286 -0.00222 0.00000 0.05848 0.05832 -0.01454 D32 3.08901 -0.00438 0.00000 0.11301 0.11354 -3.08063 D33 3.13841 -0.00011 0.00000 0.10493 0.10447 -3.04030 D34 0.01710 -0.00226 0.00000 0.15946 0.15969 0.17679 D35 2.62510 -0.00281 0.00000 0.17734 0.17732 2.80242 D36 0.61276 0.00230 0.00000 0.26075 0.25885 0.87161 D37 -1.44254 -0.00157 0.00000 0.32053 0.32227 -1.12026 D38 -1.33135 0.00101 0.00000 0.19863 0.19872 -1.13263 D39 2.93949 0.00613 0.00000 0.28203 0.28026 -3.06344 D40 0.88420 0.00226 0.00000 0.34181 0.34367 1.22787 Item Value Threshold Converged? Maximum Force 0.042040 0.000450 NO RMS Force 0.010339 0.000300 NO Maximum Displacement 0.633153 0.001800 NO RMS Displacement 0.167350 0.001200 NO Predicted change in Energy= 1.758770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824319 0.707234 -0.618036 2 6 0 0.760551 -0.739532 -0.617550 3 6 0 1.813720 -1.440531 -0.035841 4 6 0 2.959128 -0.774539 0.427405 5 6 0 3.021174 0.613272 0.404865 6 6 0 1.945579 1.356328 -0.112064 7 1 0 1.775941 -2.529672 0.006770 8 1 0 3.782009 -1.356509 0.841824 9 1 0 3.849406 1.134085 0.883492 10 1 0 2.026433 2.440357 -0.178440 11 16 0 -1.427818 0.028779 0.477410 12 8 0 -2.853979 0.010760 0.260715 13 8 0 -0.929672 0.009721 1.829523 14 6 0 -0.657976 -1.231584 -0.600769 15 1 0 -1.100414 -1.008775 -1.608349 16 1 0 -0.859982 -2.290523 -0.484006 17 6 0 -0.538862 1.320767 -0.481174 18 1 0 -0.480154 2.344656 -0.066390 19 1 0 -1.075497 1.446115 -1.441718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448171 0.000000 3 C 2.435315 1.392461 0.000000 4 C 2.801072 2.434522 1.403604 0.000000 5 C 2.425145 2.825921 2.422866 1.389380 0.000000 6 C 1.390883 2.460170 2.801003 2.420517 1.405792 7 H 3.431257 2.150673 1.090628 2.158091 3.403995 8 H 3.890778 3.411691 2.156738 1.089755 2.156349 9 H 3.404106 3.912108 3.408495 2.154868 1.089173 10 H 2.154539 3.450648 3.889328 3.401841 2.160554 11 S 2.594691 2.564799 3.595812 4.460169 4.487808 12 O 3.845408 3.794617 4.897102 5.868278 5.907726 13 O 3.090883 3.066985 3.620637 4.207584 4.243007 14 C 2.440596 1.501538 2.544028 3.788069 4.236855 15 H 2.762245 2.125409 3.339366 4.547421 4.865342 16 H 3.441130 2.247117 2.841130 4.208857 4.928031 17 C 1.501138 2.439653 3.654823 4.177529 3.736237 18 H 2.164975 3.369769 4.426108 4.669247 3.934345 19 H 2.198567 2.971090 4.319351 4.970223 4.570143 6 7 8 9 10 6 C 0.000000 7 H 3.891516 0.000000 8 H 3.412017 2.469400 0.000000 9 H 2.159880 4.300118 2.491854 0.000000 10 H 1.089065 4.979783 4.305714 2.481386 0.000000 11 S 3.672829 4.126892 5.403157 5.407004 4.263531 12 O 4.998528 5.287196 6.800253 6.825327 5.469390 13 O 3.721583 4.134161 5.004205 4.999876 4.321859 14 C 3.703325 2.824551 4.670133 5.302444 4.568103 15 H 4.136502 3.632514 5.473784 5.941534 4.870146 16 H 4.616171 2.691866 4.917142 5.981331 5.550314 17 C 2.511962 4.519102 5.252433 4.599354 2.815292 18 H 2.619744 5.371628 5.717474 4.594872 2.510915 19 H 3.301960 5.102519 6.055132 5.455147 3.493760 11 12 13 14 15 11 S 0.000000 12 O 1.442643 0.000000 13 O 1.441084 2.482764 0.000000 14 C 1.828562 2.666084 2.742440 0.000000 15 H 2.352466 2.758232 3.589631 1.122770 0.000000 16 H 2.574086 3.134731 3.263188 1.084339 1.721869 17 C 1.838032 2.761574 2.685311 2.557927 2.648137 18 H 2.560678 3.345014 3.041131 3.620314 3.742707 19 H 2.411643 2.849829 3.575684 2.837532 2.460664 16 17 18 19 16 H 0.000000 17 C 3.625540 0.000000 18 H 4.669428 1.106273 0.000000 19 H 3.863433 1.107400 1.747380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671873 0.721557 -0.728354 2 6 0 0.625238 -0.725844 -0.735871 3 6 0 1.659915 -1.416916 -0.110722 4 6 0 2.775818 -0.739540 0.405055 5 6 0 2.822403 0.648980 0.390253 6 6 0 1.761967 1.381578 -0.171020 7 1 0 1.633160 -2.506588 -0.073726 8 1 0 3.586425 -1.313587 0.853332 9 1 0 3.622497 1.177431 0.906864 10 1 0 1.832862 2.466738 -0.229873 11 16 0 -1.618242 0.012441 0.264094 12 8 0 -3.033139 -0.021290 -0.015453 13 8 0 -1.180061 -0.006364 1.636817 14 6 0 -0.786737 -1.234440 -0.783535 15 1 0 -1.186880 -1.012664 -1.808871 16 1 0 -0.981178 -2.296129 -0.679607 17 6 0 -0.703171 1.318613 -0.649646 18 1 0 -0.674922 2.341405 -0.229006 19 1 0 -1.198337 1.441644 -1.632503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2719758 0.7726927 0.7103625 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6473864234 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000216 -0.010758 0.005882 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.583149916679E-01 A.U. after 18 cycles NFock= 17 Conv=0.23D-08 -V/T= 0.9983 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 -0.014644911 -0.017178029 0.025920970 2 6 -0.007797373 0.013934678 0.032300213 3 6 0.005650243 -0.008690337 -0.018816424 4 6 0.000002918 -0.002880248 -0.001096485 5 6 -0.002958272 0.003287477 0.000382687 6 6 0.010811378 0.002463663 -0.015063487 7 1 -0.001134686 0.000053769 0.002535628 8 1 -0.000385697 0.000210759 0.000996736 9 1 0.001917733 0.000204951 -0.003279215 10 1 -0.002315339 0.000623925 0.004822595 11 16 0.019455334 -0.003669113 -0.008439593 12 8 0.002041592 0.004796251 -0.003295411 13 8 -0.003333416 -0.000871312 -0.001519701 14 6 -0.001291335 0.020112892 -0.018479342 15 1 -0.000778931 -0.008913689 -0.000730496 16 1 0.003716967 -0.001457113 0.009576845 17 6 -0.008175256 0.000092229 -0.008555773 18 1 -0.003693705 -0.005110894 0.003143670 19 1 0.002912757 0.002990141 -0.000403415 ------------------------------------------------------------------- Cartesian Forces: Max 0.032300213 RMS 0.009395141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035489423 RMS 0.008682307 Search for a saddle point. Step number 58 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00434 0.01066 0.01140 0.01428 0.01475 Eigenvalues --- 0.02101 0.02472 0.02692 0.03102 0.03278 Eigenvalues --- 0.04216 0.04830 0.05211 0.05646 0.08442 Eigenvalues --- 0.08636 0.08945 0.09660 0.10860 0.11066 Eigenvalues --- 0.11137 0.11562 0.13126 0.14354 0.14853 Eigenvalues --- 0.15706 0.16353 0.19034 0.21256 0.24809 Eigenvalues --- 0.25418 0.26175 0.26319 0.26470 0.26606 Eigenvalues --- 0.27532 0.28185 0.28577 0.35366 0.37151 Eigenvalues --- 0.41682 0.46588 0.48551 0.52248 0.52293 Eigenvalues --- 0.52890 0.53528 0.56759 0.68005 0.79356 Eigenvalues --- 7.18503 Eigenvectors required to have negative eigenvalues: D22 D40 D37 D21 D39 1 -0.37937 0.36947 0.35896 -0.28865 0.26938 D36 D19 D20 D16 D18 1 0.25887 -0.25272 -0.20567 0.17568 -0.16200 RFO step: Lambda0=2.238244399D-02 Lambda=-1.51557210D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.11625237 RMS(Int)= 0.04029475 Iteration 2 RMS(Cart)= 0.03577232 RMS(Int)= 0.00352663 Iteration 3 RMS(Cart)= 0.00299177 RMS(Int)= 0.00314460 Iteration 4 RMS(Cart)= 0.00000849 RMS(Int)= 0.00314460 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00314460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73665 -0.01885 0.00000 -0.01304 -0.01258 2.72406 R2 2.62839 0.00249 0.00000 0.01273 0.01301 2.64140 R3 2.83674 0.00677 0.00000 0.00319 0.00319 2.83993 R4 2.63137 -0.00160 0.00000 -0.00136 -0.00112 2.63025 R5 2.83749 -0.02225 0.00000 -0.02412 -0.02412 2.81337 R6 2.65243 0.00026 0.00000 -0.00156 -0.00185 2.65058 R7 2.06099 0.00008 0.00000 -0.00226 -0.00226 2.05873 R8 2.62555 0.00553 0.00000 0.01337 0.01287 2.63842 R9 2.05934 -0.00002 0.00000 -0.00136 -0.00136 2.05798 R10 2.65656 -0.00002 0.00000 -0.00984 -0.01006 2.64651 R11 2.05824 0.00012 0.00000 0.00093 0.00093 2.05917 R12 2.05803 0.00016 0.00000 0.00224 0.00224 2.06028 R13 2.72620 -0.00158 0.00000 -0.00364 -0.00364 2.72256 R14 2.72325 -0.00257 0.00000 0.00268 0.00268 2.72593 R15 3.45548 -0.01529 0.00000 -0.06053 -0.06053 3.39495 R16 2.12173 -0.00081 0.00000 0.03314 0.03314 2.15487 R17 2.04910 0.00176 0.00000 -0.00301 -0.00301 2.04609 R18 2.09055 -0.00375 0.00000 -0.01137 -0.01137 2.07918 R19 2.09268 -0.00072 0.00000 0.00403 0.00403 2.09672 A1 2.09624 -0.00055 0.00000 -0.03368 -0.03846 2.05779 A2 1.94797 -0.01246 0.00000 0.05038 0.04535 1.99333 A3 2.10384 0.01588 0.00000 0.06649 0.06283 2.16667 A4 2.05983 0.01061 0.00000 0.04110 0.04153 2.10136 A5 1.94871 -0.03549 0.00000 -0.07161 -0.07188 1.87683 A6 2.14705 0.02673 0.00000 0.01681 0.01630 2.16335 A7 2.11322 -0.00693 0.00000 -0.02313 -0.02421 2.08902 A8 2.08617 0.00351 0.00000 0.00741 0.00614 2.09231 A9 2.08198 0.00344 0.00000 0.01053 0.00911 2.09109 A10 2.10023 -0.00113 0.00000 -0.00373 -0.00441 2.09582 A11 2.08096 0.00078 0.00000 0.00601 0.00613 2.08709 A12 2.10120 0.00031 0.00000 -0.00341 -0.00323 2.09797 A13 2.09413 0.00088 0.00000 0.00855 0.00811 2.10223 A14 2.09956 -0.00041 0.00000 -0.00314 -0.00284 2.09671 A15 2.08364 -0.00049 0.00000 -0.00478 -0.00458 2.07906 A16 2.09890 -0.00316 0.00000 0.00843 0.00827 2.10717 A17 2.09694 0.00148 0.00000 -0.00468 -0.00541 2.09153 A18 2.08487 0.00173 0.00000 0.00028 -0.00048 2.08440 A19 2.07430 -0.00074 0.00000 0.01174 0.01151 2.08581 A20 1.89550 0.00241 0.00000 -0.01198 -0.01214 1.88336 A21 1.98077 0.00229 0.00000 0.02988 0.02973 2.01050 A22 1.75021 -0.03330 0.00000 -0.00086 -0.01538 1.73483 A23 1.87257 0.00606 0.00000 -0.11873 -0.11648 1.75609 A24 2.09119 0.01186 0.00000 0.13893 0.12812 2.21931 A25 1.79923 0.00319 0.00000 -0.04905 -0.05022 1.74901 A26 2.13081 0.01707 0.00000 0.08219 0.06740 2.19821 A27 1.78956 -0.00420 0.00000 -0.10981 -0.10135 1.68821 A28 1.94364 0.00623 0.00000 0.03260 0.03271 1.97635 A29 1.99022 -0.00298 0.00000 -0.02434 -0.02423 1.96599 A30 1.81952 -0.00059 0.00000 -0.00928 -0.00907 1.81045 D1 0.05853 0.00300 0.00000 0.12540 0.12439 0.18292 D2 2.69549 0.01388 0.00000 0.10401 0.10222 2.79770 D3 -2.55049 -0.00692 0.00000 -0.04681 -0.04390 -2.59439 D4 0.08647 0.00396 0.00000 -0.06821 -0.06608 0.02039 D5 -0.00240 0.00033 0.00000 -0.11859 -0.11626 -0.11866 D6 3.06316 0.00116 0.00000 -0.05691 -0.05494 3.00823 D7 2.55909 0.00198 0.00000 0.06025 0.06038 2.61947 D8 -0.65852 0.00281 0.00000 0.12194 0.12170 -0.53682 D9 2.72759 -0.00305 0.00000 0.09849 0.10184 2.82943 D10 -1.50250 -0.00141 0.00000 0.09321 0.09640 -1.40610 D11 0.12120 -0.00729 0.00000 -0.03993 -0.04312 0.07808 D12 2.17430 -0.00565 0.00000 -0.04521 -0.04856 2.12574 D13 -0.09922 -0.00399 0.00000 -0.05370 -0.05425 -0.15347 D14 3.10746 -0.00449 0.00000 0.03907 0.03808 -3.13764 D15 -2.67522 0.00348 0.00000 -0.00413 -0.00363 -2.67885 D16 0.53146 0.00298 0.00000 0.08864 0.08870 0.62016 D17 -0.63601 0.01006 0.00000 -0.05130 -0.04913 -0.68513 D18 1.23686 0.00253 0.00000 -0.13897 -0.13569 1.10117 D19 -3.01953 0.00926 0.00000 -0.28979 -0.29579 2.96787 D20 1.97154 0.01477 0.00000 -0.06774 -0.06520 1.90635 D21 -2.43878 0.00723 0.00000 -0.15540 -0.15176 -2.59054 D22 -0.41198 0.01396 0.00000 -0.30623 -0.31186 -0.72384 D23 0.08455 0.00169 0.00000 -0.02574 -0.02660 0.05795 D24 -3.09985 0.00060 0.00000 -0.05612 -0.05657 3.12677 D25 -3.12198 0.00218 0.00000 -0.11840 -0.11898 3.04223 D26 -0.02319 0.00110 0.00000 -0.14878 -0.14894 -0.17213 D27 -0.02546 0.00084 0.00000 0.03188 0.03178 0.00632 D28 2.99924 0.00062 0.00000 0.03783 0.03849 3.03773 D29 -3.12374 0.00192 0.00000 0.06238 0.06170 -3.06204 D30 -0.09904 0.00170 0.00000 0.06833 0.06841 -0.03063 D31 -0.01454 -0.00206 0.00000 0.04045 0.04150 0.02696 D32 -3.08063 -0.00288 0.00000 -0.02059 -0.01935 -3.09998 D33 -3.04030 -0.00186 0.00000 0.03446 0.03475 -3.00555 D34 0.17679 -0.00267 0.00000 -0.02658 -0.02610 0.15069 D35 2.80242 -0.00529 0.00000 0.14741 0.14770 2.95012 D36 0.87161 -0.00209 0.00000 0.28787 0.28634 1.15795 D37 -1.12026 -0.00831 0.00000 0.42499 0.42607 -0.69419 D38 -1.13263 -0.00202 0.00000 0.17963 0.18002 -0.95261 D39 -3.06344 0.00118 0.00000 0.32009 0.31867 -2.74477 D40 1.22787 -0.00504 0.00000 0.45721 0.45840 1.68627 Item Value Threshold Converged? Maximum Force 0.035489 0.000450 NO RMS Force 0.008682 0.000300 NO Maximum Displacement 0.531485 0.001800 NO RMS Displacement 0.126460 0.001200 NO Predicted change in Energy= 1.059777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770832 0.686514 -0.556195 2 6 0 0.770474 -0.754800 -0.580045 3 6 0 1.803970 -1.469375 0.018757 4 6 0 2.939477 -0.790232 0.484324 5 6 0 3.001342 0.602607 0.410004 6 6 0 1.931123 1.333226 -0.121169 7 1 0 1.797110 -2.558471 -0.007491 8 1 0 3.740882 -1.349382 0.965053 9 1 0 3.838164 1.137687 0.858104 10 1 0 2.012820 2.416990 -0.207372 11 16 0 -1.349642 -0.000958 0.539924 12 8 0 -2.784711 -0.103343 0.464066 13 8 0 -0.709562 0.068859 1.830750 14 6 0 -0.649202 -1.202770 -0.596985 15 1 0 -0.995528 -0.765811 -1.591683 16 1 0 -1.015963 -2.207513 -0.765256 17 6 0 -0.599543 1.302723 -0.527248 18 1 0 -0.596393 2.352974 -0.199334 19 1 0 -1.071746 1.341484 -1.530536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441511 0.000000 3 C 2.458821 1.391868 0.000000 4 C 2.822495 2.416343 1.402627 0.000000 5 C 2.432232 2.792763 2.424847 1.396192 0.000000 6 C 1.397769 2.432597 2.808972 2.427442 1.400470 7 H 3.447353 2.152912 1.089434 2.161840 3.408356 8 H 3.908997 3.400615 2.159051 1.089036 2.159921 9 H 3.407686 3.880786 3.411630 2.159681 1.089667 10 H 2.158415 3.426742 3.898536 3.409312 2.156458 11 S 2.484050 2.513464 3.517547 4.361489 4.394569 12 O 3.782419 3.762168 4.808362 5.765289 5.829211 13 O 2.875859 2.946329 3.459382 3.983263 4.009266 14 C 2.363801 1.488772 2.543279 3.770681 4.195222 15 H 2.510281 2.035263 3.305406 4.449119 4.674857 16 H 3.407599 2.309986 3.018534 4.383565 5.041503 17 C 1.502824 2.472476 3.709384 4.234195 3.786156 18 H 2.184890 3.416362 4.518812 4.780116 4.047069 19 H 2.184817 2.948155 4.309407 4.969285 4.571836 6 7 8 9 10 6 C 0.000000 7 H 3.895663 0.000000 8 H 3.413428 2.487165 0.000000 9 H 2.152676 4.310074 2.491267 0.000000 10 H 1.090251 4.984144 4.306545 2.470574 0.000000 11 S 3.602848 4.091770 5.283221 5.320817 4.208453 12 O 4.964406 5.219493 6.662355 6.749659 5.460697 13 O 3.518782 4.070061 4.750504 4.771818 4.132677 14 C 3.649076 2.858298 4.662006 5.266068 4.510080 15 H 3.890200 3.677243 5.413966 5.743634 4.593114 16 H 4.651559 2.934410 5.133998 6.114590 5.556148 17 C 2.563221 4.574157 5.300935 4.651847 2.858033 18 H 2.726597 5.466987 5.820240 4.718092 2.610010 19 H 3.317169 5.075397 6.052282 5.463914 3.524489 11 12 13 14 15 11 S 0.000000 12 O 1.440715 0.000000 13 O 1.442501 2.490727 0.000000 14 C 1.796532 2.625828 2.741273 0.000000 15 H 2.292192 2.804665 3.534331 1.140306 0.000000 16 H 2.585289 3.011185 3.466265 1.082745 1.661897 17 C 1.844204 2.781130 2.663584 2.506955 2.359801 18 H 2.579706 3.355940 3.057978 3.578300 3.438716 19 H 2.483180 3.000036 3.612339 2.742862 2.109560 16 17 18 19 16 H 0.000000 17 C 3.542853 0.000000 18 H 4.614580 1.100257 0.000000 19 H 3.630998 1.109534 1.738153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593994 0.730480 -0.687163 2 6 0 0.607120 -0.709517 -0.751896 3 6 0 1.617829 -1.433489 -0.126094 4 6 0 2.724646 -0.759786 0.410976 5 6 0 2.777928 0.635027 0.379175 6 6 0 1.727262 1.372826 -0.180354 7 1 0 1.621547 -2.521402 -0.183529 8 1 0 3.507664 -1.326691 0.912473 9 1 0 3.588440 1.163064 0.880794 10 1 0 1.803560 2.459183 -0.231867 11 16 0 -1.569056 -0.003591 0.288982 12 8 0 -2.998130 -0.114167 0.143446 13 8 0 -0.990158 0.033735 1.609699 14 6 0 -0.806342 -1.167108 -0.847691 15 1 0 -1.109899 -0.704262 -1.844649 16 1 0 -1.156262 -2.169234 -1.061318 17 6 0 -0.781490 1.335639 -0.704644 18 1 0 -0.802572 2.376025 -0.347268 19 1 0 -1.206966 1.399796 -1.727346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2674952 0.7999300 0.7378709 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 347.6691635101 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.006179 -0.009718 -0.001508 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.422578820954E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9988 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 0.013476954 -0.003192658 0.011279587 2 6 -0.009654360 0.006368483 0.036932947 3 6 0.013066995 -0.004466399 -0.023612083 4 6 -0.001536657 0.001064024 0.001489838 5 6 -0.001436029 -0.001871188 0.001809136 6 6 -0.001415906 0.005925407 -0.011118763 7 1 -0.003115624 -0.000148022 0.005574754 8 1 0.000514780 -0.000005602 -0.000899813 9 1 0.001894471 -0.000397970 -0.003085760 10 1 -0.001864093 0.000221145 0.003754047 11 16 0.001690449 0.002722366 -0.002171421 12 8 -0.000453995 0.005778211 -0.001719301 13 8 -0.005762123 -0.002305149 -0.000209808 14 6 -0.007728502 0.017877405 -0.034761644 15 1 -0.007949310 -0.014435501 -0.005924490 16 1 0.008638285 -0.006592008 0.016778150 17 6 0.004079052 -0.003913900 -0.002797101 18 1 -0.002206108 -0.004160286 0.004768245 19 1 -0.000238278 0.001531643 0.003913481 ------------------------------------------------------------------- Cartesian Forces: Max 0.036932947 RMS 0.009642381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017568825 RMS 0.006105184 Search for a saddle point. Step number 59 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00460 0.00983 0.01152 0.01444 0.01536 Eigenvalues --- 0.02354 0.02465 0.02705 0.03103 0.03274 Eigenvalues --- 0.04082 0.04926 0.05203 0.05793 0.08422 Eigenvalues --- 0.08539 0.08933 0.09454 0.10847 0.11042 Eigenvalues --- 0.11087 0.11712 0.13155 0.14458 0.15043 Eigenvalues --- 0.15694 0.16348 0.19015 0.21492 0.24801 Eigenvalues --- 0.25477 0.26171 0.26331 0.26475 0.26604 Eigenvalues --- 0.27529 0.28185 0.28564 0.35665 0.37065 Eigenvalues --- 0.41603 0.46755 0.48535 0.52253 0.52293 Eigenvalues --- 0.52864 0.53531 0.56745 0.68059 0.79336 Eigenvalues --- 7.10775 Eigenvectors required to have negative eigenvalues: D40 D37 D19 D22 D39 1 0.40713 0.37100 -0.34309 -0.33677 0.25043 D36 D38 D18 D21 D35 1 0.21431 0.19949 -0.19563 -0.18930 0.16337 RFO step: Lambda0=1.996033775D-02 Lambda=-2.42800981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.16748904 RMS(Int)= 0.04156838 Iteration 2 RMS(Cart)= 0.07393943 RMS(Int)= 0.00375742 Iteration 3 RMS(Cart)= 0.00360942 RMS(Int)= 0.00310362 Iteration 4 RMS(Cart)= 0.00000655 RMS(Int)= 0.00310362 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00310362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72406 -0.00498 0.00000 0.01153 0.01317 2.73723 R2 2.64140 -0.00440 0.00000 -0.02967 -0.02962 2.61178 R3 2.83993 -0.00406 0.00000 0.02255 0.02255 2.86247 R4 2.63025 0.00239 0.00000 -0.01050 -0.00919 2.62106 R5 2.81337 0.01043 0.00000 0.00872 0.00872 2.82209 R6 2.65058 0.00094 0.00000 0.00846 0.00829 2.65887 R7 2.05873 0.00003 0.00000 0.00019 0.00019 2.05892 R8 2.63842 -0.00050 0.00000 -0.00710 -0.00853 2.62989 R9 2.05798 -0.00002 0.00000 0.00100 0.00100 2.05898 R10 2.64651 -0.00053 0.00000 0.01710 0.01566 2.66216 R11 2.05917 -0.00001 0.00000 -0.00104 -0.00104 2.05813 R12 2.06028 -0.00022 0.00000 -0.00486 -0.00486 2.05541 R13 2.72256 0.00013 0.00000 -0.00735 -0.00735 2.71521 R14 2.72593 -0.00286 0.00000 -0.00075 -0.00075 2.72518 R15 3.39495 0.00331 0.00000 -0.02466 -0.02466 3.37030 R16 2.15487 0.00205 0.00000 0.02863 0.02863 2.18349 R17 2.04609 0.00058 0.00000 0.00098 0.00098 2.04707 R18 2.07918 -0.00256 0.00000 -0.00900 -0.00900 2.07019 R19 2.09672 -0.00338 0.00000 -0.01676 -0.01676 2.07996 A1 2.05779 0.01214 0.00000 0.05355 0.05556 2.11334 A2 1.99333 -0.01465 0.00000 -0.06330 -0.06378 1.92955 A3 2.16667 0.00164 0.00000 0.01937 0.01768 2.18435 A4 2.10136 -0.00914 0.00000 -0.04310 -0.05018 2.05118 A5 1.87683 -0.00439 0.00000 0.00620 -0.00425 1.87259 A6 2.16335 0.01757 0.00000 0.14562 0.14090 2.30425 A7 2.08902 0.00148 0.00000 0.00145 0.00231 2.09132 A8 2.09231 -0.00080 0.00000 -0.00027 -0.00153 2.09078 A9 2.09109 -0.00056 0.00000 0.00692 0.00568 2.09677 A10 2.09582 0.00187 0.00000 0.01484 0.01329 2.10911 A11 2.08709 -0.00073 0.00000 -0.00981 -0.00908 2.07801 A12 2.09797 -0.00111 0.00000 -0.00650 -0.00592 2.09205 A13 2.10223 -0.00116 0.00000 -0.00125 -0.00501 2.09722 A14 2.09671 0.00003 0.00000 0.00375 0.00467 2.10138 A15 2.07906 0.00107 0.00000 0.00370 0.00463 2.08369 A16 2.10717 -0.00519 0.00000 -0.03838 -0.04029 2.06688 A17 2.09153 0.00234 0.00000 0.02615 0.02659 2.11812 A18 2.08440 0.00287 0.00000 0.01287 0.01319 2.09759 A19 2.08581 -0.00411 0.00000 -0.01611 -0.01862 2.06719 A20 1.88336 0.00547 0.00000 0.05853 0.05661 1.93997 A21 2.01050 0.00268 0.00000 0.03230 0.03045 2.04095 A22 1.73483 0.00698 0.00000 0.02322 0.01508 1.74991 A23 1.75609 0.00683 0.00000 0.00291 0.00393 1.76003 A24 2.21931 -0.00988 0.00000 0.03977 0.03147 2.25078 A25 1.74901 -0.00435 0.00000 -0.01968 -0.01842 1.73059 A26 2.19821 0.00275 0.00000 0.04848 0.04049 2.23870 A27 1.68821 -0.00156 0.00000 -0.16361 -0.16128 1.52693 A28 1.97635 0.00306 0.00000 -0.01052 -0.01055 1.96580 A29 1.96599 0.00493 0.00000 0.01921 0.01919 1.98518 A30 1.81045 -0.00023 0.00000 0.01725 0.01720 1.82765 D1 0.18292 0.00003 0.00000 0.11221 0.11675 0.29968 D2 2.79770 0.01281 0.00000 0.34437 0.33517 3.13287 D3 -2.59439 0.00218 0.00000 0.08316 0.08837 -2.50602 D4 0.02039 0.01496 0.00000 0.31532 0.30679 0.32718 D5 -0.11866 0.00109 0.00000 -0.07000 -0.07380 -0.19246 D6 3.00823 0.00267 0.00000 -0.01983 -0.02197 2.98626 D7 2.61947 -0.00460 0.00000 -0.05523 -0.05741 2.56206 D8 -0.53682 -0.00302 0.00000 -0.00506 -0.00558 -0.54241 D9 2.82943 -0.00589 0.00000 -0.20300 -0.20295 2.62648 D10 -1.40610 -0.00063 0.00000 -0.17461 -0.17452 -1.58062 D11 0.07808 -0.00576 0.00000 -0.24060 -0.24068 -0.16261 D12 2.12574 -0.00050 0.00000 -0.21221 -0.21226 1.91348 D13 -0.15347 -0.00018 0.00000 -0.02635 -0.02738 -0.18085 D14 -3.13764 -0.00101 0.00000 -0.08574 -0.08526 3.06028 D15 -2.67885 -0.00638 0.00000 -0.24098 -0.24282 -2.92167 D16 0.62016 -0.00721 0.00000 -0.30038 -0.30071 0.31945 D17 -0.68513 0.01334 0.00000 -0.17642 -0.18100 -0.86613 D18 1.10117 0.01185 0.00000 -0.19096 -0.19584 0.90532 D19 2.96787 0.01136 0.00000 -0.38835 -0.39414 2.57373 D20 1.90635 0.01627 0.00000 -0.00726 -0.00167 1.90467 D21 -2.59054 0.01478 0.00000 -0.02180 -0.01652 -2.60705 D22 -0.72384 0.01430 0.00000 -0.21919 -0.21481 -0.93865 D23 0.05795 0.00064 0.00000 -0.09358 -0.09213 -0.03418 D24 3.12677 0.00105 0.00000 -0.11702 -0.11568 3.01109 D25 3.04223 0.00144 0.00000 -0.03488 -0.03470 3.00753 D26 -0.17213 0.00186 0.00000 -0.05833 -0.05825 -0.23038 D27 0.00632 0.00123 0.00000 0.13900 0.14032 0.14664 D28 3.03773 0.00064 0.00000 0.20494 0.20484 -3.04061 D29 -3.06204 0.00079 0.00000 0.16273 0.16417 -2.89787 D30 -0.03063 0.00020 0.00000 0.22867 0.22869 0.19806 D31 0.02696 -0.00268 0.00000 -0.05685 -0.05767 -0.03070 D32 -3.09998 -0.00424 0.00000 -0.10693 -0.10899 3.07421 D33 -3.00555 -0.00203 0.00000 -0.12214 -0.12154 -3.12710 D34 0.15069 -0.00359 0.00000 -0.17222 -0.17287 -0.02218 D35 2.95012 -0.00177 0.00000 0.17073 0.16915 3.11926 D36 1.15795 -0.00949 0.00000 0.16669 0.16582 1.32377 D37 -0.69419 -0.00505 0.00000 0.37561 0.37654 -0.31765 D38 -0.95261 0.00037 0.00000 0.23798 0.23742 -0.71519 D39 -2.74477 -0.00735 0.00000 0.23395 0.23409 -2.51068 D40 1.68627 -0.00291 0.00000 0.44286 0.44481 2.13108 Item Value Threshold Converged? Maximum Force 0.017569 0.000450 NO RMS Force 0.006105 0.000300 NO Maximum Displacement 0.806621 0.001800 NO RMS Displacement 0.223071 0.001200 NO Predicted change in Energy= 4.343783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811333 0.654829 -0.481459 2 6 0 0.749738 -0.791099 -0.421556 3 6 0 1.797150 -1.451933 0.202949 4 6 0 2.962070 -0.744299 0.552105 5 6 0 3.096350 0.605921 0.242834 6 6 0 1.999047 1.328015 -0.266180 7 1 0 1.752702 -2.532329 0.336568 8 1 0 3.724789 -1.242476 1.149795 9 1 0 4.035799 1.123711 0.431258 10 1 0 2.085083 2.396769 -0.448958 11 16 0 -1.514720 -0.110234 0.455195 12 8 0 -2.938529 -0.283133 0.369489 13 8 0 -0.920656 0.059283 1.758272 14 6 0 -0.665901 -1.186412 -0.685930 15 1 0 -0.872035 -0.612822 -1.667551 16 1 0 -1.044603 -2.072801 -1.180259 17 6 0 -0.571285 1.253053 -0.323409 18 1 0 -0.550841 2.245055 0.140945 19 1 0 -1.101586 1.401309 -1.276440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448478 0.000000 3 C 2.424602 1.387004 0.000000 4 C 2.766132 2.417564 1.407016 0.000000 5 C 2.397561 2.810635 2.433983 1.391680 0.000000 6 C 1.382096 2.464865 2.826474 2.427239 1.408755 7 H 3.422473 2.147690 1.089535 2.169350 3.415083 8 H 3.840441 3.394674 2.157818 1.089566 2.152692 9 H 3.383797 3.897689 3.420177 2.157998 1.089115 10 H 2.158206 3.456356 3.914127 3.411384 2.169879 11 S 2.621671 2.521911 3.582215 4.522508 4.671182 12 O 3.957948 3.806192 4.880624 5.921410 6.101330 13 O 2.893243 2.874893 3.476963 4.144411 4.328013 14 C 2.369429 1.493385 2.631963 3.858804 4.269613 15 H 2.418156 2.052909 3.365625 4.432214 4.569791 16 H 3.372355 2.331962 3.220916 4.562831 5.133053 17 C 1.514755 2.435835 3.633660 4.152172 3.767089 18 H 2.184427 3.350544 4.380026 4.630965 3.999893 19 H 2.201928 2.994142 4.328078 4.945757 4.534701 6 7 8 9 10 6 C 0.000000 7 H 3.914876 0.000000 8 H 3.404496 2.492827 0.000000 9 H 2.162526 4.311395 2.492361 0.000000 10 H 1.087678 5.002353 4.299855 2.490130 0.000000 11 S 3.864647 4.068988 5.405265 5.686075 4.478966 12 O 5.232546 5.202655 6.777095 7.115074 5.752253 13 O 3.772632 3.985541 4.862610 5.240268 4.401155 14 C 3.687883 2.950701 4.759326 5.356375 4.523632 15 H 3.738155 3.819719 5.428139 5.613143 4.391714 16 H 4.654556 3.215096 5.372679 6.214913 5.505160 17 C 2.572061 4.490613 5.182108 4.670275 2.894847 18 H 2.740190 5.307352 5.609070 4.730640 2.705383 19 H 3.261890 5.120769 6.014160 5.420887 3.439553 11 12 13 14 15 11 S 0.000000 12 O 1.436828 0.000000 13 O 1.442102 2.473415 0.000000 14 C 1.783485 2.663580 2.755137 0.000000 15 H 2.274135 2.920381 3.491468 1.155455 0.000000 16 H 2.597573 3.031762 3.632644 1.083264 1.548797 17 C 1.831623 2.905826 2.424983 2.468068 2.319193 18 H 2.564215 3.484971 2.744104 3.531561 3.397246 19 H 2.335381 2.986769 3.323138 2.689763 2.064554 16 17 18 19 16 H 0.000000 17 C 3.466918 0.000000 18 H 4.542384 1.095496 0.000000 19 H 3.475908 1.100667 1.739025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706418 0.737551 -0.554119 2 6 0 0.589954 -0.704396 -0.627015 3 6 0 1.583281 -1.459131 -0.020833 4 6 0 2.755901 -0.832258 0.439261 5 6 0 2.952824 0.533507 0.258485 6 6 0 1.906646 1.341030 -0.229376 7 1 0 1.493786 -2.544451 0.013187 8 1 0 3.472114 -1.411336 1.021380 9 1 0 3.900813 0.994629 0.532082 10 1 0 2.039476 2.417431 -0.311605 11 16 0 -1.685995 -0.013352 0.211167 12 8 0 -3.109742 -0.120865 0.050358 13 8 0 -1.146146 0.016686 1.548073 14 6 0 -0.825536 -1.017851 -0.985249 15 1 0 -0.965899 -0.352152 -1.919177 16 1 0 -1.213116 -1.841324 -1.572732 17 6 0 -0.659442 1.374396 -0.401359 18 1 0 -0.624334 2.319975 0.150691 19 1 0 -1.140094 1.627221 -1.358710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4235733 0.7516327 0.6910673 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2015222200 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 -0.025661 0.009043 0.015168 Ang= -3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.213193362939E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 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 -0.017171175 -0.003687375 0.018911222 2 6 -0.001716658 0.008977736 0.018537233 3 6 -0.000733833 -0.009542469 -0.018208618 4 6 -0.000021977 0.001422189 0.003591719 5 6 0.000324463 -0.000518057 -0.002730736 6 6 0.003735290 0.001377361 -0.002506306 7 1 -0.000920046 0.000413768 0.003744663 8 1 0.002153032 -0.001532256 -0.004074637 9 1 -0.000502631 0.000040173 0.001042067 10 1 -0.000995226 0.000171688 0.002413884 11 16 0.034096768 0.008402133 0.028345753 12 8 -0.001149786 0.006663204 -0.011585581 13 8 -0.011533156 -0.018990153 0.014447787 14 6 -0.003009225 0.022966709 -0.031593816 15 1 -0.002773852 -0.011599257 -0.006740964 16 1 0.006714770 -0.017690248 0.022654366 17 6 -0.011695191 0.005700127 -0.035924672 18 1 -0.000517402 -0.003715099 0.007355755 19 1 0.005715833 0.011139825 -0.007679119 ------------------------------------------------------------------- Cartesian Forces: Max 0.035924672 RMS 0.012470657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033155430 RMS 0.010738815 Search for a saddle point. Step number 60 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00607 0.00914 0.01157 0.01422 0.01583 Eigenvalues --- 0.02357 0.02476 0.02718 0.03101 0.03278 Eigenvalues --- 0.03956 0.05228 0.05382 0.06175 0.08061 Eigenvalues --- 0.08837 0.09074 0.09399 0.10876 0.11086 Eigenvalues --- 0.11103 0.11799 0.13445 0.14423 0.15061 Eigenvalues --- 0.15826 0.16432 0.18957 0.21572 0.24756 Eigenvalues --- 0.25540 0.26172 0.26354 0.26476 0.26624 Eigenvalues --- 0.27550 0.28179 0.28601 0.35753 0.36995 Eigenvalues --- 0.41655 0.46872 0.48532 0.52137 0.52299 Eigenvalues --- 0.52887 0.53589 0.57679 0.68098 0.79902 Eigenvalues --- 7.24019 Eigenvectors required to have negative eigenvalues: D19 D37 D22 D40 D9 1 -0.40096 0.36202 -0.35440 0.31379 -0.22222 D10 D11 D12 D18 D36 1 -0.20975 -0.19849 -0.18603 -0.17446 0.17198 RFO step: Lambda0=6.629045058D-03 Lambda=-3.71133315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.09473611 RMS(Int)= 0.01972005 Iteration 2 RMS(Cart)= 0.02376991 RMS(Int)= 0.00204980 Iteration 3 RMS(Cart)= 0.00101453 RMS(Int)= 0.00180663 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00180663 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73723 0.00940 0.00000 0.02316 0.02363 2.76086 R2 2.61178 0.00590 0.00000 0.00536 0.00564 2.61742 R3 2.86247 0.00733 0.00000 -0.00656 -0.00656 2.85591 R4 2.62106 -0.00459 0.00000 -0.02187 -0.02169 2.59937 R5 2.82209 -0.02122 0.00000 -0.01944 -0.01944 2.80265 R6 2.65887 -0.00115 0.00000 0.01170 0.01141 2.67028 R7 2.05892 0.00009 0.00000 -0.00199 -0.00199 2.05693 R8 2.62989 -0.00037 0.00000 -0.01354 -0.01400 2.61589 R9 2.05898 -0.00003 0.00000 -0.00016 -0.00016 2.05882 R10 2.66216 0.00281 0.00000 0.01392 0.01374 2.67590 R11 2.05813 -0.00023 0.00000 -0.00080 -0.00080 2.05733 R12 2.05541 -0.00032 0.00000 0.00034 0.00034 2.05575 R13 2.71521 0.00103 0.00000 0.01320 0.01320 2.72841 R14 2.72518 0.00607 0.00000 0.01383 0.01383 2.73901 R15 3.37030 0.00741 0.00000 0.06970 0.06970 3.44000 R16 2.18349 0.00046 0.00000 0.02670 0.02670 2.21020 R17 2.04707 0.00179 0.00000 -0.01284 -0.01284 2.03423 R18 2.07019 -0.00026 0.00000 0.02685 0.02685 2.09704 R19 2.07996 0.00540 0.00000 0.00169 0.00169 2.08165 A1 2.11334 -0.02016 0.00000 -0.07473 -0.07470 2.03864 A2 1.92955 0.02219 0.00000 0.08310 0.08274 2.01229 A3 2.18435 0.00156 0.00000 0.00394 0.00386 2.18821 A4 2.05118 0.01799 0.00000 0.06600 0.06668 2.11785 A5 1.87259 -0.00475 0.00000 -0.00217 -0.00272 1.86987 A6 2.30425 -0.01322 0.00000 -0.04515 -0.04664 2.25760 A7 2.09132 -0.00425 0.00000 -0.02422 -0.02478 2.06655 A8 2.09078 0.00279 0.00000 0.02095 0.02027 2.11105 A9 2.09677 0.00188 0.00000 0.00907 0.00839 2.10516 A10 2.10911 -0.00278 0.00000 -0.01257 -0.01306 2.09605 A11 2.07801 0.00118 0.00000 0.00030 0.00047 2.07848 A12 2.09205 0.00169 0.00000 0.01186 0.01213 2.10418 A13 2.09722 0.00431 0.00000 0.00993 0.00916 2.10638 A14 2.10138 -0.00214 0.00000 0.00077 0.00066 2.10204 A15 2.08369 -0.00199 0.00000 -0.00880 -0.00892 2.07476 A16 2.06688 0.00706 0.00000 0.02887 0.02908 2.09596 A17 2.11812 -0.00400 0.00000 -0.00851 -0.00862 2.10949 A18 2.09759 -0.00288 0.00000 -0.02076 -0.02089 2.07670 A19 2.06719 -0.00003 0.00000 -0.01461 -0.01750 2.04969 A20 1.93997 -0.00939 0.00000 -0.09325 -0.09527 1.84470 A21 2.04095 0.00158 0.00000 0.02461 0.02280 2.06375 A22 1.74991 -0.03316 0.00000 -0.09408 -0.10130 1.64861 A23 1.76003 0.00014 0.00000 -0.06208 -0.06233 1.69770 A24 2.25078 0.01712 0.00000 0.03994 0.03294 2.28372 A25 1.73059 0.02417 0.00000 0.00971 0.00896 1.73956 A26 2.23870 0.01040 0.00000 0.11364 0.10772 2.34641 A27 1.52693 -0.00261 0.00000 -0.11090 -0.10624 1.42069 A28 1.96580 0.00008 0.00000 -0.05590 -0.05584 1.90996 A29 1.98518 -0.00825 0.00000 0.00906 0.00912 1.99429 A30 1.82765 0.00066 0.00000 0.03313 0.03324 1.86089 D1 0.29968 -0.00936 0.00000 0.00993 0.00904 0.30872 D2 3.13287 -0.01249 0.00000 0.04924 0.05091 -3.09940 D3 -2.50602 -0.02083 0.00000 -0.02945 -0.02983 -2.53585 D4 0.32718 -0.02396 0.00000 0.00986 0.01204 0.33922 D5 -0.19246 0.00601 0.00000 0.03237 0.03330 -0.15916 D6 2.98626 0.00041 0.00000 0.04511 0.04546 3.03172 D7 2.56206 0.02235 0.00000 0.08992 0.08986 2.65192 D8 -0.54241 0.01675 0.00000 0.10267 0.10202 -0.44039 D9 2.62648 -0.00402 0.00000 -0.27228 -0.27100 2.35548 D10 -1.58062 -0.00904 0.00000 -0.26341 -0.26221 -1.84282 D11 -0.16261 -0.01124 0.00000 -0.29618 -0.29739 -0.45999 D12 1.91348 -0.01625 0.00000 -0.28731 -0.28859 1.62489 D13 -0.18085 0.00550 0.00000 -0.02132 -0.02045 -0.20129 D14 3.06028 0.00058 0.00000 -0.08859 -0.08860 2.97168 D15 -2.92167 0.00523 0.00000 -0.09056 -0.08969 -3.01137 D16 0.31945 0.00032 0.00000 -0.15783 -0.15784 0.16161 D17 -0.86613 -0.02168 0.00000 -0.02751 -0.03050 -0.89663 D18 0.90532 -0.00415 0.00000 -0.05313 -0.05039 0.85493 D19 2.57373 -0.00281 0.00000 -0.23965 -0.23710 2.33663 D20 1.90467 -0.01722 0.00000 0.04965 0.04513 1.94980 D21 -2.60705 0.00031 0.00000 0.02404 0.02523 -2.58182 D22 -0.93865 0.00165 0.00000 -0.16249 -0.16147 -1.10012 D23 -0.03418 -0.00182 0.00000 -0.02068 -0.02088 -0.05506 D24 3.01109 -0.00066 0.00000 -0.02484 -0.02549 2.98560 D25 3.00753 0.00317 0.00000 0.04750 0.04773 3.05526 D26 -0.23038 0.00433 0.00000 0.04334 0.04311 -0.18727 D27 0.14664 -0.00364 0.00000 0.05636 0.05527 0.20191 D28 -3.04061 0.00099 0.00000 0.10474 0.10398 -2.93664 D29 -2.89787 -0.00477 0.00000 0.06120 0.06062 -2.83725 D30 0.19806 -0.00014 0.00000 0.10958 0.10933 0.30739 D31 -0.03070 0.00322 0.00000 -0.05523 -0.05601 -0.08671 D32 3.07421 0.00873 0.00000 -0.06757 -0.06770 3.00652 D33 -3.12710 -0.00135 0.00000 -0.10337 -0.10421 3.05188 D34 -0.02218 0.00415 0.00000 -0.11571 -0.11589 -0.13807 D35 3.11926 -0.00570 0.00000 -0.04355 -0.04628 3.07298 D36 1.32377 -0.00438 0.00000 0.03811 0.03587 1.35965 D37 -0.31765 -0.02266 0.00000 0.14892 0.15190 -0.16575 D38 -0.71519 -0.01567 0.00000 -0.15542 -0.15683 -0.87202 D39 -2.51068 -0.01435 0.00000 -0.07376 -0.07468 -2.58536 D40 2.13108 -0.03263 0.00000 0.03705 0.04135 2.17243 Item Value Threshold Converged? Maximum Force 0.033155 0.000450 NO RMS Force 0.010739 0.000300 NO Maximum Displacement 0.526359 0.001800 NO RMS Displacement 0.107294 0.001200 NO Predicted change in Energy=-1.897765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736435 0.664868 -0.485847 2 6 0 0.738041 -0.791587 -0.370908 3 6 0 1.765700 -1.458864 0.254180 4 6 0 2.941186 -0.740199 0.567974 5 6 0 3.066282 0.585353 0.189206 6 6 0 1.947712 1.308065 -0.292053 7 1 0 1.689848 -2.521747 0.476255 8 1 0 3.700528 -1.212518 1.190295 9 1 0 4.029283 1.089006 0.254165 10 1 0 2.044704 2.378263 -0.461470 11 16 0 -1.432506 -0.118916 0.506174 12 8 0 -2.853402 -0.311544 0.337227 13 8 0 -0.921683 -0.069804 1.861707 14 6 0 -0.637885 -1.255290 -0.673221 15 1 0 -0.785199 -0.647331 -1.661461 16 1 0 -0.989054 -2.054513 -1.303069 17 6 0 -0.624023 1.317703 -0.402555 18 1 0 -0.569853 2.199616 0.268818 19 1 0 -1.012209 1.679847 -1.367749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460984 0.000000 3 C 2.473310 1.375528 0.000000 4 C 2.818808 2.395410 1.413051 0.000000 5 C 2.426975 2.762317 2.423749 1.384270 0.000000 6 C 1.385081 2.424471 2.826198 2.433520 1.416023 7 H 3.462535 2.148738 1.088481 2.179030 3.410431 8 H 3.888429 3.375036 2.163459 1.089481 2.153321 9 H 3.401523 3.841824 3.408144 2.151376 1.088694 10 H 2.155895 3.429798 3.913251 3.404149 2.163683 11 S 2.510523 2.435782 3.476706 4.418031 4.564599 12 O 3.810218 3.691932 4.760183 5.815001 5.989073 13 O 2.966497 2.874061 3.425734 4.128550 4.373826 14 C 2.368727 1.483100 2.584325 3.823039 4.225233 15 H 2.327940 2.001648 3.291709 4.343380 4.447289 16 H 3.322680 2.333831 3.220015 4.546979 5.063747 17 C 1.511283 2.511041 3.721747 4.229374 3.808526 18 H 2.152059 3.326730 4.340449 4.589052 3.979153 19 H 2.205830 3.188267 4.494322 5.023243 4.500679 6 7 8 9 10 6 C 0.000000 7 H 3.914620 0.000000 8 H 3.409261 2.503351 0.000000 9 H 2.163164 4.308110 2.506278 0.000000 10 H 1.087857 5.001534 4.285299 2.472422 0.000000 11 S 3.754905 3.939998 5.292639 5.599439 4.388989 12 O 5.105861 5.054250 6.670343 7.024229 5.644858 13 O 3.843257 3.840780 4.808473 5.332831 4.493287 14 C 3.660790 2.888520 4.721900 5.304547 4.521485 15 H 3.628726 3.769498 5.345436 5.464771 4.313067 16 H 4.577519 3.249741 5.377546 6.122940 5.437047 17 C 2.574126 4.568116 5.257465 4.704980 2.872344 18 H 2.729024 5.238372 5.543278 4.731355 2.720504 19 H 3.171194 5.324927 6.092557 5.328821 3.264023 11 12 13 14 15 11 S 0.000000 12 O 1.443812 0.000000 13 O 1.449421 2.472654 0.000000 14 C 1.820368 2.611547 2.812787 0.000000 15 H 2.323116 2.895681 3.572797 1.169587 0.000000 16 H 2.686363 3.033860 3.736230 1.076470 1.466343 17 C 1.882367 2.858646 2.672202 2.587227 2.339270 18 H 2.485176 3.394879 2.794879 3.581681 3.446369 19 H 2.631308 3.203525 3.674079 3.039328 2.356599 16 17 18 19 16 H 0.000000 17 C 3.509419 0.000000 18 H 4.554578 1.109706 0.000000 19 H 3.734992 1.101560 1.773187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633821 0.821971 -0.482580 2 6 0 0.572131 -0.627544 -0.654551 3 6 0 1.537974 -1.452462 -0.126597 4 6 0 2.722326 -0.866320 0.373863 5 6 0 2.919388 0.499712 0.267445 6 6 0 1.857330 1.355601 -0.112832 7 1 0 1.408721 -2.533223 -0.120152 8 1 0 3.428240 -1.486543 0.925206 9 1 0 3.896569 0.933631 0.472596 10 1 0 2.005152 2.432319 -0.065312 11 16 0 -1.614074 -0.031776 0.239095 12 8 0 -3.030387 -0.118435 -0.027629 13 8 0 -1.174815 -0.270581 1.599552 14 6 0 -0.802828 -0.956262 -1.102898 15 1 0 -0.873201 -0.162324 -1.958844 16 1 0 -1.150964 -1.600560 -1.891866 17 6 0 -0.702475 1.512107 -0.334247 18 1 0 -0.649658 2.243928 0.498277 19 1 0 -1.024067 2.072485 -1.226430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3057155 0.7751988 0.7098913 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0278512649 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998612 -0.052643 0.001107 -0.001446 Ang= -6.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.168325209942E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014367093 -0.004195963 0.014136769 2 6 -0.006199760 0.005495566 0.008199799 3 6 0.006262765 -0.002288288 -0.008313527 4 6 -0.001626695 -0.001913230 0.004393885 5 6 -0.000257855 0.003075129 -0.006024344 6 6 -0.000300384 0.001865857 -0.002497500 7 1 -0.000175114 0.000038182 0.000437330 8 1 0.003070374 -0.001876397 -0.005113340 9 1 -0.000695092 0.001435991 0.004112914 10 1 -0.000452845 0.000581719 0.000551034 11 16 -0.010428035 -0.007351238 -0.013913997 12 8 0.003119994 0.011451814 -0.002743415 13 8 -0.002227860 -0.002356037 -0.009875145 14 6 0.003330177 0.056772217 -0.023661351 15 1 -0.009994804 -0.010679200 -0.004597939 16 1 0.001038397 -0.025313094 0.026434039 17 6 0.007310760 -0.018362750 0.016014992 18 1 -0.002397565 -0.000200114 -0.004573299 19 1 -0.003743551 -0.006180162 0.007033094 ------------------------------------------------------------------- Cartesian Forces: Max 0.056772217 RMS 0.011525868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045419929 RMS 0.011735513 Search for a saddle point. Step number 61 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01230 0.00936 0.01156 0.01431 0.01546 Eigenvalues --- 0.02307 0.02524 0.02739 0.03098 0.03275 Eigenvalues --- 0.03763 0.05057 0.05397 0.06205 0.07418 Eigenvalues --- 0.08938 0.09118 0.09759 0.10886 0.11087 Eigenvalues --- 0.11148 0.11901 0.13761 0.14708 0.15222 Eigenvalues --- 0.15865 0.16411 0.18896 0.21739 0.24831 Eigenvalues --- 0.25759 0.26215 0.26394 0.26491 0.26623 Eigenvalues --- 0.27600 0.28174 0.28950 0.36008 0.37128 Eigenvalues --- 0.41655 0.47028 0.48517 0.52083 0.52283 Eigenvalues --- 0.52862 0.53604 0.59195 0.68346 0.84800 Eigenvalues --- 7.24049 Eigenvectors required to have negative eigenvalues: D12 D11 D16 D10 D15 1 -0.41018 -0.36316 -0.29379 -0.27182 -0.25118 D2 D9 D20 D34 D21 1 0.22772 -0.22481 0.20088 -0.18867 0.17730 RFO step: Lambda0=7.708095719D-03 Lambda=-3.97539038D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11662586 RMS(Int)= 0.02259407 Iteration 2 RMS(Cart)= 0.02263769 RMS(Int)= 0.00210504 Iteration 3 RMS(Cart)= 0.00113614 RMS(Int)= 0.00203288 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00203288 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00203288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76086 -0.03076 0.00000 -0.02148 -0.02118 2.73968 R2 2.61742 -0.00465 0.00000 0.00837 0.00848 2.62590 R3 2.85591 -0.01072 0.00000 -0.00859 -0.00859 2.84732 R4 2.59937 0.00232 0.00000 0.01698 0.01717 2.61654 R5 2.80265 0.01280 0.00000 0.01083 0.01083 2.81348 R6 2.67028 0.00458 0.00000 -0.01039 -0.01050 2.65978 R7 2.05693 0.00006 0.00000 0.00192 0.00192 2.05885 R8 2.61589 0.00784 0.00000 0.01219 0.01189 2.62778 R9 2.05882 0.00003 0.00000 -0.00026 -0.00026 2.05856 R10 2.67590 -0.00205 0.00000 -0.01439 -0.01458 2.66131 R11 2.05733 0.00029 0.00000 0.00097 0.00097 2.05830 R12 2.05575 0.00045 0.00000 0.00131 0.00131 2.05706 R13 2.72841 -0.00428 0.00000 -0.00309 -0.00309 2.72532 R14 2.73901 -0.01010 0.00000 -0.00788 -0.00788 2.73113 R15 3.44000 -0.01194 0.00000 -0.03194 -0.03194 3.40805 R16 2.21020 -0.00041 0.00000 -0.02991 -0.02991 2.18028 R17 2.03423 0.00299 0.00000 0.01277 0.01277 2.04700 R18 2.09704 -0.00304 0.00000 -0.01783 -0.01783 2.07921 R19 2.08165 -0.00687 0.00000 0.00662 0.00662 2.08827 A1 2.03864 0.02235 0.00000 0.02888 0.02837 2.06701 A2 2.01229 -0.04542 0.00000 -0.02591 -0.02637 1.98592 A3 2.18821 0.02143 0.00000 -0.01744 -0.01776 2.17045 A4 2.11785 -0.00762 0.00000 -0.02086 -0.02200 2.09585 A5 1.86987 -0.02048 0.00000 0.01381 0.01234 1.88221 A6 2.25760 0.02779 0.00000 -0.01584 -0.01691 2.24070 A7 2.06655 -0.00246 0.00000 0.01947 0.01871 2.08525 A8 2.11105 0.00115 0.00000 -0.01213 -0.01220 2.09885 A9 2.10516 0.00119 0.00000 -0.00863 -0.00877 2.09639 A10 2.09605 0.00165 0.00000 0.00382 0.00284 2.09888 A11 2.07848 -0.00058 0.00000 0.00247 0.00290 2.08139 A12 2.10418 -0.00107 0.00000 -0.00492 -0.00446 2.09972 A13 2.10638 -0.00385 0.00000 -0.00074 -0.00205 2.10433 A14 2.10204 0.00198 0.00000 -0.00365 -0.00357 2.09847 A15 2.07476 0.00188 0.00000 0.00453 0.00458 2.07935 A16 2.09596 -0.01117 0.00000 -0.00131 -0.00198 2.09398 A17 2.10949 0.00547 0.00000 -0.00644 -0.00637 2.10312 A18 2.07670 0.00558 0.00000 0.00921 0.00930 2.08599 A19 2.04969 -0.00016 0.00000 0.00805 0.00807 2.05776 A20 1.84470 0.01453 0.00000 0.03070 0.03072 1.87541 A21 2.06375 -0.00668 0.00000 -0.02078 -0.02076 2.04298 A22 1.64861 0.01734 0.00000 0.07356 0.06285 1.71146 A23 1.69770 0.00759 0.00000 0.06235 0.06239 1.76009 A24 2.28372 -0.00900 0.00000 -0.04870 -0.05810 2.22562 A25 1.73956 -0.01619 0.00000 0.02874 0.02763 1.76718 A26 2.34641 -0.00810 0.00000 -0.04780 -0.05705 2.28936 A27 1.42069 0.00359 0.00000 0.10559 0.11115 1.53184 A28 1.90996 0.00478 0.00000 0.05359 0.05361 1.96358 A29 1.99429 0.00754 0.00000 -0.01459 -0.01457 1.97972 A30 1.86089 -0.00271 0.00000 -0.01392 -0.01389 1.84700 D1 0.30872 0.00586 0.00000 -0.08202 -0.08220 0.22651 D2 -3.09940 0.00941 0.00000 -0.16242 -0.16300 3.02078 D3 -2.53585 0.00746 0.00000 -0.03139 -0.03089 -2.56674 D4 0.33922 0.01101 0.00000 -0.11179 -0.11169 0.22753 D5 -0.15916 0.00019 0.00000 0.01712 0.01777 -0.14139 D6 3.03172 0.00302 0.00000 -0.01792 -0.01707 3.01465 D7 2.65192 -0.01418 0.00000 -0.03959 -0.03973 2.61219 D8 -0.44039 -0.01135 0.00000 -0.07462 -0.07457 -0.51496 D9 2.35548 0.00027 0.00000 0.21796 0.21838 2.57386 D10 -1.84282 0.00520 0.00000 0.22894 0.22933 -1.61349 D11 -0.45999 0.00336 0.00000 0.26478 0.26439 -0.19560 D12 1.62489 0.00829 0.00000 0.27576 0.27534 1.90023 D13 -0.20129 -0.00651 0.00000 0.05487 0.05492 -0.14637 D14 2.97168 -0.00209 0.00000 0.10218 0.10223 3.07391 D15 -3.01137 -0.00097 0.00000 0.15030 0.14952 -2.86184 D16 0.16161 0.00345 0.00000 0.19761 0.19683 0.35844 D17 -0.89663 0.03100 0.00000 0.08672 0.08647 -0.81016 D18 0.85493 0.01787 0.00000 0.13282 0.13551 0.99044 D19 2.33663 0.02866 0.00000 0.32345 0.32188 2.65851 D20 1.94980 0.02661 0.00000 -0.00273 -0.00356 1.94625 D21 -2.58182 0.01348 0.00000 0.04337 0.04549 -2.53634 D22 -1.10012 0.02428 0.00000 0.23401 0.23185 -0.86827 D23 -0.05506 0.00557 0.00000 0.03770 0.03725 -0.01781 D24 2.98560 0.00539 0.00000 0.05277 0.05269 3.03829 D25 3.05526 0.00117 0.00000 -0.00951 -0.01006 3.04520 D26 -0.18727 0.00099 0.00000 0.00556 0.00539 -0.18188 D27 0.20191 -0.00007 0.00000 -0.09839 -0.09842 0.10349 D28 -2.93664 -0.00512 0.00000 -0.15133 -0.15090 -3.08754 D29 -2.83725 0.00009 0.00000 -0.11412 -0.11446 -2.95171 D30 0.30739 -0.00497 0.00000 -0.16706 -0.16694 0.14045 D31 -0.08671 -0.00476 0.00000 0.06647 0.06692 -0.01980 D32 3.00652 -0.00752 0.00000 0.10042 0.10098 3.10750 D33 3.05188 0.00022 0.00000 0.11859 0.11881 -3.11249 D34 -0.13807 -0.00255 0.00000 0.15253 0.15288 0.01480 D35 3.07298 -0.00660 0.00000 -0.04377 -0.04412 3.02887 D36 1.35965 -0.01584 0.00000 -0.12380 -0.12538 1.23427 D37 -0.16575 -0.00411 0.00000 -0.29426 -0.29232 -0.45807 D38 -0.87202 0.00189 0.00000 -0.01970 -0.02005 -0.89207 D39 -2.58536 -0.00735 0.00000 -0.09973 -0.10132 -2.68668 D40 2.17243 0.00438 0.00000 -0.27018 -0.26826 1.90417 Item Value Threshold Converged? Maximum Force 0.045420 0.000450 NO RMS Force 0.011736 0.000300 NO Maximum Displacement 0.541665 0.001800 NO RMS Displacement 0.129495 0.001200 NO Predicted change in Energy=-2.500590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773749 0.674316 -0.512318 2 6 0 0.750991 -0.774098 -0.453714 3 6 0 1.796286 -1.461207 0.139913 4 6 0 2.955577 -0.761467 0.523897 5 6 0 3.058924 0.605300 0.289539 6 6 0 1.963333 1.329707 -0.218634 7 1 0 1.753015 -2.545048 0.241978 8 1 0 3.734498 -1.284750 1.077183 9 1 0 3.975698 1.137051 0.540802 10 1 0 2.052780 2.404578 -0.365585 11 16 0 -1.438464 -0.062115 0.506154 12 8 0 -2.865947 -0.216637 0.370915 13 8 0 -0.889576 0.010823 1.841127 14 6 0 -0.658530 -1.216076 -0.639517 15 1 0 -0.907094 -0.727837 -1.654895 16 1 0 -1.006477 -2.154625 -1.053569 17 6 0 -0.590514 1.307610 -0.422960 18 1 0 -0.569587 2.282847 0.086026 19 1 0 -1.054755 1.492036 -1.408675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449777 0.000000 3 C 2.455900 1.384614 0.000000 4 C 2.809909 2.411656 1.407493 0.000000 5 C 2.422760 2.789573 2.426333 1.390559 0.000000 6 C 1.389567 2.439474 2.818805 2.430825 1.408307 7 H 3.448511 2.150419 1.089496 2.169515 3.410623 8 H 3.889793 3.392010 2.160157 1.089344 2.156171 9 H 3.402303 3.878182 3.414893 2.155297 1.089205 10 H 2.156678 3.436044 3.907123 3.410287 2.163080 11 S 2.544308 2.494389 3.543332 4.449382 4.551798 12 O 3.849842 3.751401 4.831018 5.848964 5.982165 13 O 2.957292 2.928115 3.503550 4.137237 4.283863 14 C 2.375117 1.488830 2.587223 3.823869 4.242643 15 H 2.469159 2.047980 3.326775 4.434918 4.613825 16 H 3.386010 2.313952 3.124214 4.486331 5.093978 17 C 1.506738 2.476709 3.698647 4.213357 3.784084 18 H 2.179436 3.373449 4.429244 4.678286 4.002709 19 H 2.194436 3.050907 4.387278 4.989577 4.537906 6 7 8 9 10 6 C 0.000000 7 H 3.907701 0.000000 8 H 3.413438 2.492428 0.000000 9 H 2.159508 4.311319 2.492189 0.000000 10 H 1.088550 4.995777 4.303591 2.475030 0.000000 11 S 3.746292 4.052195 5.346069 5.545480 4.362715 12 O 5.104967 5.174256 6.723508 6.976349 5.622017 13 O 3.757813 4.009120 4.862529 5.160439 4.388291 14 C 3.678630 2.891150 4.717041 5.329768 4.531597 15 H 3.812569 3.738524 5.414682 5.669264 4.498355 16 H 4.653757 3.073380 5.270070 6.180552 5.533417 17 C 2.562103 4.558206 5.260845 4.669927 2.862453 18 H 2.723412 5.359792 5.677613 4.709489 2.663753 19 H 3.248292 5.187126 6.068524 5.406657 3.402579 11 12 13 14 15 11 S 0.000000 12 O 1.442177 0.000000 13 O 1.445251 2.473722 0.000000 14 C 1.803465 2.625365 2.777095 0.000000 15 H 2.322858 2.863971 3.573246 1.153757 0.000000 16 H 2.645364 3.040161 3.616918 1.083227 1.551514 17 C 1.859682 2.851519 2.626249 2.533873 2.400193 18 H 2.535804 3.406149 2.888748 3.574463 3.494129 19 H 2.495835 3.060543 3.575261 2.842969 2.238362 16 17 18 19 16 H 0.000000 17 C 3.543693 0.000000 18 H 4.602251 1.100270 0.000000 19 H 3.664229 1.105065 1.759234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649302 0.765491 -0.585072 2 6 0 0.593486 -0.680704 -0.670273 3 6 0 1.593263 -1.448783 -0.097860 4 6 0 2.746226 -0.819582 0.407924 5 6 0 2.889598 0.560390 0.314245 6 6 0 1.836105 1.358565 -0.171961 7 1 0 1.522383 -2.535947 -0.105005 8 1 0 3.485447 -1.413922 0.943631 9 1 0 3.803538 1.041559 0.660017 10 1 0 1.955149 2.439982 -0.208111 11 16 0 -1.625917 -0.009503 0.249355 12 8 0 -3.047761 -0.113542 0.031621 13 8 0 -1.143056 -0.080692 1.609696 14 6 0 -0.813880 -1.066292 -0.965666 15 1 0 -1.001150 -0.475508 -1.938835 16 1 0 -1.160160 -1.950953 -1.486096 17 6 0 -0.704239 1.421841 -0.499099 18 1 0 -0.688481 2.342157 0.103698 19 1 0 -1.114679 1.712992 -1.482938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157918 0.7704257 0.7078519 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9867486951 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998927 0.046076 -0.001876 -0.004223 Ang= 5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.401359671870E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9988 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 0.004513546 -0.004868893 0.017124358 2 6 -0.007255624 0.008848153 0.018878019 3 6 0.005195475 -0.005396513 -0.015070329 4 6 -0.001635339 0.000153795 0.002239113 5 6 -0.000393471 0.000661171 -0.002408955 6 6 0.000751389 0.002242168 -0.005823744 7 1 -0.001371548 0.000452065 0.003039334 8 1 0.001719853 -0.000736647 -0.003193629 9 1 -0.000077248 0.000067957 0.000361149 10 1 -0.001016784 0.000520206 0.002459278 11 16 0.007916440 -0.001501923 -0.001340235 12 8 0.001561149 0.009158214 -0.005396093 13 8 -0.004486049 -0.005146198 -0.003053607 14 6 -0.000074466 0.030764578 -0.032334014 15 1 -0.005582874 -0.009330641 -0.001867984 16 1 0.004711620 -0.013667952 0.024915473 17 6 -0.004419412 -0.011417828 -0.002938463 18 1 -0.000894360 -0.002281355 0.001078836 19 1 0.000837704 0.001479643 0.003331492 ------------------------------------------------------------------- Cartesian Forces: Max 0.032334014 RMS 0.008939597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023354216 RMS 0.006974723 Search for a saddle point. Step number 62 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02276 0.01065 0.01173 0.01428 0.01553 Eigenvalues --- 0.02296 0.02536 0.02735 0.03105 0.03280 Eigenvalues --- 0.03931 0.05115 0.05350 0.06195 0.08207 Eigenvalues --- 0.08958 0.09415 0.09754 0.10881 0.11096 Eigenvalues --- 0.11126 0.11965 0.13742 0.14944 0.15276 Eigenvalues --- 0.15885 0.16434 0.19062 0.21790 0.24875 Eigenvalues --- 0.25763 0.26229 0.26402 0.26493 0.26617 Eigenvalues --- 0.27613 0.28185 0.29061 0.36155 0.37391 Eigenvalues --- 0.41690 0.47079 0.48554 0.52277 0.52302 Eigenvalues --- 0.52920 0.53591 0.60619 0.68386 0.87105 Eigenvalues --- 7.26376 Eigenvectors required to have negative eigenvalues: D12 D11 D22 D20 D21 1 -0.31824 -0.28771 0.27076 0.26426 0.25411 D10 D39 D16 D36 D40 1 -0.22730 -0.22547 -0.22296 -0.21414 -0.20656 RFO step: Lambda0=1.953425499D-02 Lambda=-1.26805112D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14544515 RMS(Int)= 0.03112853 Iteration 2 RMS(Cart)= 0.04354249 RMS(Int)= 0.00242584 Iteration 3 RMS(Cart)= 0.00222790 RMS(Int)= 0.00108707 Iteration 4 RMS(Cart)= 0.00000491 RMS(Int)= 0.00108707 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73968 -0.01743 0.00000 0.00843 0.00922 2.74891 R2 2.62590 -0.00229 0.00000 0.00786 0.00796 2.63386 R3 2.84732 -0.00100 0.00000 0.00166 0.00166 2.84898 R4 2.61654 -0.00128 0.00000 0.00878 0.00952 2.62606 R5 2.81348 -0.00450 0.00000 -0.00558 -0.00558 2.80790 R6 2.65978 0.00163 0.00000 -0.01123 -0.01132 2.64845 R7 2.05885 -0.00011 0.00000 0.00377 0.00377 2.06261 R8 2.62778 0.00351 0.00000 -0.00064 -0.00147 2.62631 R9 2.05856 -0.00004 0.00000 0.00059 0.00059 2.05915 R10 2.66131 -0.00014 0.00000 -0.01037 -0.01111 2.65021 R11 2.05830 0.00005 0.00000 0.00116 0.00116 2.05946 R12 2.05706 0.00010 0.00000 0.00013 0.00013 2.05719 R13 2.72532 -0.00202 0.00000 0.00004 0.00004 2.72536 R14 2.73113 -0.00478 0.00000 -0.00233 -0.00233 2.72880 R15 3.40805 -0.00677 0.00000 -0.00832 -0.00832 3.39974 R16 2.18028 -0.00110 0.00000 -0.01556 -0.01556 2.16472 R17 2.04700 0.00081 0.00000 0.00008 0.00008 2.04709 R18 2.07921 -0.00154 0.00000 -0.02612 -0.02612 2.05309 R19 2.08827 -0.00308 0.00000 0.01521 0.01521 2.10348 A1 2.06701 0.00822 0.00000 0.00952 0.00983 2.07684 A2 1.98592 -0.02268 0.00000 0.00685 0.00500 1.99092 A3 2.17045 0.01423 0.00000 -0.03956 -0.04037 2.13008 A4 2.09585 0.00176 0.00000 -0.02429 -0.02637 2.06948 A5 1.88221 -0.02335 0.00000 -0.01789 -0.02277 1.85943 A6 2.24070 0.02183 0.00000 -0.01201 -0.01723 2.22347 A7 2.08525 -0.00412 0.00000 0.02442 0.02493 2.11018 A8 2.09885 0.00193 0.00000 -0.01851 -0.01961 2.07924 A9 2.09639 0.00215 0.00000 -0.01032 -0.01146 2.08494 A10 2.09888 0.00056 0.00000 -0.00164 -0.00217 2.09672 A11 2.08139 -0.00014 0.00000 0.00331 0.00356 2.08494 A12 2.09972 -0.00045 0.00000 -0.00230 -0.00203 2.09769 A13 2.10433 -0.00071 0.00000 -0.00114 -0.00277 2.10155 A14 2.09847 0.00020 0.00000 -0.00574 -0.00559 2.09288 A15 2.07935 0.00043 0.00000 0.00445 0.00454 2.08388 A16 2.09398 -0.00584 0.00000 0.00520 0.00482 2.09881 A17 2.10312 0.00278 0.00000 -0.01092 -0.01105 2.09207 A18 2.08599 0.00306 0.00000 0.00621 0.00604 2.09203 A19 2.05776 0.00018 0.00000 0.01152 0.01137 2.06913 A20 1.87541 0.00688 0.00000 0.00596 0.00585 1.88126 A21 2.04298 -0.00331 0.00000 0.00457 0.00447 2.04745 A22 1.71146 -0.00987 0.00000 0.00145 -0.00146 1.70999 A23 1.76009 0.00461 0.00000 0.00355 0.00399 1.76408 A24 2.22562 0.00350 0.00000 -0.02981 -0.03248 2.19313 A25 1.76718 -0.00529 0.00000 0.02445 0.02461 1.79180 A26 2.28936 0.00600 0.00000 -0.01575 -0.01888 2.27048 A27 1.53184 0.00204 0.00000 0.07942 0.08023 1.61207 A28 1.96358 0.00065 0.00000 0.06019 0.06035 2.02393 A29 1.97972 0.00245 0.00000 -0.03365 -0.03348 1.94625 A30 1.84700 -0.00085 0.00000 0.00070 0.00099 1.84798 D1 0.22651 0.00170 0.00000 -0.04778 -0.04820 0.17831 D2 3.02078 0.00670 0.00000 -0.18956 -0.18931 2.83148 D3 -2.56674 -0.00045 0.00000 0.02546 0.02627 -2.54048 D4 0.22753 0.00456 0.00000 -0.11632 -0.11484 0.11269 D5 -0.14139 0.00231 0.00000 -0.01710 -0.01661 -0.15800 D6 3.01465 0.00259 0.00000 -0.05660 -0.05617 2.95847 D7 2.61219 -0.00333 0.00000 -0.08725 -0.08640 2.52579 D8 -0.51496 -0.00305 0.00000 -0.12675 -0.12596 -0.64092 D9 2.57386 -0.00224 0.00000 0.29122 0.29187 2.86572 D10 -1.61349 -0.00109 0.00000 0.31216 0.31260 -1.30089 D11 -0.19560 -0.00249 0.00000 0.35737 0.35694 0.16133 D12 1.90023 -0.00133 0.00000 0.37831 0.37766 2.27790 D13 -0.14637 -0.00357 0.00000 0.04221 0.04265 -0.10372 D14 3.07391 -0.00298 0.00000 0.10715 0.10715 -3.10212 D15 -2.86184 0.00141 0.00000 0.21829 0.21842 -2.64342 D16 0.35844 0.00200 0.00000 0.28323 0.28292 0.64136 D17 -0.81016 0.01661 0.00000 0.00752 0.00790 -0.80226 D18 0.99044 0.00974 0.00000 0.03385 0.03384 1.02428 D19 2.65851 0.01695 0.00000 0.13104 0.12994 2.78845 D20 1.94625 0.01562 0.00000 -0.15312 -0.15225 1.79400 D21 -2.53634 0.00875 0.00000 -0.12679 -0.12631 -2.66264 D22 -0.86827 0.01596 0.00000 -0.02960 -0.03020 -0.89847 D23 -0.01781 0.00321 0.00000 0.02589 0.02558 0.00777 D24 3.03829 0.00287 0.00000 0.01741 0.01723 3.05552 D25 3.04520 0.00261 0.00000 -0.03934 -0.03950 3.00571 D26 -0.18188 0.00227 0.00000 -0.04782 -0.04785 -0.22973 D27 0.10349 -0.00013 0.00000 -0.08739 -0.08760 0.01589 D28 -3.08754 -0.00206 0.00000 -0.14497 -0.14462 3.05103 D29 -2.95171 0.00020 0.00000 -0.07909 -0.07946 -3.03117 D30 0.14045 -0.00173 0.00000 -0.13667 -0.13648 0.00397 D31 -0.01980 -0.00335 0.00000 0.08168 0.08196 0.06217 D32 3.10750 -0.00363 0.00000 0.12066 0.12138 -3.05431 D33 -3.11249 -0.00143 0.00000 0.13892 0.13898 -2.97352 D34 0.01480 -0.00171 0.00000 0.17790 0.17839 0.19320 D35 3.02887 -0.00794 0.00000 0.05120 0.05100 3.07987 D36 1.23427 -0.00938 0.00000 0.04252 0.04245 1.27671 D37 -0.45807 -0.00922 0.00000 -0.08308 -0.08291 -0.54098 D38 -0.89207 -0.00368 0.00000 0.07888 0.07875 -0.81332 D39 -2.68668 -0.00512 0.00000 0.07020 0.07020 -2.61648 D40 1.90417 -0.00496 0.00000 -0.05539 -0.05516 1.84901 Item Value Threshold Converged? Maximum Force 0.023354 0.000450 NO RMS Force 0.006975 0.000300 NO Maximum Displacement 0.682458 0.001800 NO RMS Displacement 0.170227 0.001200 NO Predicted change in Energy= 5.146574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785572 0.677208 -0.595131 2 6 0 0.755761 -0.777142 -0.592410 3 6 0 1.790487 -1.461943 0.033299 4 6 0 2.903063 -0.777516 0.541176 5 6 0 2.980686 0.605810 0.432199 6 6 0 1.940642 1.330070 -0.168271 7 1 0 1.796836 -2.553135 0.008651 8 1 0 3.661716 -1.326701 1.098125 9 1 0 3.804641 1.142602 0.901943 10 1 0 2.045701 2.402542 -0.322727 11 16 0 -1.305746 -0.039361 0.587476 12 8 0 -2.739085 -0.191296 0.636325 13 8 0 -0.578008 0.046619 1.831742 14 6 0 -0.675331 -1.170973 -0.660986 15 1 0 -0.995126 -0.668689 -1.639589 16 1 0 -1.050191 -2.135542 -0.981245 17 6 0 -0.575232 1.320310 -0.508286 18 1 0 -0.587464 2.373419 -0.241479 19 1 0 -1.125016 1.244126 -1.473145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454658 0.000000 3 C 2.445557 1.389649 0.000000 4 C 2.809125 2.428152 1.401501 0.000000 5 C 2.424670 2.812947 2.418946 1.389782 0.000000 6 C 1.393780 2.454420 2.803305 2.423115 1.402429 7 H 3.438361 2.144590 1.091489 2.158737 3.399975 8 H 3.892939 3.406538 2.157230 1.089657 2.154498 9 H 3.401852 3.900536 3.405145 2.151708 1.089820 10 H 2.153812 3.441956 3.889234 3.405021 2.161563 11 S 2.507118 2.487219 3.452175 4.273299 4.337494 12 O 3.833274 3.750593 4.742911 5.673318 5.778652 13 O 2.854243 2.886872 3.334655 3.802974 3.864675 14 C 2.356767 1.485877 2.578169 3.795379 4.209332 15 H 2.464390 2.043025 3.344764 4.468048 4.660873 16 H 3.380928 2.293012 3.090710 4.448619 5.075510 17 C 1.507618 2.485543 3.692002 4.195328 3.746942 18 H 2.210752 3.442882 4.521079 4.767044 4.038560 19 H 2.177763 2.898023 4.253510 4.936592 4.571058 6 7 8 9 10 6 C 0.000000 7 H 3.889893 0.000000 8 H 3.409441 2.483721 0.000000 9 H 2.157544 4.299735 2.481203 0.000000 10 H 1.088619 4.972975 4.305529 2.486189 0.000000 11 S 3.603544 4.034863 5.156906 5.254710 4.245416 12 O 4.986158 5.152362 6.517104 6.683576 5.526478 13 O 3.462787 3.965132 4.516576 4.612300 4.132307 14 C 3.652574 2.910395 4.682809 5.278781 4.504270 15 H 3.844288 3.750052 5.441897 5.725201 4.518099 16 H 4.649352 3.042999 5.213451 6.153212 5.532848 17 C 2.538765 4.571380 5.247757 4.604739 2.841646 18 H 2.735919 5.478904 5.791455 4.702437 2.634579 19 H 3.332918 5.015190 6.011105 5.472922 3.566348 11 12 13 14 15 11 S 0.000000 12 O 1.442196 0.000000 13 O 1.444020 2.481104 0.000000 14 C 1.799062 2.627139 2.775914 0.000000 15 H 2.335028 2.906730 3.568724 1.145522 0.000000 16 H 2.630621 3.041215 3.591334 1.083272 1.608759 17 C 1.892895 2.877038 2.664213 2.497965 2.326430 18 H 2.650397 3.460893 3.116461 3.570213 3.372732 19 H 2.434371 3.019192 3.557460 2.587378 1.924432 16 17 18 19 16 H 0.000000 17 C 3.520254 0.000000 18 H 4.592613 1.086450 0.000000 19 H 3.416097 1.113112 1.755353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614769 0.749973 -0.713129 2 6 0 0.567445 -0.700917 -0.806440 3 6 0 1.557711 -1.440424 -0.171125 4 6 0 2.648610 -0.807336 0.439893 5 6 0 2.748696 0.578760 0.425322 6 6 0 1.752197 1.356102 -0.182573 7 1 0 1.552351 -2.527754 -0.266167 8 1 0 3.368672 -1.402827 1.000476 9 1 0 3.551779 1.071459 0.973057 10 1 0 1.878469 2.434514 -0.261144 11 16 0 -1.547179 -0.008449 0.304917 12 8 0 -2.982741 -0.140945 0.265733 13 8 0 -0.888390 -0.013774 1.589892 14 6 0 -0.862276 -1.067283 -0.978207 15 1 0 -1.121425 -0.498351 -1.938092 16 1 0 -1.230371 -2.003386 -1.380322 17 6 0 -0.740959 1.407218 -0.658902 18 1 0 -0.755319 2.441103 -0.325363 19 1 0 -1.237414 1.401631 -1.655155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2196511 0.8125292 0.7561357 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 348.1436972953 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.013374 -0.012098 -0.002982 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.268983745833E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003787206 -0.003248440 0.017866133 2 6 -0.003590524 0.021626068 0.029530758 3 6 0.007308955 -0.012186032 -0.023249732 4 6 -0.001575759 -0.001770089 0.003061262 5 6 -0.000076305 0.003114378 0.000461037 6 6 0.002657544 0.003628389 -0.010906984 7 1 -0.003012813 -0.000123529 0.006057341 8 1 0.001137961 -0.000562418 -0.002151288 9 1 0.001804039 0.000331873 -0.003197441 10 1 -0.002082066 0.001289603 0.005125418 11 16 0.004657960 0.010322043 -0.003228965 12 8 0.002480080 0.008359164 -0.004359123 13 8 -0.006543224 -0.005813310 -0.001708327 14 6 0.000551235 0.015205288 -0.032110473 15 1 -0.008558797 -0.010673670 -0.003033155 16 1 0.005196736 -0.010257401 0.021028468 17 6 -0.005634283 -0.024954020 -0.008896732 18 1 -0.000494992 -0.002450632 0.007737731 19 1 0.001987049 0.008162736 0.001974074 ------------------------------------------------------------------- Cartesian Forces: Max 0.032110473 RMS 0.010192867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029726550 RMS 0.008641089 Search for a saddle point. Step number 63 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00534 0.01085 0.01228 0.01445 0.01579 Eigenvalues --- 0.02212 0.02602 0.02736 0.03105 0.03277 Eigenvalues --- 0.03997 0.05160 0.05340 0.06622 0.08300 Eigenvalues --- 0.08938 0.09478 0.09742 0.10838 0.11066 Eigenvalues --- 0.11092 0.12031 0.13738 0.15043 0.15321 Eigenvalues --- 0.15829 0.16412 0.19123 0.21768 0.24908 Eigenvalues --- 0.25739 0.26227 0.26370 0.26491 0.26609 Eigenvalues --- 0.27596 0.28186 0.28979 0.36066 0.37436 Eigenvalues --- 0.41659 0.47097 0.48575 0.52277 0.52327 Eigenvalues --- 0.52858 0.53511 0.60539 0.68416 0.87556 Eigenvalues --- 7.15035 Eigenvectors required to have negative eigenvalues: D40 D37 D22 D19 D8 1 -0.36572 -0.33908 0.29975 0.26814 0.24076 D39 D26 D36 D16 D38 1 -0.21756 0.21409 -0.19092 -0.18043 -0.16823 RFO step: Lambda0=2.903230699D-02 Lambda=-1.86073253D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12370931 RMS(Int)= 0.03878346 Iteration 2 RMS(Cart)= 0.04103428 RMS(Int)= 0.00332540 Iteration 3 RMS(Cart)= 0.00206010 RMS(Int)= 0.00313364 Iteration 4 RMS(Cart)= 0.00000683 RMS(Int)= 0.00313364 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00313364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74891 -0.02070 0.00000 -0.00437 -0.00412 2.74479 R2 2.63386 -0.00108 0.00000 0.00608 0.00742 2.64129 R3 2.84898 -0.00442 0.00000 0.01886 0.01886 2.86784 R4 2.62606 0.00029 0.00000 0.00322 0.00209 2.62815 R5 2.80790 0.00132 0.00000 0.00800 0.00800 2.81590 R6 2.64845 0.00308 0.00000 -0.00226 -0.00366 2.64480 R7 2.06261 -0.00003 0.00000 -0.00166 -0.00166 2.06096 R8 2.62631 0.00680 0.00000 0.01160 0.01138 2.63768 R9 2.05915 -0.00002 0.00000 -0.00038 -0.00038 2.05877 R10 2.65021 0.00092 0.00000 -0.00573 -0.00459 2.64561 R11 2.05946 0.00015 0.00000 0.00015 0.00015 2.05961 R12 2.05719 0.00034 0.00000 -0.00049 -0.00049 2.05670 R13 2.72536 -0.00349 0.00000 -0.01234 -0.01234 2.71302 R14 2.72880 -0.00512 0.00000 -0.00071 -0.00071 2.72809 R15 3.39974 0.00143 0.00000 0.00464 0.00464 3.40437 R16 2.16472 0.00030 0.00000 0.03690 0.03690 2.20163 R17 2.04709 0.00112 0.00000 -0.00679 -0.00679 2.04030 R18 2.05309 -0.00047 0.00000 0.03193 0.03193 2.08503 R19 2.10348 -0.00325 0.00000 -0.01846 -0.01846 2.08502 A1 2.07684 0.00948 0.00000 -0.00636 -0.00750 2.06934 A2 1.99092 -0.02973 0.00000 -0.05897 -0.06020 1.93072 A3 2.13008 0.01912 0.00000 0.02088 0.01725 2.14733 A4 2.06948 0.00287 0.00000 0.02357 0.02060 2.09008 A5 1.85943 -0.02694 0.00000 -0.01084 -0.01174 1.84769 A6 2.22347 0.02509 0.00000 0.02907 0.02939 2.25286 A7 2.11018 -0.00532 0.00000 -0.01492 -0.01907 2.09111 A8 2.07924 0.00268 0.00000 -0.00302 -0.00212 2.07712 A9 2.08494 0.00271 0.00000 0.00920 0.00999 2.09492 A10 2.09672 0.00060 0.00000 0.00274 -0.00148 2.09524 A11 2.08494 -0.00041 0.00000 -0.00267 -0.00270 2.08224 A12 2.09769 -0.00028 0.00000 -0.00837 -0.00860 2.08909 A13 2.10155 -0.00118 0.00000 0.00602 0.00582 2.10738 A14 2.09288 0.00072 0.00000 -0.00441 -0.00430 2.08859 A15 2.08388 0.00025 0.00000 -0.00093 -0.00092 2.08297 A16 2.09881 -0.00631 0.00000 -0.00701 -0.00912 2.08969 A17 2.09207 0.00333 0.00000 -0.00741 -0.01138 2.08069 A18 2.09203 0.00299 0.00000 0.01109 0.00707 2.09910 A19 2.06913 -0.00156 0.00000 -0.01428 -0.01477 2.05436 A20 1.88126 0.00583 0.00000 0.04140 0.04103 1.92229 A21 2.04745 -0.00167 0.00000 0.00445 0.00411 2.05156 A22 1.70999 -0.00952 0.00000 -0.01046 -0.02450 1.68549 A23 1.76408 0.00558 0.00000 -0.02460 -0.02069 1.74340 A24 2.19313 0.00319 0.00000 0.10433 0.09168 2.28481 A25 1.79180 -0.00916 0.00000 -0.03223 -0.03210 1.75970 A26 2.27048 0.00803 0.00000 0.04066 0.02561 2.29609 A27 1.61207 0.00036 0.00000 -0.18284 -0.17730 1.43477 A28 2.02393 -0.00086 0.00000 -0.10871 -0.10860 1.91533 A29 1.94625 0.00572 0.00000 0.05059 0.05069 1.99693 A30 1.84798 -0.00174 0.00000 -0.01274 -0.01254 1.83544 D1 0.17831 0.00154 0.00000 -0.06050 -0.06053 0.11778 D2 2.83148 0.01044 0.00000 0.01840 0.01839 2.84987 D3 -2.54048 -0.00025 0.00000 0.03843 0.03622 -2.50426 D4 0.11269 0.00866 0.00000 0.11733 0.11514 0.22783 D5 -0.15800 0.00410 0.00000 -0.04001 -0.04080 -0.19880 D6 2.95847 0.00481 0.00000 -0.19354 -0.19230 2.76617 D7 2.52579 -0.00638 0.00000 -0.16777 -0.17049 2.35530 D8 -0.64092 -0.00567 0.00000 -0.32130 -0.32199 -0.96291 D9 2.86572 -0.00878 0.00000 -0.27716 -0.27673 2.58899 D10 -1.30089 -0.00715 0.00000 -0.33566 -0.33538 -1.63627 D11 0.16133 -0.00750 0.00000 -0.16664 -0.16692 -0.00559 D12 2.27790 -0.00587 0.00000 -0.22514 -0.22557 2.05233 D13 -0.10372 -0.00466 0.00000 0.17373 0.17344 0.06972 D14 -3.10212 -0.00542 0.00000 0.24333 0.24384 -2.85828 D15 -2.64342 0.00250 0.00000 0.08921 0.08751 -2.55591 D16 0.64136 0.00174 0.00000 0.15881 0.15791 0.79927 D17 -0.80226 0.02254 0.00000 -0.05275 -0.04901 -0.85128 D18 1.02428 0.01186 0.00000 -0.09351 -0.09119 0.93309 D19 2.78845 0.01769 0.00000 -0.31042 -0.31564 2.47282 D20 1.79400 0.02202 0.00000 0.03164 0.03482 1.82881 D21 -2.66264 0.01134 0.00000 -0.00912 -0.00736 -2.67000 D22 -0.89847 0.01717 0.00000 -0.22603 -0.23181 -1.13028 D23 0.00777 0.00389 0.00000 -0.18598 -0.18498 -0.17722 D24 3.05552 0.00277 0.00000 -0.28763 -0.28653 2.76898 D25 3.00571 0.00465 0.00000 -0.25680 -0.25712 2.74859 D26 -0.22973 0.00353 0.00000 -0.35845 -0.35867 -0.58840 D27 0.01589 0.00086 0.00000 0.07904 0.08018 0.09607 D28 3.05103 -0.00133 0.00000 0.08632 0.08695 3.13798 D29 -3.03117 0.00200 0.00000 0.18112 0.18181 -2.84936 D30 0.00397 -0.00020 0.00000 0.18840 0.18858 0.19255 D31 0.06217 -0.00581 0.00000 0.03300 0.03313 0.09529 D32 -3.05431 -0.00653 0.00000 0.18679 0.18651 -2.86779 D33 -2.97352 -0.00366 0.00000 0.02597 0.02658 -2.94693 D34 0.19320 -0.00438 0.00000 0.17976 0.17997 0.37317 D35 3.07987 -0.00837 0.00000 0.08453 0.08636 -3.11696 D36 1.27671 -0.00987 0.00000 0.11932 0.11936 1.39608 D37 -0.54098 -0.00546 0.00000 0.38347 0.38128 -0.15970 D38 -0.81332 -0.00603 0.00000 0.11289 0.11493 -0.69840 D39 -2.61648 -0.00753 0.00000 0.14768 0.14793 -2.46855 D40 1.84901 -0.00312 0.00000 0.41183 0.40985 2.25886 Item Value Threshold Converged? Maximum Force 0.029727 0.000450 NO RMS Force 0.008641 0.000300 NO Maximum Displacement 0.554216 0.001800 NO RMS Displacement 0.145972 0.001200 NO Predicted change in Energy= 1.882014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785547 0.639538 -0.655939 2 6 0 0.763416 -0.810471 -0.574229 3 6 0 1.819601 -1.483883 0.030078 4 6 0 2.855526 -0.758303 0.629391 5 6 0 2.942493 0.621890 0.440267 6 6 0 1.940276 1.314253 -0.249797 7 1 0 1.932519 -2.554687 -0.143303 8 1 0 3.476970 -1.239939 1.383546 9 1 0 3.749819 1.181308 0.912661 10 1 0 2.122791 2.322769 -0.616006 11 16 0 -1.279030 -0.042638 0.574331 12 8 0 -2.694881 -0.203384 0.749439 13 8 0 -0.474449 0.153423 1.756836 14 6 0 -0.671629 -1.201671 -0.663882 15 1 0 -0.968781 -0.648842 -1.645424 16 1 0 -1.148120 -2.032909 -1.161582 17 6 0 -0.610561 1.206439 -0.475369 18 1 0 -0.551561 2.193327 0.014475 19 1 0 -1.156041 1.384188 -1.417826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452478 0.000000 3 C 2.459431 1.390754 0.000000 4 C 2.809065 2.414197 1.399565 0.000000 5 C 2.419586 2.798077 2.421450 1.395802 0.000000 6 C 1.397709 2.450451 2.814686 2.430256 1.399998 7 H 3.432406 2.143546 1.090611 2.162405 3.383968 8 H 3.864672 3.373529 2.153661 1.089457 2.154495 9 H 3.397195 3.885439 3.407042 2.154552 1.089900 10 H 2.150135 3.415675 3.872976 3.403074 2.163472 11 S 2.498281 2.465835 3.460479 4.196399 4.275608 12 O 3.846945 3.752395 4.747389 5.579369 5.705843 13 O 2.765028 2.809851 3.305319 3.631957 3.691653 14 C 2.348079 1.490110 2.601432 3.782849 4.195997 15 H 2.390956 2.043058 3.358523 4.451077 4.611174 16 H 3.337172 2.343781 3.244820 4.567427 5.132932 17 C 1.517598 2.442440 3.660464 4.134545 3.715411 18 H 2.156751 3.331447 4.375446 4.549559 3.854754 19 H 2.214665 3.035210 4.379121 4.987388 4.564163 6 7 8 9 10 6 C 0.000000 7 H 3.870413 0.000000 8 H 3.398990 2.538732 0.000000 9 H 2.154862 4.286642 2.481656 0.000000 10 H 1.088358 4.904001 4.304055 2.507384 0.000000 11 S 3.589467 4.139980 4.970703 5.186698 4.310966 12 O 4.978592 5.266730 6.290332 6.593798 5.608551 13 O 3.347386 4.091196 4.206484 4.428726 4.133048 14 C 3.650121 2.980476 4.626477 5.264340 4.498082 15 H 3.776788 3.782347 5.411908 5.670841 4.409987 16 H 4.644679 3.286257 5.338346 6.214780 5.474344 17 C 2.563060 4.552317 5.113535 4.576044 2.955873 18 H 2.655535 5.360894 5.467242 4.509190 2.750712 19 H 3.310040 5.165109 6.016520 5.435052 3.503510 11 12 13 14 15 11 S 0.000000 12 O 1.435666 0.000000 13 O 1.443644 2.464240 0.000000 14 C 1.801517 2.662255 2.781193 0.000000 15 H 2.321863 2.985502 3.530349 1.165051 0.000000 16 H 2.644184 3.064577 3.708240 1.079679 1.477128 17 C 1.763210 2.798596 2.471863 2.416248 2.222480 18 H 2.417062 3.298214 2.683836 3.464187 3.317720 19 H 2.453497 3.096038 3.472438 2.736741 2.054283 16 17 18 19 16 H 0.000000 17 C 3.354584 0.000000 18 H 4.427197 1.103348 0.000000 19 H 3.426701 1.103344 1.752595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608434 0.689581 -0.804234 2 6 0 0.562661 -0.761508 -0.760233 3 6 0 1.573603 -1.464627 -0.113845 4 6 0 2.582939 -0.768897 0.561420 5 6 0 2.698670 0.614066 0.412155 6 6 0 1.746761 1.337425 -0.316278 7 1 0 1.682219 -2.532440 -0.307265 8 1 0 3.153825 -1.277640 1.337427 9 1 0 3.484891 1.150095 0.943580 10 1 0 1.963142 2.351766 -0.646150 11 16 0 -1.531949 0.007818 0.289093 12 8 0 -2.957488 -0.136561 0.379268 13 8 0 -0.793883 0.163462 1.520004 14 6 0 -0.869901 -1.129553 -0.941168 15 1 0 -1.103105 -0.548840 -1.923885 16 1 0 -1.327971 -1.941481 -1.485826 17 6 0 -0.788173 1.272140 -0.689273 18 1 0 -0.744384 2.245904 -0.172318 19 1 0 -1.276428 1.480579 -1.656500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457580 0.8290424 0.7759903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0924986431 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 0.031831 -0.003171 -0.000321 Ang= 3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.189628975136E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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 0.000535176 -0.014004734 0.028406361 2 6 -0.004966063 0.013624375 0.015944157 3 6 0.007756946 -0.009445945 -0.025331894 4 6 -0.005306332 0.004008455 0.007960394 5 6 -0.000593858 0.000748631 0.002244822 6 6 0.006313347 0.000735918 -0.022672927 7 1 -0.005996055 -0.002555716 0.012046237 8 1 0.006487060 -0.002808265 -0.006756912 9 1 0.001379482 0.000131107 -0.002682433 10 1 -0.004243083 0.005089200 0.010674573 11 16 0.002418567 -0.018870234 0.011535010 12 8 -0.005980957 0.005475093 -0.007523662 13 8 -0.005114104 -0.011777679 0.012615567 14 6 -0.001501224 0.026021141 -0.037220120 15 1 -0.006560626 -0.010527982 -0.002856356 16 1 0.007302805 -0.022996444 0.025271134 17 6 0.007621272 0.031617466 -0.021825281 18 1 -0.000708336 0.003921738 -0.000525971 19 1 0.001155983 0.001613877 0.000697303 ------------------------------------------------------------------- Cartesian Forces: Max 0.037220120 RMS 0.012787539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064559743 RMS 0.015549952 Search for a saddle point. Step number 64 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00083 0.01080 0.01126 0.01432 0.01714 Eigenvalues --- 0.02341 0.02534 0.02728 0.03103 0.03298 Eigenvalues --- 0.03723 0.05182 0.05341 0.06810 0.07598 Eigenvalues --- 0.08831 0.09373 0.09617 0.10721 0.10953 Eigenvalues --- 0.11005 0.11913 0.13668 0.14722 0.15247 Eigenvalues --- 0.15878 0.16424 0.18634 0.21659 0.24868 Eigenvalues --- 0.25716 0.26211 0.26368 0.26482 0.26609 Eigenvalues --- 0.27592 0.28168 0.28963 0.35826 0.37222 Eigenvalues --- 0.41630 0.47037 0.48548 0.52231 0.52310 Eigenvalues --- 0.52751 0.53312 0.60061 0.68378 0.86896 Eigenvalues --- 7.16585 Eigenvectors required to have negative eigenvalues: D26 D25 D5 D6 D12 1 -0.28824 -0.25926 -0.23120 -0.22861 -0.20503 D11 D2 D19 D24 D1 1 -0.20251 0.20181 -0.19841 -0.19799 0.17544 RFO step: Lambda0=1.739693612D-02 Lambda=-3.78117036D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20311478 RMS(Int)= 0.04875888 Iteration 2 RMS(Cart)= 0.07524319 RMS(Int)= 0.00429667 Iteration 3 RMS(Cart)= 0.00394511 RMS(Int)= 0.00358274 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00358274 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00358274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74479 0.03516 0.00000 -0.00994 -0.01041 2.73438 R2 2.64129 0.00357 0.00000 -0.00457 -0.00594 2.63535 R3 2.86784 0.00388 0.00000 -0.00180 -0.00180 2.86604 R4 2.62815 0.00534 0.00000 0.00015 0.00110 2.62925 R5 2.81590 0.01756 0.00000 -0.00974 -0.00974 2.80616 R6 2.64480 0.00025 0.00000 0.01913 0.02051 2.66531 R7 2.06096 -0.00003 0.00000 -0.00389 -0.00389 2.05706 R8 2.63768 -0.00482 0.00000 0.00869 0.00916 2.64684 R9 2.05877 0.00026 0.00000 -0.00035 -0.00035 2.05843 R10 2.64561 -0.00326 0.00000 0.00232 0.00136 2.64697 R11 2.05961 -0.00007 0.00000 -0.00085 -0.00085 2.05877 R12 2.05670 0.00041 0.00000 -0.00023 -0.00023 2.05647 R13 2.71302 0.00437 0.00000 0.00223 0.00223 2.71525 R14 2.72809 0.00588 0.00000 0.01121 0.01121 2.73931 R15 3.40437 -0.00184 0.00000 -0.01682 -0.01682 3.38755 R16 2.20163 -0.00092 0.00000 -0.01002 -0.01002 2.19160 R17 2.04030 0.00283 0.00000 0.03257 0.03257 2.07287 R18 2.08503 0.00324 0.00000 0.00834 0.00834 2.09336 R19 2.08502 -0.00091 0.00000 -0.03456 -0.03456 2.05045 A1 2.06934 -0.00801 0.00000 -0.00961 -0.02866 2.04069 A2 1.93072 0.04935 0.00000 0.08516 0.08386 2.01459 A3 2.14733 -0.03444 0.00000 0.03234 0.02998 2.17731 A4 2.09008 -0.01173 0.00000 0.00495 -0.00633 2.08375 A5 1.84769 0.06456 0.00000 0.02693 0.02878 1.87647 A6 2.25286 -0.04843 0.00000 0.02013 0.02204 2.27490 A7 2.09111 0.00914 0.00000 -0.03326 -0.04197 2.04914 A8 2.07712 -0.00208 0.00000 0.02443 0.02552 2.10264 A9 2.09492 -0.00623 0.00000 -0.01088 -0.00894 2.08599 A10 2.09524 -0.00001 0.00000 -0.00384 -0.01106 2.08418 A11 2.08224 -0.00010 0.00000 -0.00437 -0.00090 2.08134 A12 2.08909 0.00156 0.00000 0.01120 0.01453 2.10362 A13 2.10738 0.00021 0.00000 -0.00640 -0.01672 2.09065 A14 2.08859 0.00081 0.00000 0.00920 0.01407 2.10265 A15 2.08297 -0.00049 0.00000 0.00013 0.00505 2.08802 A16 2.08969 0.00884 0.00000 -0.02777 -0.04040 2.04929 A17 2.08069 -0.00178 0.00000 0.04298 0.04807 2.12877 A18 2.09910 -0.00639 0.00000 -0.00362 0.00136 2.10046 A19 2.05436 -0.00041 0.00000 -0.00850 -0.00858 2.04578 A20 1.92229 -0.00359 0.00000 0.00864 0.00859 1.93088 A21 2.05156 0.00000 0.00000 -0.01562 -0.01567 2.03589 A22 1.68549 0.04545 0.00000 -0.00302 -0.00529 1.68020 A23 1.74340 0.00054 0.00000 0.03775 0.03829 1.78169 A24 2.28481 -0.02304 0.00000 -0.04992 -0.05106 2.23375 A25 1.75970 0.01360 0.00000 0.08146 0.08002 1.83972 A26 2.29609 -0.02656 0.00000 0.03151 0.02802 2.32411 A27 1.43477 0.00221 0.00000 -0.00354 -0.00382 1.43095 A28 1.91533 0.00105 0.00000 0.01106 0.01057 1.92589 A29 1.99693 -0.00099 0.00000 0.07575 0.07532 2.07225 A30 1.83544 -0.00195 0.00000 -0.03328 -0.03408 1.80136 D1 0.11778 -0.00117 0.00000 0.30328 0.30203 0.41981 D2 2.84987 -0.00311 0.00000 0.41661 0.41661 -3.01671 D3 -2.50426 -0.00330 0.00000 0.10388 0.10229 -2.40196 D4 0.22783 -0.00524 0.00000 0.21722 0.21687 0.44470 D5 -0.19880 -0.00654 0.00000 -0.35625 -0.35298 -0.55178 D6 2.76617 -0.00293 0.00000 -0.28260 -0.27983 2.48635 D7 2.35530 0.02322 0.00000 -0.11676 -0.11834 2.23696 D8 -0.96291 0.02683 0.00000 -0.04311 -0.04519 -1.00810 D9 2.58899 0.00797 0.00000 -0.22926 -0.22829 2.36070 D10 -1.63627 0.00559 0.00000 -0.21491 -0.21335 -1.84962 D11 -0.00559 -0.00527 0.00000 -0.42557 -0.42714 -0.43273 D12 2.05233 -0.00766 0.00000 -0.41122 -0.41220 1.64013 D13 0.06972 0.00701 0.00000 -0.01292 -0.01355 0.05617 D14 -2.85828 0.00342 0.00000 0.09201 0.09351 -2.76477 D15 -2.55591 -0.02317 0.00000 -0.15610 -0.15730 -2.71321 D16 0.79927 -0.02675 0.00000 -0.05117 -0.05023 0.74904 D17 -0.85128 -0.02883 0.00000 -0.18390 -0.18198 -1.03325 D18 0.93309 -0.00554 0.00000 -0.09499 -0.09415 0.83895 D19 2.47282 -0.00553 0.00000 -0.07453 -0.07677 2.39605 D20 1.82881 -0.01483 0.00000 -0.06076 -0.05919 1.76962 D21 -2.67000 0.00847 0.00000 0.02815 0.02864 -2.64136 D22 -1.13028 0.00848 0.00000 0.04860 0.04601 -1.08426 D23 -0.17722 -0.00736 0.00000 -0.22515 -0.22335 -0.40057 D24 2.76898 0.00127 0.00000 -0.20647 -0.20627 2.56271 D25 2.74859 -0.00320 0.00000 -0.32686 -0.32504 2.42355 D26 -0.58840 0.00542 0.00000 -0.30817 -0.30796 -0.89636 D27 0.09607 0.00001 0.00000 0.17384 0.17301 0.26908 D28 3.13798 0.00619 0.00000 0.20810 0.20690 -2.93831 D29 -2.84936 -0.00846 0.00000 0.15683 0.15748 -2.69188 D30 0.19255 -0.00228 0.00000 0.19110 0.19137 0.38392 D31 0.09529 0.00761 0.00000 0.12404 0.12198 0.21727 D32 -2.86779 0.00347 0.00000 0.04486 0.04518 -2.82262 D33 -2.94693 0.00137 0.00000 0.08937 0.08785 -2.85908 D34 0.37317 -0.00277 0.00000 0.01019 0.01105 0.38422 D35 -3.11696 0.00317 0.00000 0.06628 0.06779 -3.04917 D36 1.39608 -0.00943 0.00000 0.01534 0.01580 1.41187 D37 -0.15970 -0.01970 0.00000 -0.05748 -0.05950 -0.21920 D38 -0.69840 -0.00180 0.00000 0.04513 0.04667 -0.65173 D39 -2.46855 -0.01441 0.00000 -0.00582 -0.00533 -2.47388 D40 2.25886 -0.02468 0.00000 -0.07864 -0.08062 2.17824 Item Value Threshold Converged? Maximum Force 0.064560 0.000450 NO RMS Force 0.015550 0.000300 NO Maximum Displacement 0.945382 0.001800 NO RMS Displacement 0.261532 0.001200 NO Predicted change in Energy=-1.132154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769287 0.664270 -0.579021 2 6 0 0.721302 -0.777836 -0.470605 3 6 0 1.753867 -1.448591 0.177251 4 6 0 2.771302 -0.665337 0.760880 5 6 0 2.994037 0.634866 0.290061 6 6 0 2.027489 1.261394 -0.506970 7 1 0 1.935257 -2.503852 -0.018872 8 1 0 3.254469 -1.013960 1.672762 9 1 0 3.885228 1.185619 0.588983 10 1 0 2.291908 2.123419 -1.116280 11 16 0 -1.430245 -0.261708 0.580256 12 8 0 -2.834110 -0.553755 0.671896 13 8 0 -0.687766 -0.179473 1.822528 14 6 0 -0.675112 -1.200544 -0.747082 15 1 0 -0.918911 -0.613529 -1.717128 16 1 0 -1.016310 -2.046631 -1.356130 17 6 0 -0.543313 1.380418 -0.325203 18 1 0 -0.382342 2.258794 0.330295 19 1 0 -1.082130 1.796846 -1.169954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446972 0.000000 3 C 2.450618 1.391338 0.000000 4 C 2.751591 2.394099 1.410420 0.000000 5 C 2.388657 2.782025 2.427250 1.400646 0.000000 6 C 1.394568 2.421963 2.808389 2.423427 1.400718 7 H 3.422024 2.157980 1.088550 2.164976 3.326861 8 H 3.750082 3.326667 2.162698 1.089274 2.167560 9 H 3.368253 3.871475 3.413399 2.167123 1.089452 10 H 2.176267 3.361693 3.836921 3.395690 2.164849 11 S 2.653168 2.449460 3.421941 4.224753 4.523530 12 O 4.004104 3.741187 4.700526 5.607229 5.960362 13 O 2.932975 2.757167 3.206114 3.650796 4.070291 14 C 2.364754 1.484956 2.610720 3.799759 4.231672 15 H 2.403761 2.066667 3.380790 4.445321 4.571483 16 H 3.337849 2.326648 3.222234 4.553648 5.097377 17 C 1.516645 2.505685 3.678695 4.043682 3.667048 18 H 2.166936 3.328753 4.281532 4.322200 3.746824 19 H 2.249372 3.220318 4.515607 4.963810 4.482965 6 7 8 9 10 6 C 0.000000 7 H 3.797871 0.000000 8 H 3.381413 2.611843 0.000000 9 H 2.158253 4.217117 2.531913 0.000000 10 H 1.088238 4.768976 4.306788 2.515166 0.000000 11 S 3.931644 4.088125 4.868880 5.509001 4.735133 12 O 5.321620 5.198740 6.187432 6.941312 6.053172 13 O 3.856847 3.959007 4.032370 4.929238 4.776856 14 C 3.663720 3.007146 4.618665 5.317476 4.470821 15 H 3.696091 3.821474 5.391548 5.624485 4.261602 16 H 4.574802 3.272469 5.336679 6.185142 5.328334 17 C 2.579967 4.617868 4.914067 4.526109 3.035841 18 H 2.739179 5.308105 5.073414 4.408036 3.043439 19 H 3.224281 5.378253 5.898115 5.304914 3.390231 11 12 13 14 15 11 S 0.000000 12 O 1.436846 0.000000 13 O 1.449578 2.463906 0.000000 14 C 1.792614 2.663289 2.765075 0.000000 15 H 2.379750 3.062515 3.573653 1.159747 0.000000 16 H 2.665874 3.105796 3.701093 1.096913 1.481076 17 C 2.074387 3.159586 2.658359 2.618534 2.460560 18 H 2.741078 3.746770 2.874924 3.635034 3.567924 19 H 2.724346 3.462249 3.607812 3.054313 2.477084 16 17 18 19 16 H 0.000000 17 C 3.609876 0.000000 18 H 4.667186 1.107760 0.000000 19 H 3.848546 1.085053 1.718676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738437 0.891358 -0.472980 2 6 0 0.520004 -0.495348 -0.823781 3 6 0 1.410806 -1.462962 -0.369890 4 6 0 2.455061 -1.037678 0.477429 5 6 0 2.862034 0.302224 0.448399 6 6 0 2.044574 1.264740 -0.157684 7 1 0 1.489189 -2.422696 -0.877540 8 1 0 2.815176 -1.708577 1.256357 9 1 0 3.779983 0.611756 0.946862 10 1 0 2.455751 2.227988 -0.453233 11 16 0 -1.643217 -0.041508 0.231851 12 8 0 -3.073582 -0.157569 0.160355 13 8 0 -1.006816 -0.441239 1.471402 14 6 0 -0.885676 -0.623551 -1.284996 15 1 0 -0.977090 0.257960 -2.033057 16 1 0 -1.265348 -1.190567 -2.143810 17 6 0 -0.502733 1.664604 -0.070739 18 1 0 -0.301884 2.271972 0.833637 19 1 0 -0.916169 2.386436 -0.767425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2229519 0.7865816 0.7279837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8848674115 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986641 -0.158325 0.015836 0.034946 Ang= -18.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.262221838161E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0008 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 -0.015621164 0.002332808 0.015171557 2 6 -0.002794301 0.009350054 0.009381390 3 6 0.009819765 0.000628176 -0.025554170 4 6 -0.001515120 0.006079084 0.005150436 5 6 -0.000492628 -0.007124718 0.004088287 6 6 0.004683526 0.003239097 -0.007762437 7 1 -0.009157565 -0.003772495 0.015521067 8 1 0.009280655 -0.005254029 -0.008052116 9 1 -0.000036240 -0.001394201 -0.001233517 10 1 -0.005552677 0.007053397 0.010161857 11 16 0.036320072 0.030801503 -0.009370668 12 8 0.000643735 0.011891670 -0.010306753 13 8 -0.011189296 -0.007876031 -0.005479326 14 6 -0.004823582 0.030570499 -0.027944705 15 1 -0.005311064 -0.003751173 0.002491297 16 1 0.005604454 -0.017064497 0.027645416 17 6 -0.005026871 -0.037083569 0.004311659 18 1 -0.003537603 -0.011227383 0.001723479 19 1 -0.001294094 -0.007398189 0.000057247 ------------------------------------------------------------------- Cartesian Forces: Max 0.037083569 RMS 0.013015423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105009335 RMS 0.025352682 Search for a saddle point. Step number 65 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00708 0.01045 0.01166 0.01432 0.01702 Eigenvalues --- 0.02371 0.02658 0.02859 0.03085 0.03333 Eigenvalues --- 0.03842 0.05319 0.05357 0.07355 0.08025 Eigenvalues --- 0.08823 0.09579 0.10547 0.10715 0.10790 Eigenvalues --- 0.11101 0.12020 0.13949 0.14579 0.15350 Eigenvalues --- 0.15988 0.16564 0.19202 0.21806 0.24948 Eigenvalues --- 0.25739 0.26224 0.26391 0.26480 0.26690 Eigenvalues --- 0.27580 0.28116 0.29004 0.36411 0.37324 Eigenvalues --- 0.41806 0.47043 0.48558 0.51727 0.52085 Eigenvalues --- 0.52376 0.53178 0.60835 0.68386 0.89222 Eigenvalues --- 7.37619 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D26 D30 1 0.42573 0.40639 -0.25086 0.24044 -0.23897 D6 D1 D29 D25 D28 1 0.19874 -0.19125 -0.18298 0.17700 -0.17469 RFO step: Lambda0=1.011471930D-02 Lambda=-5.91806714D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15199547 RMS(Int)= 0.02543145 Iteration 2 RMS(Cart)= 0.02923041 RMS(Int)= 0.00179854 Iteration 3 RMS(Cart)= 0.00071099 RMS(Int)= 0.00173123 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00173123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73438 -0.06164 0.00000 -0.00096 -0.00101 2.73337 R2 2.63535 0.00035 0.00000 0.00929 0.00873 2.64409 R3 2.86604 -0.01675 0.00000 -0.01259 -0.01259 2.85345 R4 2.62925 -0.00591 0.00000 0.00084 0.00136 2.63061 R5 2.80616 -0.02839 0.00000 0.00579 0.00579 2.81195 R6 2.66531 0.00542 0.00000 -0.01312 -0.01256 2.65274 R7 2.05706 -0.00067 0.00000 0.00212 0.00212 2.05918 R8 2.64684 0.00671 0.00000 -0.00626 -0.00621 2.64063 R9 2.05843 -0.00094 0.00000 -0.00033 -0.00033 2.05810 R10 2.64697 0.01202 0.00000 0.00261 0.00210 2.64908 R11 2.05877 -0.00107 0.00000 -0.00022 -0.00022 2.05854 R12 2.05647 -0.00145 0.00000 -0.00006 -0.00006 2.05641 R13 2.71525 -0.00370 0.00000 0.00090 0.00090 2.71614 R14 2.73931 -0.01087 0.00000 -0.00725 -0.00725 2.73205 R15 3.38755 -0.01125 0.00000 -0.00319 -0.00319 3.38436 R16 2.19160 -0.00287 0.00000 -0.01565 -0.01565 2.17596 R17 2.07287 -0.00393 0.00000 -0.00840 -0.00840 2.06447 R18 2.09336 -0.00840 0.00000 -0.01266 -0.01266 2.08070 R19 2.05045 -0.00224 0.00000 0.01918 0.01918 2.06963 A1 2.04069 0.01787 0.00000 0.03124 0.02164 2.06232 A2 2.01459 -0.09103 0.00000 -0.05066 -0.05154 1.96304 A3 2.17731 0.07123 0.00000 -0.02805 -0.02942 2.14789 A4 2.08375 0.02104 0.00000 0.01323 0.00872 2.09246 A5 1.87647 -0.10501 0.00000 -0.00992 -0.00873 1.86775 A6 2.27490 0.08036 0.00000 -0.02209 -0.02068 2.25422 A7 2.04914 -0.01656 0.00000 0.03693 0.03176 2.08090 A8 2.10264 0.00513 0.00000 -0.00679 -0.00735 2.09529 A9 2.08599 0.01160 0.00000 0.00213 0.00176 2.08775 A10 2.08418 0.00314 0.00000 0.01348 0.00921 2.09339 A11 2.08134 -0.00115 0.00000 0.00068 0.00192 2.08326 A12 2.10362 -0.00316 0.00000 -0.00414 -0.00298 2.10063 A13 2.09065 0.00147 0.00000 0.01695 0.01186 2.10251 A14 2.10265 -0.00202 0.00000 -0.01128 -0.00908 2.09357 A15 2.08802 0.00016 0.00000 -0.00787 -0.00566 2.08236 A16 2.04929 -0.01688 0.00000 0.03717 0.03154 2.08083 A17 2.12877 0.00608 0.00000 -0.02300 -0.02036 2.10841 A18 2.10046 0.01046 0.00000 -0.01187 -0.00920 2.09126 A19 2.04578 0.00040 0.00000 0.00433 0.00432 2.05009 A20 1.93088 -0.00078 0.00000 -0.00693 -0.00693 1.92395 A21 2.03589 0.00459 0.00000 -0.00075 -0.00075 2.03513 A22 1.68020 -0.05669 0.00000 0.02571 0.02502 1.70522 A23 1.78169 0.00265 0.00000 -0.00012 0.00004 1.78173 A24 2.23375 0.02766 0.00000 -0.00954 -0.01044 2.22332 A25 1.83972 -0.02455 0.00000 -0.01710 -0.01680 1.82292 A26 2.32411 0.03592 0.00000 -0.03577 -0.03624 2.28788 A27 1.43095 0.00580 0.00000 0.06156 0.06198 1.49294 A28 1.92589 0.00522 0.00000 0.02893 0.02909 1.95498 A29 2.07225 -0.00033 0.00000 -0.03963 -0.03949 2.03276 A30 1.80136 0.00499 0.00000 0.00350 0.00377 1.80514 D1 0.41981 0.00308 0.00000 -0.19935 -0.19998 0.21983 D2 -3.01671 0.00595 0.00000 -0.25970 -0.26036 3.00611 D3 -2.40196 -0.00482 0.00000 -0.04892 -0.04896 -2.45092 D4 0.44470 -0.00194 0.00000 -0.10927 -0.10934 0.33536 D5 -0.55178 0.01665 0.00000 0.23016 0.23131 -0.32047 D6 2.48635 0.01346 0.00000 0.25500 0.25578 2.74213 D7 2.23696 -0.00870 0.00000 0.06119 0.06034 2.29730 D8 -1.00810 -0.01189 0.00000 0.08602 0.08482 -0.92328 D9 2.36070 -0.00936 0.00000 0.16786 0.16932 2.53002 D10 -1.84962 0.00147 0.00000 0.16788 0.16913 -1.68049 D11 -0.43273 -0.00337 0.00000 0.31989 0.31864 -0.11409 D12 1.64013 0.00745 0.00000 0.31991 0.31845 1.95859 D13 0.05617 -0.01455 0.00000 0.00055 0.00039 0.05656 D14 -2.76477 -0.01716 0.00000 -0.11050 -0.10999 -2.87476 D15 -2.71321 0.02134 0.00000 0.07201 0.07156 -2.64165 D16 0.74904 0.01873 0.00000 -0.03904 -0.03882 0.71022 D17 -1.03325 0.06078 0.00000 0.09670 0.09652 -0.93673 D18 0.83895 0.02112 0.00000 0.08556 0.08558 0.92453 D19 2.39605 0.03626 0.00000 0.16262 0.16283 2.55888 D20 1.76962 0.04424 0.00000 0.03594 0.03573 1.80535 D21 -2.64136 0.00457 0.00000 0.02480 0.02479 -2.61657 D22 -1.08426 0.01972 0.00000 0.10187 0.10204 -0.98222 D23 -0.40057 0.01869 0.00000 0.16614 0.16673 -0.23383 D24 2.56271 0.01105 0.00000 0.22869 0.22897 2.79169 D25 2.42355 0.02010 0.00000 0.27431 0.27486 2.69841 D26 -0.89636 0.01246 0.00000 0.33685 0.33710 -0.55926 D27 0.26908 -0.00454 0.00000 -0.13593 -0.13593 0.13315 D28 -2.93831 -0.01135 0.00000 -0.17503 -0.17537 -3.11367 D29 -2.69188 0.00298 0.00000 -0.19982 -0.19932 -2.89120 D30 0.38392 -0.00383 0.00000 -0.23892 -0.23876 0.14516 D31 0.21727 -0.01751 0.00000 -0.06745 -0.06793 0.14934 D32 -2.82262 -0.01414 0.00000 -0.09110 -0.09143 -2.91405 D33 -2.85908 -0.01067 0.00000 -0.02854 -0.02861 -2.88769 D34 0.38422 -0.00730 0.00000 -0.05219 -0.05211 0.33211 D35 -3.04917 -0.02696 0.00000 -0.06063 -0.06103 -3.11020 D36 1.41187 -0.00751 0.00000 -0.06540 -0.06547 1.34640 D37 -0.21920 -0.00416 0.00000 -0.12399 -0.12352 -0.34272 D38 -0.65173 -0.02219 0.00000 -0.06263 -0.06302 -0.71475 D39 -2.47388 -0.00273 0.00000 -0.06739 -0.06747 -2.54134 D40 2.17824 0.00061 0.00000 -0.12599 -0.12551 2.05272 Item Value Threshold Converged? Maximum Force 0.105009 0.000450 NO RMS Force 0.025353 0.000300 NO Maximum Displacement 0.669763 0.001800 NO RMS Displacement 0.172682 0.001200 NO Predicted change in Energy=-3.621569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788489 0.662089 -0.642315 2 6 0 0.744893 -0.779650 -0.534272 3 6 0 1.787750 -1.460545 0.087542 4 6 0 2.837764 -0.727957 0.663180 5 6 0 2.980698 0.631494 0.373214 6 6 0 1.996281 1.309306 -0.359331 7 1 0 1.890393 -2.537569 -0.042340 8 1 0 3.467776 -1.199356 1.416178 9 1 0 3.810579 1.194136 0.799098 10 1 0 2.206183 2.298299 -0.761857 11 16 0 -1.374663 -0.131287 0.571624 12 8 0 -2.791855 -0.347829 0.674424 13 8 0 -0.626300 -0.018873 1.803485 14 6 0 -0.677381 -1.185663 -0.697039 15 1 0 -0.963110 -0.671478 -1.686913 16 1 0 -1.057631 -2.098944 -1.160523 17 6 0 -0.561108 1.299201 -0.412699 18 1 0 -0.477548 2.268408 0.103040 19 1 0 -1.147304 1.536626 -1.306832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446439 0.000000 3 C 2.456987 1.392057 0.000000 4 C 2.799298 2.411778 1.403771 0.000000 5 C 2.416198 2.795296 2.425151 1.397360 0.000000 6 C 1.399190 2.441376 2.813406 2.429828 1.401830 7 H 3.436855 2.155098 1.089673 2.161010 3.377041 8 H 3.857583 3.375574 2.157772 1.089100 2.162644 9 H 3.390247 3.882285 3.412547 2.158538 1.089333 10 H 2.168255 3.414811 3.876270 3.404093 2.160208 11 S 2.604289 2.477075 3.464408 4.255460 4.426101 12 O 3.946214 3.762447 4.749248 5.642450 5.862778 13 O 2.906420 2.814971 3.294012 3.715217 3.934347 14 C 2.359228 1.488020 2.601538 3.796832 4.222445 15 H 2.436736 2.063385 3.367276 4.469090 4.636321 16 H 3.361547 2.319874 3.171973 4.514376 5.110355 17 C 1.509982 2.458056 3.658356 4.101123 3.688885 18 H 2.176848 3.345324 4.363131 4.503694 3.835616 19 H 2.225689 3.089077 4.420617 4.988993 4.547770 6 7 8 9 10 6 C 0.000000 7 H 3.861366 0.000000 8 H 3.407509 2.531052 0.000000 9 H 2.155667 4.280275 2.495418 0.000000 10 H 1.088206 4.899291 4.309182 2.495965 0.000000 11 S 3.782228 4.102162 5.030235 5.356793 4.528081 12 O 5.171169 5.218445 6.360683 6.781249 5.834833 13 O 3.649625 4.010566 4.278435 4.708087 4.469141 14 C 3.672518 2.974853 4.652763 5.295626 4.522956 15 H 3.800523 3.785419 5.435125 5.696391 4.440689 16 H 4.645907 3.183327 5.284690 6.195478 5.490642 17 C 2.557965 4.568131 5.081287 4.537745 2.962770 18 H 2.693231 5.359636 5.414361 4.475108 2.819814 19 H 3.291133 5.236947 6.016589 5.397485 3.481812 11 12 13 14 15 11 S 0.000000 12 O 1.437321 0.000000 13 O 1.445741 2.464269 0.000000 14 C 1.790925 2.655914 2.759824 0.000000 15 H 2.358425 3.004159 3.566821 1.151467 0.000000 16 H 2.640551 3.072616 3.646654 1.092469 1.524362 17 C 1.917566 2.978385 2.579349 2.503780 2.380924 18 H 2.604405 3.539377 2.853997 3.551150 3.476008 19 H 2.522345 3.190783 3.516404 2.829052 2.248135 16 17 18 19 16 H 0.000000 17 C 3.514706 0.000000 18 H 4.583323 1.101060 0.000000 19 H 3.639618 1.095204 1.723896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684863 0.819900 -0.658625 2 6 0 0.550595 -0.612086 -0.812160 3 6 0 1.506199 -1.461429 -0.261472 4 6 0 2.553812 -0.914796 0.496334 5 6 0 2.795014 0.461170 0.462353 6 6 0 1.905196 1.322728 -0.194207 7 1 0 1.555317 -2.503848 -0.575060 8 1 0 3.101179 -1.552622 1.188942 9 1 0 3.624092 0.882198 1.029814 10 1 0 2.199586 2.349772 -0.400867 11 16 0 -1.600307 -0.021088 0.264987 12 8 0 -3.031355 -0.153571 0.243971 13 8 0 -0.934941 -0.177054 1.539009 14 6 0 -0.877833 -0.884073 -1.128104 15 1 0 -1.063256 -0.186797 -2.025490 16 1 0 -1.276755 -1.674106 -1.768571 17 6 0 -0.638455 1.499170 -0.398881 18 1 0 -0.535431 2.355579 0.285430 19 1 0 -1.145804 1.928720 -1.269257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350464 0.7977557 0.7431660 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 347.3104247642 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997078 0.073863 -0.005568 -0.018658 Ang= 8.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.104901694297E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9997 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 -0.004450951 -0.006346634 0.029054765 2 6 -0.003852562 0.012942044 0.012238646 3 6 0.008791798 -0.005369894 -0.021835310 4 6 -0.002843817 0.002215069 0.002102856 5 6 -0.002811339 -0.001206004 0.001662793 6 6 0.004017024 0.001112041 -0.010943248 7 1 -0.006818978 -0.001666353 0.011340801 8 1 0.004599282 -0.001944635 -0.005490171 9 1 0.001773179 -0.000623127 -0.003154149 10 1 -0.004735552 0.003855773 0.008056078 11 16 0.029902816 0.014546361 -0.004248473 12 8 -0.001502485 0.009705334 -0.009788103 13 8 -0.008485489 -0.009036829 0.002289508 14 6 -0.004007839 0.016842411 -0.033016000 15 1 -0.005601444 -0.005818467 -0.000212967 16 1 0.007100756 -0.013438209 0.025599152 17 6 -0.012648125 -0.009850517 -0.006416958 18 1 -0.000375033 -0.005389374 0.003979247 19 1 0.001948756 -0.000528992 -0.001218465 ------------------------------------------------------------------- Cartesian Forces: Max 0.033016000 RMS 0.010678521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050917267 RMS 0.012362324 Search for a saddle point. Step number 66 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01988 0.00916 0.01101 0.01507 0.01823 Eigenvalues --- 0.02357 0.02645 0.02790 0.03091 0.03247 Eigenvalues --- 0.03952 0.05318 0.05394 0.07155 0.08177 Eigenvalues --- 0.08901 0.09633 0.10659 0.10812 0.10969 Eigenvalues --- 0.11126 0.12075 0.13856 0.15114 0.15435 Eigenvalues --- 0.16116 0.16708 0.19022 0.21749 0.24984 Eigenvalues --- 0.25738 0.26227 0.26389 0.26487 0.26701 Eigenvalues --- 0.27597 0.28158 0.29011 0.36386 0.37461 Eigenvalues --- 0.41790 0.47148 0.48576 0.52240 0.52349 Eigenvalues --- 0.52662 0.53304 0.61119 0.68414 0.89666 Eigenvalues --- 7.34403 Eigenvectors required to have negative eigenvalues: D11 D12 D40 D37 D38 1 -0.32900 -0.32172 -0.31034 -0.28407 -0.24563 D39 D35 D22 D2 D36 1 -0.22864 -0.21937 0.21613 0.20728 -0.20237 RFO step: Lambda0=2.666695541D-02 Lambda=-2.28967654D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15819806 RMS(Int)= 0.03392392 Iteration 2 RMS(Cart)= 0.04228266 RMS(Int)= 0.00279230 Iteration 3 RMS(Cart)= 0.00200878 RMS(Int)= 0.00226626 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00226626 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00226626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73337 -0.02542 0.00000 0.01995 0.01907 2.75244 R2 2.64409 -0.00175 0.00000 0.00100 -0.00015 2.64394 R3 2.85345 0.00269 0.00000 0.02777 0.02777 2.88122 R4 2.63061 -0.00333 0.00000 -0.00208 -0.00183 2.62878 R5 2.81195 -0.01801 0.00000 -0.00592 -0.00592 2.80603 R6 2.65274 0.00138 0.00000 -0.01260 -0.01139 2.64135 R7 2.05918 -0.00035 0.00000 0.00320 0.00320 2.06239 R8 2.64063 0.00415 0.00000 -0.00059 0.00030 2.64093 R9 2.05810 -0.00029 0.00000 0.00177 0.00177 2.05987 R10 2.64908 0.00248 0.00000 -0.00713 -0.00741 2.64166 R11 2.05854 -0.00020 0.00000 0.00231 0.00231 2.06086 R12 2.05641 -0.00039 0.00000 0.00407 0.00407 2.06048 R13 2.71614 -0.00068 0.00000 -0.00239 -0.00239 2.71375 R14 2.73205 -0.00314 0.00000 0.00219 0.00219 2.73424 R15 3.38436 -0.00712 0.00000 0.04032 0.04032 3.42468 R16 2.17596 -0.00103 0.00000 0.01200 0.01200 2.18796 R17 2.06447 -0.00210 0.00000 -0.01242 -0.01242 2.05205 R18 2.08070 -0.00291 0.00000 -0.00837 -0.00837 2.07233 R19 2.06963 -0.00016 0.00000 0.01115 0.01115 2.08079 A1 2.06232 0.00540 0.00000 0.01763 0.00378 2.06610 A2 1.96304 -0.03105 0.00000 -0.01029 -0.01375 1.94929 A3 2.14789 0.02632 0.00000 -0.08787 -0.08702 2.06087 A4 2.09246 0.01114 0.00000 0.00255 -0.00293 2.08953 A5 1.86775 -0.05092 0.00000 -0.02113 -0.01795 1.84979 A6 2.25422 0.03840 0.00000 0.00700 0.00863 2.26285 A7 2.08090 -0.00913 0.00000 0.02423 0.01912 2.10002 A8 2.09529 0.00349 0.00000 -0.00276 -0.00158 2.09371 A9 2.08775 0.00582 0.00000 -0.00708 -0.00585 2.08190 A10 2.09339 0.00097 0.00000 0.00505 0.00141 2.09480 A11 2.08326 -0.00015 0.00000 -0.00264 -0.00127 2.08199 A12 2.10063 -0.00107 0.00000 -0.00653 -0.00504 2.09559 A13 2.10251 0.00098 0.00000 0.00986 0.00496 2.10747 A14 2.09357 -0.00082 0.00000 -0.00769 -0.00524 2.08833 A15 2.08236 -0.00037 0.00000 -0.00259 -0.00011 2.08225 A16 2.08083 -0.00696 0.00000 0.02922 0.02197 2.10280 A17 2.10841 0.00232 0.00000 -0.01965 -0.01649 2.09192 A18 2.09126 0.00461 0.00000 -0.01291 -0.00999 2.08127 A19 2.05009 -0.00005 0.00000 0.00547 0.00547 2.05556 A20 1.92395 -0.00119 0.00000 -0.00502 -0.00503 1.91892 A21 2.03513 0.00306 0.00000 0.00411 0.00411 2.03924 A22 1.70522 -0.03758 0.00000 -0.03344 -0.03370 1.67151 A23 1.78173 0.00275 0.00000 0.01898 0.01972 1.80145 A24 2.22332 0.01876 0.00000 0.05339 0.05326 2.27658 A25 1.82292 -0.00930 0.00000 0.03265 0.03277 1.85569 A26 2.28788 0.02141 0.00000 -0.00225 -0.00288 2.28500 A27 1.49294 0.00259 0.00000 -0.07546 -0.07499 1.41794 A28 1.95498 0.00134 0.00000 0.00987 0.00991 1.96489 A29 2.03276 -0.00305 0.00000 -0.04597 -0.04593 1.98683 A30 1.80514 0.00319 0.00000 0.02057 0.02064 1.82577 D1 0.21983 0.00268 0.00000 -0.25999 -0.26023 -0.04040 D2 3.00611 0.00686 0.00000 -0.28731 -0.28705 2.71907 D3 -2.45092 -0.00573 0.00000 -0.07484 -0.07201 -2.52293 D4 0.33536 -0.00154 0.00000 -0.10215 -0.09882 0.23654 D5 -0.32047 0.00664 0.00000 0.28161 0.28234 -0.03813 D6 2.74213 0.00648 0.00000 0.23215 0.23169 2.97381 D7 2.29730 -0.00114 0.00000 0.10208 0.10520 2.40251 D8 -0.92328 -0.00131 0.00000 0.05263 0.05455 -0.86873 D9 2.53002 -0.00402 0.00000 0.24153 0.24252 2.77254 D10 -1.68049 -0.00094 0.00000 0.24307 0.24400 -1.43648 D11 -0.11409 -0.00525 0.00000 0.40287 0.40193 0.28784 D12 1.95859 -0.00217 0.00000 0.40440 0.40341 2.36200 D13 0.05656 -0.00913 0.00000 0.05226 0.05327 0.10983 D14 -2.87476 -0.01077 0.00000 -0.02448 -0.02435 -2.89911 D15 -2.64165 0.00777 0.00000 0.09301 0.09418 -2.54747 D16 0.71022 0.00612 0.00000 0.01627 0.01656 0.72678 D17 -0.93673 0.02953 0.00000 -0.00062 0.00067 -0.93606 D18 0.92453 0.01048 0.00000 0.02850 0.02952 0.95404 D19 2.55888 0.02089 0.00000 -0.03968 -0.03940 2.51948 D20 1.80535 0.02379 0.00000 -0.03350 -0.03393 1.77142 D21 -2.61657 0.00474 0.00000 -0.00437 -0.00508 -2.62166 D22 -0.98222 0.01515 0.00000 -0.07256 -0.07400 -1.05622 D23 -0.23383 0.00916 0.00000 0.13329 0.13297 -0.10086 D24 2.79169 0.00659 0.00000 0.09250 0.09175 2.88344 D25 2.69841 0.01052 0.00000 0.21020 0.21056 2.90897 D26 -0.55926 0.00795 0.00000 0.16941 0.16934 -0.38992 D27 0.13315 -0.00078 0.00000 -0.11102 -0.11199 0.02116 D28 -3.11367 -0.00313 0.00000 -0.11586 -0.11622 3.05329 D29 -2.89120 0.00175 0.00000 -0.07009 -0.07070 -2.96190 D30 0.14516 -0.00060 0.00000 -0.07493 -0.07493 0.07023 D31 0.14934 -0.00769 0.00000 -0.10081 -0.10097 0.04837 D32 -2.91405 -0.00743 0.00000 -0.05152 -0.05032 -2.96436 D33 -2.88769 -0.00533 0.00000 -0.09569 -0.09644 -2.98413 D34 0.33211 -0.00506 0.00000 -0.04640 -0.04579 0.28632 D35 -3.11020 -0.01772 0.00000 0.08796 0.08809 -3.02211 D36 1.34640 -0.00735 0.00000 0.07130 0.07150 1.41790 D37 -0.34272 -0.01024 0.00000 0.14624 0.14590 -0.19682 D38 -0.71475 -0.01583 0.00000 0.09524 0.09537 -0.61939 D39 -2.54134 -0.00547 0.00000 0.07857 0.07878 -2.46256 D40 2.05272 -0.00836 0.00000 0.15352 0.15318 2.20590 Item Value Threshold Converged? Maximum Force 0.050917 0.000450 NO RMS Force 0.012362 0.000300 NO Maximum Displacement 0.728598 0.001800 NO RMS Displacement 0.189942 0.001200 NO Predicted change in Energy= 4.092281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806714 0.649317 -0.723888 2 6 0 0.751836 -0.800829 -0.599232 3 6 0 1.805037 -1.481653 0.002749 4 6 0 2.850446 -0.774869 0.603798 5 6 0 2.904750 0.617586 0.498043 6 6 0 1.908232 1.321987 -0.183804 7 1 0 1.882830 -2.565426 -0.099568 8 1 0 3.532705 -1.298764 1.273306 9 1 0 3.674960 1.170018 1.037405 10 1 0 2.055354 2.381169 -0.396817 11 16 0 -1.235733 -0.048620 0.631246 12 8 0 -2.624107 -0.277063 0.918444 13 8 0 -0.336990 0.134606 1.750264 14 6 0 -0.685162 -1.164649 -0.686196 15 1 0 -1.020675 -0.681404 -1.683417 16 1 0 -1.167200 -2.028274 -1.134484 17 6 0 -0.571076 1.281412 -0.560218 18 1 0 -0.517962 2.340966 -0.282517 19 1 0 -1.180052 1.264898 -1.477447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456529 0.000000 3 C 2.462861 1.391091 0.000000 4 C 2.822747 2.419116 1.397743 0.000000 5 C 2.428142 2.801955 2.421052 1.397521 0.000000 6 C 1.399113 2.452790 2.811734 2.429998 1.397907 7 H 3.447082 2.154672 1.091368 2.153392 3.396030 8 H 3.900620 3.389332 2.152348 1.090039 2.160500 9 H 3.405895 3.886833 3.405655 2.156484 1.090558 10 H 2.159951 3.444597 3.891492 3.404993 2.152318 11 S 2.548548 2.455672 3.419777 4.150308 4.195852 12 O 3.914839 3.738269 4.680475 5.506137 5.616528 13 O 2.773880 2.753309 3.202246 3.507317 3.508590 14 C 2.348954 1.484887 2.603118 3.783720 4.179264 15 H 2.455782 2.081230 3.386474 4.497296 4.674944 16 H 3.351778 2.340045 3.228975 4.553474 5.123133 17 C 1.524676 2.467255 3.687462 4.158130 3.693501 18 H 2.193456 3.403465 4.482200 4.673345 3.910788 19 H 2.212245 2.961534 4.318018 4.973645 4.583358 6 7 8 9 10 6 C 0.000000 7 H 3.888408 0.000000 8 H 3.410340 2.492248 0.000000 9 H 2.153085 4.296275 2.484104 0.000000 10 H 1.090361 4.958520 4.302765 2.479315 0.000000 11 S 3.525249 4.073553 4.971228 5.075919 4.218062 12 O 4.930923 5.156106 6.251091 6.464243 5.540168 13 O 3.192414 3.954699 4.154103 4.204282 3.921773 14 C 3.627870 2.983436 4.652745 5.237569 4.490767 15 H 3.852390 3.806371 5.464121 5.734076 4.527323 16 H 4.646108 3.265313 5.330924 6.196183 5.511097 17 C 2.508048 4.586068 5.182677 4.538021 2.852070 18 H 2.633340 5.465341 5.663579 4.549056 2.576166 19 H 3.348771 5.094230 6.029020 5.468512 3.589104 11 12 13 14 15 11 S 0.000000 12 O 1.436054 0.000000 13 O 1.446898 2.468259 0.000000 14 C 1.812264 2.668742 2.783096 0.000000 15 H 2.409218 3.082883 3.594922 1.157819 0.000000 16 H 2.653587 3.066566 3.699874 1.085896 1.461799 17 C 1.905345 2.971569 2.590036 2.451958 2.305724 18 H 2.657119 3.568226 3.005491 3.532740 3.368971 19 H 2.484958 3.194250 3.522276 2.602632 1.963649 16 17 18 19 16 H 0.000000 17 C 3.411622 0.000000 18 H 4.498624 1.096629 0.000000 19 H 3.311007 1.101105 1.739006 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626506 0.734535 -0.851662 2 6 0 0.531704 -0.718740 -0.829777 3 6 0 1.528430 -1.465653 -0.210268 4 6 0 2.548042 -0.828251 0.502330 5 6 0 2.639774 0.566238 0.495299 6 6 0 1.705291 1.340489 -0.198546 7 1 0 1.588771 -2.541886 -0.381044 8 1 0 3.173782 -1.413352 1.176342 9 1 0 3.385424 1.061046 1.118587 10 1 0 1.889222 2.407252 -0.329210 11 16 0 -1.514324 0.002049 0.321116 12 8 0 -2.923084 -0.208314 0.503851 13 8 0 -0.686131 0.086630 1.504525 14 6 0 -0.904314 -1.037948 -1.031879 15 1 0 -1.163791 -0.480725 -2.013061 16 1 0 -1.375229 -1.856810 -1.567486 17 6 0 -0.744719 1.390444 -0.732644 18 1 0 -0.686353 2.427396 -0.380625 19 1 0 -1.293217 1.451077 -1.685484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1506913 0.8440475 0.7941656 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 349.7187612255 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998031 0.059282 -0.014893 -0.014051 Ang= 7.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.195542189977E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 -0.013581933 -0.007949524 0.043038776 2 6 -0.001891535 0.020527055 0.004704125 3 6 0.005581901 -0.011573716 -0.020169730 4 6 -0.003632225 0.004171814 0.005106887 5 6 0.000838549 -0.001029603 0.002834205 6 6 0.012182406 0.002725586 -0.022343100 7 1 -0.005827691 -0.000709102 0.008175552 8 1 0.003833478 -0.000730429 -0.005030713 9 1 0.001600463 -0.000137881 -0.002869511 10 1 -0.004702475 0.001767092 0.007009652 11 16 0.022252921 0.011064918 -0.013857074 12 8 -0.002681617 0.009119605 -0.008757118 13 8 -0.010199298 -0.009096569 0.004373224 14 6 -0.004118388 0.016694742 -0.029779353 15 1 -0.004063823 -0.002500600 0.003197751 16 1 0.008338458 -0.020128046 0.026023205 17 6 -0.003195851 -0.010269266 -0.009219190 18 1 -0.002263082 -0.005554355 0.007311606 19 1 0.001529744 0.003608278 0.000250806 ------------------------------------------------------------------- Cartesian Forces: Max 0.043038776 RMS 0.011789832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031175281 RMS 0.009616952 Search for a saddle point. Step number 67 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.01087 0.01193 0.01402 0.01683 Eigenvalues --- 0.02336 0.02626 0.02742 0.03099 0.03244 Eigenvalues --- 0.03900 0.05374 0.05386 0.07001 0.08101 Eigenvalues --- 0.08880 0.09613 0.10379 0.10772 0.11056 Eigenvalues --- 0.11115 0.12004 0.13679 0.15090 0.15567 Eigenvalues --- 0.16155 0.16603 0.18680 0.21590 0.24982 Eigenvalues --- 0.25733 0.26220 0.26366 0.26487 0.26688 Eigenvalues --- 0.27592 0.28181 0.29002 0.36082 0.37452 Eigenvalues --- 0.41756 0.47074 0.48570 0.52245 0.52442 Eigenvalues --- 0.52869 0.53392 0.60782 0.68415 0.89286 Eigenvalues --- 7.29640 Eigenvectors required to have negative eigenvalues: D40 D26 D37 D39 D19 1 0.33863 -0.31919 0.30154 0.26037 -0.23663 D38 D36 D25 D22 D24 1 0.23419 0.22328 -0.21404 -0.21322 -0.20586 RFO step: Lambda0=4.069839499D-02 Lambda=-2.35815989D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10476138 RMS(Int)= 0.04118457 Iteration 2 RMS(Cart)= 0.03545207 RMS(Int)= 0.00349338 Iteration 3 RMS(Cart)= 0.00211470 RMS(Int)= 0.00213928 Iteration 4 RMS(Cart)= 0.00000989 RMS(Int)= 0.00213925 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75244 -0.02118 0.00000 0.00613 0.00714 2.75958 R2 2.64394 0.00127 0.00000 0.00022 0.00058 2.64451 R3 2.88122 -0.00169 0.00000 -0.02557 -0.02557 2.85565 R4 2.62878 -0.00041 0.00000 -0.00959 -0.00891 2.61987 R5 2.80603 -0.00938 0.00000 0.00373 0.00373 2.80976 R6 2.64135 0.00396 0.00000 0.01816 0.01796 2.65931 R7 2.06239 -0.00048 0.00000 -0.00392 -0.00392 2.05847 R8 2.64093 0.00189 0.00000 -0.00489 -0.00597 2.63496 R9 2.05987 -0.00034 0.00000 -0.00171 -0.00171 2.05817 R10 2.64166 0.00213 0.00000 0.01605 0.01525 2.65691 R11 2.06086 -0.00036 0.00000 -0.00317 -0.00317 2.05769 R12 2.06048 -0.00029 0.00000 -0.00608 -0.00608 2.05441 R13 2.71375 -0.00061 0.00000 -0.00551 -0.00551 2.70824 R14 2.73424 -0.00411 0.00000 0.00108 0.00108 2.73532 R15 3.42468 -0.00928 0.00000 -0.04440 -0.04440 3.38028 R16 2.18796 -0.00262 0.00000 0.02571 0.02571 2.21367 R17 2.05205 0.00156 0.00000 0.00933 0.00933 2.06137 R18 2.07233 -0.00362 0.00000 0.00642 0.00642 2.07874 R19 2.08079 -0.00111 0.00000 -0.01819 -0.01819 2.06259 A1 2.06610 0.00656 0.00000 -0.00122 -0.00634 2.05977 A2 1.94929 -0.02301 0.00000 0.01640 0.00936 1.95865 A3 2.06087 0.01807 0.00000 0.09660 0.09240 2.15327 A4 2.08953 0.00436 0.00000 0.01813 0.01798 2.10752 A5 1.84979 -0.03078 0.00000 -0.02207 -0.02511 1.82468 A6 2.26285 0.02593 0.00000 0.04506 0.04265 2.30550 A7 2.10002 -0.00466 0.00000 -0.02343 -0.02880 2.07122 A8 2.09371 0.00120 0.00000 -0.00181 -0.00829 2.08542 A9 2.08190 0.00334 0.00000 0.00201 -0.00444 2.07747 A10 2.09480 0.00091 0.00000 -0.00005 -0.00405 2.09075 A11 2.08199 0.00020 0.00000 -0.01319 -0.01492 2.06706 A12 2.09559 -0.00097 0.00000 -0.00517 -0.00727 2.08832 A13 2.10747 -0.00130 0.00000 0.00966 0.00779 2.11526 A14 2.08833 0.00042 0.00000 0.00069 0.00167 2.09000 A15 2.08225 0.00062 0.00000 -0.00902 -0.00820 2.07405 A16 2.10280 -0.00506 0.00000 -0.01668 -0.01857 2.08423 A17 2.09192 0.00167 0.00000 0.00279 0.00166 2.09357 A18 2.08127 0.00380 0.00000 0.00248 0.00089 2.08216 A19 2.05556 -0.00260 0.00000 -0.01415 -0.01485 2.04071 A20 1.91892 -0.00112 0.00000 0.00011 -0.00043 1.91849 A21 2.03924 0.00594 0.00000 0.05193 0.05141 2.09066 A22 1.67151 -0.01146 0.00000 0.00833 0.00425 1.67576 A23 1.80145 -0.00275 0.00000 -0.06681 -0.06761 1.73384 A24 2.27658 0.00407 0.00000 -0.00818 -0.01270 2.26388 A25 1.85569 -0.01621 0.00000 -0.04222 -0.04112 1.81458 A26 2.28500 0.01082 0.00000 0.04821 0.04497 2.32997 A27 1.41794 0.00769 0.00000 -0.03331 -0.03250 1.38544 A28 1.96489 0.00440 0.00000 -0.01556 -0.01566 1.94923 A29 1.98683 0.00143 0.00000 0.05073 0.05064 2.03747 A30 1.82577 0.00016 0.00000 0.00539 0.00522 1.83100 D1 -0.04040 0.00730 0.00000 0.08545 0.08457 0.04417 D2 2.71907 0.01192 0.00000 0.18706 0.18388 2.90295 D3 -2.52293 -0.00127 0.00000 -0.10604 -0.10210 -2.62503 D4 0.23654 0.00334 0.00000 -0.00443 -0.00279 0.23374 D5 -0.03813 -0.00032 0.00000 -0.14180 -0.14192 -0.18005 D6 2.97381 0.00368 0.00000 -0.24376 -0.24367 2.73014 D7 2.40251 -0.00683 0.00000 0.02884 0.03036 2.43287 D8 -0.86873 -0.00284 0.00000 -0.07312 -0.07140 -0.94013 D9 2.77254 -0.00614 0.00000 -0.12775 -0.12546 2.64708 D10 -1.43648 -0.00168 0.00000 -0.09568 -0.09326 -1.52975 D11 0.28784 -0.00997 0.00000 -0.27813 -0.28054 0.00730 D12 2.36200 -0.00551 0.00000 -0.24606 -0.24834 2.11366 D13 0.10983 -0.00986 0.00000 0.07353 0.07501 0.18483 D14 -2.89911 -0.00907 0.00000 0.27636 0.27677 -2.62235 D15 -2.54747 0.00005 0.00000 -0.03651 -0.03670 -2.58417 D16 0.72678 0.00084 0.00000 0.16632 0.16506 0.89184 D17 -0.93606 0.03118 0.00000 -0.04506 -0.04671 -0.98277 D18 0.95404 0.01053 0.00000 -0.09909 -0.09957 0.85447 D19 2.51948 0.01939 0.00000 -0.20226 -0.20057 2.31891 D20 1.77142 0.02769 0.00000 0.05963 0.05828 1.82971 D21 -2.62166 0.00704 0.00000 0.00561 0.00542 -2.61624 D22 -1.05622 0.01590 0.00000 -0.09756 -0.09558 -1.15180 D23 -0.10086 0.00521 0.00000 -0.17844 -0.17899 -0.27985 D24 2.88344 0.00617 0.00000 -0.31196 -0.31161 2.57182 D25 2.90897 0.00427 0.00000 -0.38017 -0.38010 2.52888 D26 -0.38992 0.00522 0.00000 -0.51370 -0.51272 -0.90264 D27 0.02116 0.00242 0.00000 0.12410 0.12472 0.14588 D28 3.05329 -0.00040 0.00000 0.13763 0.13857 -3.09133 D29 -2.96190 0.00135 0.00000 0.25939 0.25965 -2.70225 D30 0.07023 -0.00147 0.00000 0.27293 0.27350 0.34372 D31 0.04837 -0.00477 0.00000 0.03932 0.04049 0.08886 D32 -2.96436 -0.00858 0.00000 0.14062 0.14151 -2.82285 D33 -2.98413 -0.00194 0.00000 0.02523 0.02617 -2.95797 D34 0.28632 -0.00576 0.00000 0.12653 0.12719 0.41350 D35 -3.02211 -0.01809 0.00000 0.10066 0.09891 -2.92320 D36 1.41790 -0.00834 0.00000 0.17650 0.17564 1.59354 D37 -0.19682 -0.00815 0.00000 0.24316 0.24536 0.04854 D38 -0.61939 -0.01695 0.00000 0.13545 0.13397 -0.48541 D39 -2.46256 -0.00720 0.00000 0.21129 0.21071 -2.25186 D40 2.20590 -0.00701 0.00000 0.27794 0.28042 2.48632 Item Value Threshold Converged? Maximum Force 0.031175 0.000450 NO RMS Force 0.009617 0.000300 NO Maximum Displacement 0.499713 0.001800 NO RMS Displacement 0.132657 0.001200 NO Predicted change in Energy= 2.325756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775698 0.642736 -0.635887 2 6 0 0.737413 -0.811089 -0.503874 3 6 0 1.808754 -1.501848 0.041206 4 6 0 2.834103 -0.770924 0.669503 5 6 0 2.940477 0.602002 0.450396 6 6 0 1.943987 1.307572 -0.246706 7 1 0 2.009110 -2.522502 -0.282342 8 1 0 3.349676 -1.223076 1.515646 9 1 0 3.761703 1.158707 0.899095 10 1 0 2.175764 2.285485 -0.661253 11 16 0 -1.295107 -0.114951 0.658894 12 8 0 -2.656153 -0.442781 0.965427 13 8 0 -0.428779 0.197704 1.775538 14 6 0 -0.698529 -1.162785 -0.662405 15 1 0 -0.936949 -0.554863 -1.634939 16 1 0 -1.162978 -1.936981 -1.274633 17 6 0 -0.600533 1.260881 -0.549605 18 1 0 -0.561256 2.286740 -0.154480 19 1 0 -1.162493 1.340381 -1.481915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460308 0.000000 3 C 2.474853 1.386373 0.000000 4 C 2.817713 2.403026 1.407249 0.000000 5 C 2.422383 2.785847 2.423720 1.394363 0.000000 6 C 1.399417 2.451668 2.827370 2.439649 1.405977 7 H 3.415410 2.143647 1.089293 2.157463 3.341687 8 H 3.838712 3.327478 2.150844 1.089135 2.152466 9 H 3.396855 3.872305 3.410064 2.153283 1.088882 10 H 2.158577 3.417951 3.869371 3.397934 2.157467 11 S 2.557103 2.442903 3.455281 4.181003 4.300890 12 O 3.939562 3.716287 4.680940 5.508009 5.716563 13 O 2.731993 2.751979 3.301960 3.578820 3.642985 14 C 2.331084 1.486860 2.626118 3.795658 4.194659 15 H 2.316357 2.036774 3.353375 4.424700 4.552076 16 H 3.289589 2.339485 3.279018 4.595216 5.124500 17 C 1.511145 2.466830 3.713003 4.172671 3.738031 18 H 2.173005 3.377153 4.473102 4.642921 3.932729 19 H 2.226894 3.032331 4.384800 5.005896 4.594932 6 7 8 9 10 6 C 0.000000 7 H 3.830793 0.000000 8 H 3.389104 2.591985 0.000000 9 H 2.153860 4.244840 2.494552 0.000000 10 H 1.087145 4.825772 4.292663 2.493896 0.000000 11 S 3.651768 4.195244 4.851388 5.220270 4.421744 12 O 5.068953 5.258027 6.081249 6.614986 5.782469 13 O 3.309274 4.192576 4.045106 4.387689 4.132847 14 C 3.641203 3.053619 4.597337 5.265100 4.489112 15 H 3.700763 3.792147 5.361702 5.606691 4.324884 16 H 4.608360 3.374851 5.353444 6.209739 5.417808 17 C 2.562911 4.603874 5.102887 4.597638 2.961436 18 H 2.691379 5.454534 5.513939 4.590257 2.783541 19 H 3.343208 5.140030 5.993026 5.472653 3.565203 11 12 13 14 15 11 S 0.000000 12 O 1.433137 0.000000 13 O 1.447471 2.455137 0.000000 14 C 1.788768 2.645852 2.804864 0.000000 15 H 2.362936 3.119315 3.529299 1.171424 0.000000 16 H 2.660033 3.078972 3.794664 1.090832 1.446083 17 C 1.958524 3.069749 2.562448 2.428267 2.141974 18 H 2.639741 3.618434 2.847208 3.489420 3.226084 19 H 2.592034 3.376413 3.529172 2.674453 1.914743 16 17 18 19 16 H 0.000000 17 C 3.326910 0.000000 18 H 4.410967 1.100024 0.000000 19 H 3.283910 1.091477 1.737575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643494 0.790421 -0.717041 2 6 0 0.526861 -0.662703 -0.802628 3 6 0 1.517291 -1.484907 -0.287787 4 6 0 2.521570 -0.911532 0.514094 5 6 0 2.709251 0.470124 0.506886 6 6 0 1.806309 1.324289 -0.150282 7 1 0 1.695252 -2.458919 -0.741867 8 1 0 2.945488 -1.508695 1.320260 9 1 0 3.516663 0.908752 1.091140 10 1 0 2.116186 2.336217 -0.399002 11 16 0 -1.558173 -0.022876 0.297839 12 8 0 -2.953336 -0.311709 0.452688 13 8 0 -0.771167 0.076833 1.508562 14 6 0 -0.906443 -0.904526 -1.115537 15 1 0 -1.036942 -0.151479 -2.003301 16 1 0 -1.355583 -1.555409 -1.866896 17 6 0 -0.704853 1.468570 -0.641974 18 1 0 -0.649760 2.423660 -0.099000 19 1 0 -1.185394 1.712474 -1.591138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1648495 0.8249496 0.7754166 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 348.8237044304 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999338 -0.034907 0.007009 0.007535 Ang= -4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.304099870324E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0009 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 -0.001650224 -0.004799176 0.034190638 2 6 -0.002360474 0.017399554 0.000818856 3 6 0.008875959 -0.002496239 -0.027151473 4 6 -0.010812016 0.008095282 0.010967657 5 6 -0.003120195 0.000498164 0.004093831 6 6 0.007091694 -0.007021816 -0.025799407 7 1 -0.009019250 -0.007303136 0.016663971 8 1 0.011750723 -0.004900046 -0.009404165 9 1 0.001299093 0.000041204 -0.001464702 10 1 -0.005751542 0.006460294 0.010722130 11 16 0.022944923 0.018988449 -0.015223631 12 8 -0.005573036 0.009900081 -0.009594745 13 8 -0.009109541 -0.012376177 0.004252897 14 6 0.003514535 0.018641033 -0.033003240 15 1 -0.009278095 -0.009179188 -0.001224567 16 1 0.005508223 -0.023090133 0.027400825 17 6 -0.003124009 -0.002704528 0.009764271 18 1 -0.001838192 -0.004921644 0.003273378 19 1 0.000651425 -0.001231977 0.000717478 ------------------------------------------------------------------- Cartesian Forces: Max 0.034190638 RMS 0.012537443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038468449 RMS 0.010547909 Search for a saddle point. Step number 68 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00899 0.01052 0.01104 0.01375 0.01671 Eigenvalues --- 0.02352 0.02592 0.02735 0.03075 0.03227 Eigenvalues --- 0.03783 0.05308 0.05504 0.06911 0.07725 Eigenvalues --- 0.08686 0.09473 0.10410 0.10627 0.10732 Eigenvalues --- 0.10995 0.11943 0.13912 0.15164 0.15240 Eigenvalues --- 0.16092 0.16540 0.18865 0.21648 0.24950 Eigenvalues --- 0.25688 0.26213 0.26380 0.26490 0.26704 Eigenvalues --- 0.27606 0.28150 0.28962 0.36226 0.37395 Eigenvalues --- 0.41790 0.47153 0.48559 0.52280 0.52432 Eigenvalues --- 0.52712 0.53266 0.61010 0.68428 0.89216 Eigenvalues --- 7.35146 Eigenvectors required to have negative eigenvalues: D40 D37 D22 D8 D34 1 -0.30171 -0.27988 0.25823 0.25185 -0.23942 D39 D11 D36 D12 D19 1 -0.23818 -0.22707 -0.21636 -0.20696 0.20608 RFO step: Lambda0=4.991460389D-02 Lambda=-2.66735024D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14460066 RMS(Int)= 0.04390638 Iteration 2 RMS(Cart)= 0.04235066 RMS(Int)= 0.00296892 Iteration 3 RMS(Cart)= 0.00166539 RMS(Int)= 0.00253354 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00253354 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 -0.01847 0.00000 0.01747 0.01831 2.77789 R2 2.64451 -0.00571 0.00000 0.01474 0.01534 2.65985 R3 2.85565 0.00109 0.00000 0.03321 0.03321 2.88886 R4 2.61987 0.00060 0.00000 0.00833 0.00844 2.62830 R5 2.80976 -0.00549 0.00000 0.00027 0.00027 2.81003 R6 2.65931 0.00406 0.00000 -0.01168 -0.01183 2.64748 R7 2.05847 0.00023 0.00000 0.00485 0.00485 2.06332 R8 2.63496 0.00182 0.00000 0.00685 0.00606 2.64102 R9 2.05817 0.00029 0.00000 0.00195 0.00195 2.06011 R10 2.65691 0.00006 0.00000 -0.01029 -0.01093 2.64599 R11 2.05769 0.00040 0.00000 0.00255 0.00255 2.06023 R12 2.05441 0.00050 0.00000 0.00443 0.00443 2.05884 R13 2.70824 0.00098 0.00000 0.00074 0.00074 2.70897 R14 2.73532 -0.00484 0.00000 0.00003 0.00003 2.73535 R15 3.38028 -0.00827 0.00000 0.06180 0.06180 3.44209 R16 2.21367 -0.00186 0.00000 0.01014 0.01014 2.22381 R17 2.06137 -0.00134 0.00000 -0.01333 -0.01333 2.04805 R18 2.07874 -0.00348 0.00000 -0.00592 -0.00592 2.07282 R19 2.06259 -0.00104 0.00000 0.01342 0.01342 2.07601 A1 2.05977 0.01099 0.00000 0.01310 0.00698 2.06674 A2 1.95865 -0.02179 0.00000 -0.00346 -0.01458 1.94408 A3 2.15327 0.00894 0.00000 -0.10338 -0.10730 2.04597 A4 2.10752 -0.00021 0.00000 -0.03917 -0.03649 2.07103 A5 1.82468 -0.02638 0.00000 -0.01076 -0.01266 1.81202 A6 2.30550 0.02534 0.00000 0.02454 0.02024 2.32574 A7 2.07122 -0.00348 0.00000 0.02759 0.02444 2.09567 A8 2.08542 0.00178 0.00000 0.00637 0.00115 2.08657 A9 2.07747 0.00216 0.00000 0.01676 0.01195 2.08941 A10 2.09075 0.00090 0.00000 0.00329 0.00068 2.09143 A11 2.06706 0.00081 0.00000 0.02202 0.01842 2.08548 A12 2.08832 -0.00079 0.00000 0.01307 0.00932 2.09764 A13 2.11526 -0.00079 0.00000 -0.00768 -0.01020 2.10507 A14 2.09000 -0.00010 0.00000 -0.00625 -0.00887 2.08113 A15 2.07405 0.00061 0.00000 0.00249 -0.00068 2.07337 A16 2.08423 -0.00604 0.00000 0.00271 0.00310 2.08733 A17 2.09357 0.00206 0.00000 -0.02757 -0.02988 2.06369 A18 2.08216 0.00540 0.00000 0.00147 -0.00265 2.07952 A19 2.04071 -0.00137 0.00000 -0.02629 -0.02629 2.01443 A20 1.91849 -0.00037 0.00000 -0.00814 -0.00814 1.91035 A21 2.09066 0.00321 0.00000 0.04175 0.04175 2.13241 A22 1.67576 -0.01359 0.00000 -0.05088 -0.05312 1.62265 A23 1.73384 0.00048 0.00000 -0.03187 -0.03303 1.70081 A24 2.26388 0.00695 0.00000 0.07511 0.07370 2.33757 A25 1.81458 -0.01731 0.00000 -0.06717 -0.06922 1.74536 A26 2.32997 0.00879 0.00000 -0.00705 -0.00886 2.32111 A27 1.38544 0.00499 0.00000 0.00645 0.00773 1.39317 A28 1.94923 0.00347 0.00000 0.00896 0.00895 1.95819 A29 2.03747 -0.00050 0.00000 0.00276 0.00275 2.04022 A30 1.83100 0.00154 0.00000 -0.03433 -0.03435 1.79665 D1 0.04417 0.00917 0.00000 -0.08897 -0.08998 -0.04581 D2 2.90295 0.00974 0.00000 -0.15969 -0.15914 2.74380 D3 -2.62503 0.01068 0.00000 0.12462 0.12875 -2.49628 D4 0.23374 0.01125 0.00000 0.05391 0.05959 0.29333 D5 -0.18005 -0.00107 0.00000 -0.01616 -0.01557 -0.19562 D6 2.73014 0.00661 0.00000 -0.13072 -0.12974 2.60040 D7 2.43287 -0.01144 0.00000 -0.22138 -0.21768 2.21519 D8 -0.94013 -0.00375 0.00000 -0.33594 -0.33185 -1.27198 D9 2.64708 -0.00506 0.00000 0.14388 0.14779 2.79487 D10 -1.52975 -0.00050 0.00000 0.10686 0.11079 -1.41896 D11 0.00730 -0.00341 0.00000 0.33204 0.32811 0.33542 D12 2.11366 0.00115 0.00000 0.29502 0.29111 2.40477 D13 0.18483 -0.01159 0.00000 0.08494 0.08672 0.27155 D14 -2.62235 -0.01354 0.00000 -0.08545 -0.08466 -2.70700 D15 -2.58417 -0.00074 0.00000 0.18980 0.19175 -2.39242 D16 0.89184 -0.00269 0.00000 0.01941 0.02037 0.91221 D17 -0.98277 0.03847 0.00000 -0.04401 -0.04298 -1.02575 D18 0.85447 0.01809 0.00000 -0.12792 -0.12622 0.72825 D19 2.31891 0.02551 0.00000 -0.13981 -0.14164 2.17727 D20 1.82971 0.03128 0.00000 -0.14265 -0.14222 1.68749 D21 -2.61624 0.01090 0.00000 -0.22656 -0.22546 -2.84170 D22 -1.15180 0.01833 0.00000 -0.23845 -0.24088 -1.39267 D23 -0.27985 0.00654 0.00000 0.02370 0.02257 -0.25728 D24 2.57182 0.00989 0.00000 0.17238 0.17197 2.74379 D25 2.52888 0.00841 0.00000 0.19126 0.19214 2.72101 D26 -0.90264 0.01176 0.00000 0.33995 0.34153 -0.56111 D27 0.14588 0.00181 0.00000 -0.13654 -0.13705 0.00883 D28 -3.09133 -0.00167 0.00000 -0.27719 -0.27600 2.91585 D29 -2.70225 -0.00186 0.00000 -0.28850 -0.28900 -2.99125 D30 0.34372 -0.00533 0.00000 -0.42916 -0.42795 -0.08423 D31 0.08886 -0.00513 0.00000 0.12719 0.12861 0.21748 D32 -2.82285 -0.01233 0.00000 0.24487 0.24744 -2.57541 D33 -2.95797 -0.00165 0.00000 0.26705 0.26739 -2.69058 D34 0.41350 -0.00885 0.00000 0.38474 0.38622 0.79972 D35 -2.92320 -0.01928 0.00000 0.10047 0.10304 -2.82015 D36 1.59354 -0.01334 0.00000 0.15817 0.15724 1.75078 D37 0.04854 -0.00596 0.00000 0.21407 0.21243 0.26097 D38 -0.48541 -0.01811 0.00000 0.09692 0.09949 -0.38592 D39 -2.25186 -0.01217 0.00000 0.15462 0.15369 -2.09817 D40 2.48632 -0.00479 0.00000 0.21052 0.20888 2.69520 Item Value Threshold Converged? Maximum Force 0.038468 0.000450 NO RMS Force 0.010548 0.000300 NO Maximum Displacement 0.732005 0.001800 NO RMS Displacement 0.171031 0.001200 NO Predicted change in Energy= 3.539359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796978 0.607255 -0.779131 2 6 0 0.744204 -0.853410 -0.622424 3 6 0 1.821281 -1.499587 -0.025106 4 6 0 2.767328 -0.763431 0.700038 5 6 0 2.812174 0.627583 0.572507 6 6 0 1.912326 1.296025 -0.266543 7 1 0 2.010303 -2.551246 -0.249706 8 1 0 3.372488 -1.264370 1.455882 9 1 0 3.395705 1.209277 1.286455 10 1 0 2.234475 2.205048 -0.773383 11 16 0 -1.132578 -0.103265 0.690841 12 8 0 -2.427210 -0.465919 1.188245 13 8 0 -0.161351 0.267107 1.698193 14 6 0 -0.705375 -1.169318 -0.722946 15 1 0 -0.958926 -0.441153 -1.611945 16 1 0 -1.288840 -1.831261 -1.352214 17 6 0 -0.576999 1.241251 -0.561830 18 1 0 -0.507647 2.310884 -0.328929 19 1 0 -1.274429 1.218941 -1.410337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469995 0.000000 3 C 2.461003 1.390838 0.000000 4 C 2.819398 2.418685 1.400987 0.000000 5 C 2.426593 2.810285 2.421541 1.397567 0.000000 6 C 1.407534 2.472091 2.807495 2.430364 1.400195 7 H 3.424700 2.150482 1.091861 2.161338 3.379938 8 H 3.889925 3.375815 2.157520 1.090164 2.161895 9 H 3.373790 3.863801 3.396608 2.151817 1.090229 10 H 2.149273 3.405563 3.801969 3.356601 2.152569 11 S 2.527616 2.410331 3.344784 3.955398 4.013628 12 O 3.926532 3.672402 4.537661 5.225905 5.387580 13 O 2.677915 2.731456 3.165722 3.261209 3.199838 14 C 2.327323 1.487003 2.641978 3.774824 4.156946 15 H 2.208152 2.012401 3.371631 4.397056 4.487229 16 H 3.259665 2.371086 3.397658 4.669529 5.154491 17 C 1.528719 2.477267 3.681306 4.098242 3.626266 18 H 2.192505 3.415556 4.476148 4.608216 3.829791 19 H 2.250179 2.998387 4.346571 4.971849 4.580578 6 7 8 9 10 6 C 0.000000 7 H 3.848555 0.000000 8 H 3.413861 2.533896 0.000000 9 H 2.149358 4.291930 2.479551 0.000000 10 H 1.089491 4.790283 4.278032 2.565726 0.000000 11 S 3.485116 4.093280 4.714772 4.752144 4.336970 12 O 4.904327 5.109580 5.860516 6.059889 5.719559 13 O 3.036280 4.056292 3.859035 3.702682 3.950226 14 C 3.624717 3.083599 4.624423 5.149200 4.475668 15 H 3.615519 3.889024 5.371257 5.485203 4.231238 16 H 4.605004 3.552217 5.471265 6.176763 5.388931 17 C 2.507376 4.601585 5.093893 4.381730 2.979605 18 H 2.624900 5.476007 5.569869 4.365680 2.779924 19 H 3.386681 5.133306 5.997990 5.392859 3.700070 11 12 13 14 15 11 S 0.000000 12 O 1.433527 0.000000 13 O 1.447487 2.435465 0.000000 14 C 1.821474 2.666860 2.867263 0.000000 15 H 2.333913 3.161888 3.477755 1.176789 0.000000 16 H 2.680384 3.100642 3.870318 1.083779 1.452138 17 C 1.919785 3.066019 2.495882 2.419356 2.019676 18 H 2.694176 3.700969 2.899339 3.508012 3.069770 19 H 2.486624 3.304586 3.436261 2.549532 1.701793 16 17 18 19 16 H 0.000000 17 C 3.251423 0.000000 18 H 4.337596 1.096890 0.000000 19 H 3.050790 1.098576 1.717479 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622160 0.760579 -0.879202 2 6 0 0.484033 -0.702377 -0.918770 3 6 0 1.473947 -1.482058 -0.330045 4 6 0 2.391359 -0.901164 0.555214 5 6 0 2.515697 0.489622 0.613934 6 6 0 1.723505 1.311169 -0.197262 7 1 0 1.628675 -2.506480 -0.674687 8 1 0 2.905536 -1.528695 1.283422 9 1 0 3.065583 0.940713 1.440215 10 1 0 2.131653 2.255822 -0.555083 11 16 0 -1.456514 -0.012428 0.333405 12 8 0 -2.804625 -0.356549 0.678624 13 8 0 -0.555811 0.169204 1.451869 14 6 0 -0.965935 -0.915608 -1.170378 15 1 0 -1.107752 -0.067387 -1.973648 16 1 0 -1.526824 -1.456833 -1.923409 17 6 0 -0.732018 1.443400 -0.687010 18 1 0 -0.629401 2.469082 -0.312024 19 1 0 -1.356241 1.570002 -1.582100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0559148 0.8839972 0.8467231 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 351.8626344227 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.010946 -0.012022 -0.000852 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.661340139980E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009387432 -0.008147564 0.046290811 2 6 0.000985780 0.026552232 -0.002053201 3 6 0.006728356 -0.013011496 -0.018928419 4 6 -0.006249631 0.003063787 0.002456371 5 6 -0.007513748 -0.001454672 0.009701449 6 6 0.016530478 -0.008091030 -0.032834853 7 1 -0.007230427 -0.002983734 0.011377115 8 1 0.004553910 -0.001125435 -0.005623487 9 1 0.008079644 0.001039920 -0.007268582 10 1 -0.009228691 0.011639376 0.014671197 11 16 0.014998518 0.014305657 -0.006287726 12 8 -0.007852580 0.009605219 -0.011208748 13 8 -0.005816739 -0.016265720 0.010475686 14 6 0.008120080 0.032579808 -0.021679698 15 1 -0.013462185 -0.015460679 -0.008247530 16 1 0.007022888 -0.028065057 0.025145743 17 6 -0.002281845 -0.001017431 -0.012825833 18 1 -0.001130067 -0.005868017 0.010220290 19 1 0.003133691 0.002704837 -0.003380582 ------------------------------------------------------------------- Cartesian Forces: Max 0.046290811 RMS 0.013926519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020941547 RMS 0.007479100 Search for a saddle point. Step number 69 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00931 0.01084 0.01224 0.01358 0.01658 Eigenvalues --- 0.02332 0.02607 0.02731 0.03081 0.03208 Eigenvalues --- 0.03624 0.05197 0.05490 0.06505 0.07480 Eigenvalues --- 0.08685 0.09408 0.10312 0.10606 0.10763 Eigenvalues --- 0.11055 0.11856 0.13666 0.14927 0.15231 Eigenvalues --- 0.16096 0.16471 0.18516 0.21529 0.24915 Eigenvalues --- 0.25656 0.26202 0.26348 0.26482 0.26687 Eigenvalues --- 0.27585 0.28147 0.28932 0.35827 0.37151 Eigenvalues --- 0.41629 0.47028 0.48544 0.52201 0.52383 Eigenvalues --- 0.52703 0.52889 0.60112 0.68370 0.87791 Eigenvalues --- 7.16807 Eigenvectors required to have negative eigenvalues: D40 D37 D34 D8 D22 1 -0.32416 -0.30613 -0.29883 0.28103 0.26914 D6 D32 D19 D33 D38 1 0.26005 -0.24677 0.21465 -0.18442 -0.17055 RFO step: Lambda0=5.412962434D-02 Lambda=-2.80236207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.11617114 RMS(Int)= 0.04029527 Iteration 2 RMS(Cart)= 0.04333955 RMS(Int)= 0.00419441 Iteration 3 RMS(Cart)= 0.00226112 RMS(Int)= 0.00352775 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00352775 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00352775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77789 -0.01170 0.00000 0.00868 0.00791 2.78580 R2 2.65985 0.00083 0.00000 -0.00265 -0.00513 2.65473 R3 2.88886 -0.00233 0.00000 0.02305 0.02305 2.91191 R4 2.62830 0.00164 0.00000 0.00671 0.00848 2.63679 R5 2.81003 -0.00144 0.00000 -0.00816 -0.00816 2.80187 R6 2.64748 -0.00110 0.00000 0.00770 0.00994 2.65742 R7 2.06332 -0.00072 0.00000 -0.00422 -0.00422 2.05910 R8 2.64102 -0.00015 0.00000 -0.00464 -0.00387 2.63715 R9 2.06011 -0.00085 0.00000 -0.00108 -0.00108 2.05903 R10 2.64599 0.00118 0.00000 0.00637 0.00488 2.65087 R11 2.06023 0.00012 0.00000 0.00146 0.00146 2.06169 R12 2.05884 0.00016 0.00000 -0.00299 -0.00299 2.05585 R13 2.70897 0.00077 0.00000 -0.00033 -0.00033 2.70865 R14 2.73535 -0.00077 0.00000 0.00253 0.00253 2.73788 R15 3.44209 -0.00129 0.00000 0.06619 0.06619 3.50827 R16 2.22381 -0.00044 0.00000 0.00860 0.00860 2.23241 R17 2.04805 -0.00124 0.00000 -0.01364 -0.01364 2.03440 R18 2.07282 -0.00362 0.00000 0.00462 0.00462 2.07745 R19 2.07601 0.00057 0.00000 -0.00066 -0.00066 2.07534 A1 2.06674 0.00389 0.00000 0.02123 0.00756 2.07430 A2 1.94408 -0.01187 0.00000 0.02150 0.02283 1.96691 A3 2.04597 0.01101 0.00000 0.04503 0.04743 2.09340 A4 2.07103 0.00143 0.00000 -0.02401 -0.03059 2.04043 A5 1.81202 -0.00580 0.00000 0.00099 0.00384 1.81586 A6 2.32574 0.00330 0.00000 -0.00200 -0.00052 2.32523 A7 2.09567 -0.00122 0.00000 -0.01663 -0.02088 2.07479 A8 2.08657 0.00074 0.00000 0.00725 0.00934 2.09592 A9 2.08941 0.00041 0.00000 0.01053 0.01269 2.10210 A10 2.09143 0.00128 0.00000 0.00144 -0.00264 2.08878 A11 2.08548 -0.00050 0.00000 -0.00219 -0.00043 2.08505 A12 2.09764 -0.00056 0.00000 0.00256 0.00458 2.10223 A13 2.10507 -0.00059 0.00000 -0.00469 -0.01313 2.09193 A14 2.08113 0.00041 0.00000 -0.00030 0.00236 2.08349 A15 2.07337 0.00032 0.00000 -0.00652 -0.00258 2.07079 A16 2.08733 -0.00283 0.00000 -0.04894 -0.06134 2.02599 A17 2.06369 0.00212 0.00000 0.00163 0.00379 2.06748 A18 2.07952 0.00311 0.00000 0.01485 0.01750 2.09701 A19 2.01443 0.00070 0.00000 -0.00184 -0.00176 2.01266 A20 1.91035 -0.00374 0.00000 -0.02591 -0.02585 1.88451 A21 2.13241 0.00177 0.00000 0.02741 0.02747 2.15988 A22 1.62265 0.00575 0.00000 -0.02304 -0.02750 1.59514 A23 1.70081 0.00185 0.00000 0.06145 0.06651 1.76732 A24 2.33757 -0.00385 0.00000 0.09232 0.08549 2.42307 A25 1.74536 -0.00438 0.00000 0.04370 0.04159 1.78695 A26 2.32111 -0.00174 0.00000 -0.05872 -0.06233 2.25878 A27 1.39317 -0.00080 0.00000 -0.19865 -0.19706 1.19610 A28 1.95819 0.00478 0.00000 -0.04932 -0.04932 1.90887 A29 2.04022 -0.00414 0.00000 -0.01171 -0.01171 2.02851 A30 1.79665 0.00275 0.00000 0.05618 0.05617 1.85282 D1 -0.04581 0.00772 0.00000 0.20215 0.20255 0.15674 D2 2.74380 0.00598 0.00000 0.14655 0.14826 2.89206 D3 -2.49628 -0.00028 0.00000 0.07009 0.06990 -2.42638 D4 0.29333 -0.00202 0.00000 0.01448 0.01561 0.30894 D5 -0.19562 -0.00133 0.00000 -0.33695 -0.33572 -0.53134 D6 2.60040 0.00690 0.00000 -0.43661 -0.43806 2.16234 D7 2.21519 -0.00191 0.00000 -0.20707 -0.20435 2.01084 D8 -1.27198 0.00632 0.00000 -0.30673 -0.30669 -1.57867 D9 2.79487 -0.00721 0.00000 -0.09347 -0.09512 2.69976 D10 -1.41896 -0.00277 0.00000 -0.06609 -0.06773 -1.48669 D11 0.33542 -0.01217 0.00000 -0.21365 -0.21201 0.12340 D12 2.40477 -0.00773 0.00000 -0.18626 -0.18462 2.22015 D13 0.27155 -0.00960 0.00000 0.03833 0.03940 0.31095 D14 -2.70700 -0.00911 0.00000 0.02927 0.02993 -2.67707 D15 -2.39242 -0.00480 0.00000 0.11558 0.11584 -2.27658 D16 0.91221 -0.00431 0.00000 0.10653 0.10637 1.01858 D17 -1.02575 0.02094 0.00000 0.03740 0.04351 -0.98223 D18 0.72825 0.01748 0.00000 0.08304 0.08582 0.81407 D19 2.17727 0.01808 0.00000 -0.13288 -0.13849 2.03878 D20 1.68749 0.01771 0.00000 -0.03686 -0.03293 1.65456 D21 -2.84170 0.01425 0.00000 0.00878 0.00937 -2.83232 D22 -1.39267 0.01485 0.00000 -0.20714 -0.21494 -1.60761 D23 -0.25728 0.00525 0.00000 -0.14771 -0.14716 -0.40444 D24 2.74379 0.00697 0.00000 -0.13288 -0.13404 2.60975 D25 2.72101 0.00479 0.00000 -0.13895 -0.13799 2.58302 D26 -0.56111 0.00652 0.00000 -0.12412 -0.12486 -0.68597 D27 0.00883 0.00157 0.00000 0.00630 0.00421 0.01304 D28 2.91585 0.00230 0.00000 -0.05079 -0.05377 2.86208 D29 -2.99125 -0.00017 0.00000 -0.00824 -0.00863 -2.99988 D30 -0.08423 0.00055 0.00000 -0.06533 -0.06662 -0.15084 D31 0.21748 -0.00364 0.00000 0.23688 0.23231 0.44978 D32 -2.57541 -0.01173 0.00000 0.34021 0.33957 -2.23585 D33 -2.69058 -0.00437 0.00000 0.29289 0.28920 -2.40137 D34 0.79972 -0.01246 0.00000 0.39623 0.39646 1.19618 D35 -2.82015 -0.01405 0.00000 0.04871 0.05433 -2.76582 D36 1.75078 -0.01666 0.00000 -0.01298 -0.01100 1.73978 D37 0.26097 -0.01136 0.00000 0.22504 0.21748 0.47845 D38 -0.38592 -0.01574 0.00000 0.04477 0.05036 -0.33556 D39 -2.09817 -0.01835 0.00000 -0.01693 -0.01498 -2.11315 D40 2.69520 -0.01304 0.00000 0.22110 0.21351 2.90871 Item Value Threshold Converged? Maximum Force 0.020942 0.000450 NO RMS Force 0.007479 0.000300 NO Maximum Displacement 0.641340 0.001800 NO RMS Displacement 0.149610 0.001200 NO Predicted change in Energy= 3.150422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784881 0.609055 -0.750709 2 6 0 0.756385 -0.862807 -0.673147 3 6 0 1.844473 -1.483978 -0.059023 4 6 0 2.687662 -0.717639 0.765162 5 6 0 2.750780 0.665806 0.593189 6 6 0 1.962362 1.284237 -0.388508 7 1 0 2.115630 -2.503945 -0.330007 8 1 0 3.191659 -1.193089 1.606083 9 1 0 3.186416 1.283558 1.379882 10 1 0 2.418631 1.955663 -1.112766 11 16 0 -1.079997 -0.125449 0.691756 12 8 0 -2.329460 -0.565620 1.239108 13 8 0 -0.095890 0.306688 1.663292 14 6 0 -0.684179 -1.200271 -0.769296 15 1 0 -1.019101 -0.524882 -1.678825 16 1 0 -1.350242 -1.729673 -1.428898 17 6 0 -0.587613 1.246417 -0.460091 18 1 0 -0.442523 2.270431 -0.087419 19 1 0 -1.275967 1.325910 -1.312116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474179 0.000000 3 C 2.445803 1.395327 0.000000 4 C 2.771021 2.412392 1.406244 0.000000 5 C 2.382025 2.813872 2.422467 1.395521 0.000000 6 C 1.404821 2.478951 2.790246 2.421678 1.402779 7 H 3.411547 2.158385 1.089629 2.171982 3.361998 8 H 3.820310 3.351795 2.161504 1.089593 2.162364 9 H 3.280510 3.837559 3.395661 2.152075 1.091000 10 H 2.147924 3.301529 3.642961 3.278038 2.164333 11 S 2.469407 2.403946 3.310860 3.814621 3.912883 12 O 3.877931 3.642455 4.466569 5.041750 5.267111 13 O 2.587389 2.748279 3.152438 3.099040 3.062289 14 C 2.330696 1.482684 2.641791 3.735881 4.139753 15 H 2.324126 2.068316 3.426905 4.444133 4.559801 16 H 3.238570 2.400103 3.484699 4.705612 5.161932 17 C 1.540918 2.510089 3.678445 4.010759 3.548433 18 H 2.169480 3.405531 4.396220 4.410614 3.638026 19 H 2.253032 3.054377 4.382107 4.919506 4.503401 6 7 8 9 10 6 C 0.000000 7 H 3.791733 0.000000 8 H 3.409796 2.573835 0.000000 9 H 2.150701 4.291326 2.486961 0.000000 10 H 1.087908 4.537909 4.231353 2.693420 0.000000 11 S 3.522802 4.112575 4.496987 4.545448 4.452833 12 O 4.948822 5.096866 5.568764 5.819292 5.867925 13 O 3.066250 4.094352 3.613943 3.436296 4.092485 14 C 3.649926 3.119530 4.545832 5.076404 4.439067 15 H 3.718461 3.944938 5.382157 5.505680 4.276860 16 H 4.597761 3.717435 5.488888 6.127811 5.280723 17 C 2.551259 4.624895 4.950066 4.198830 3.156979 18 H 2.616621 5.421961 5.298226 4.036842 3.055588 19 H 3.367724 5.209151 5.900926 5.211671 3.753183 11 12 13 14 15 11 S 0.000000 12 O 1.433353 0.000000 13 O 1.448824 2.435094 0.000000 14 C 1.856499 2.672717 2.921385 0.000000 15 H 2.404768 3.198911 3.565609 1.181340 0.000000 16 H 2.672778 3.071180 3.909195 1.076560 1.274220 17 C 1.857744 3.033939 2.373529 2.468038 2.192942 18 H 2.598794 3.655597 2.653569 3.545296 3.267842 19 H 2.482006 3.346114 3.359233 2.650747 1.904177 16 17 18 19 16 H 0.000000 17 C 3.221382 0.000000 18 H 4.315594 1.099337 0.000000 19 H 3.058716 1.098225 1.756881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618646 0.697011 -0.889512 2 6 0 0.470310 -0.769355 -0.920670 3 6 0 1.443544 -1.516757 -0.256483 4 6 0 2.259667 -0.877502 0.693685 5 6 0 2.444682 0.504133 0.627864 6 6 0 1.804000 1.247594 -0.374425 7 1 0 1.660691 -2.536158 -0.574223 8 1 0 2.642566 -1.446147 1.540587 9 1 0 2.848584 1.031811 1.493139 10 1 0 2.377853 1.924043 -1.004229 11 16 0 -1.427059 0.028431 0.321299 12 8 0 -2.753380 -0.340925 0.719986 13 8 0 -0.510828 0.314177 1.406639 14 6 0 -0.975895 -0.979374 -1.171138 15 1 0 -1.169106 -0.221498 -2.056495 16 1 0 -1.613945 -1.408258 -1.924751 17 6 0 -0.722644 1.425943 -0.679685 18 1 0 -0.536175 2.408333 -0.222870 19 1 0 -1.317725 1.616811 -1.582761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0324991 0.9082852 0.8751701 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 353.1520788145 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.029185 0.001503 0.007964 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.102769382385 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0030 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 -0.013849222 -0.012614681 0.021493867 2 6 -0.003150116 0.027621982 0.006961908 3 6 0.004569686 -0.011047694 -0.017770313 4 6 -0.005830999 0.001305292 0.001425917 5 6 -0.006534648 -0.004807902 0.012489267 6 6 0.011781931 -0.012379135 -0.026173857 7 1 -0.007566500 -0.004318281 0.011256303 8 1 0.005586764 -0.001460806 -0.005518271 9 1 0.013107675 0.001343332 -0.008852650 10 1 -0.009572705 0.022785504 0.015772638 11 16 0.010200787 0.003404277 -0.005480419 12 8 -0.009279818 0.009822170 -0.010850223 13 8 -0.002242247 -0.021925416 0.020455385 14 6 0.008788930 0.051867156 -0.007447030 15 1 -0.002631984 0.000649900 -0.002717516 16 1 0.002888733 -0.045865218 0.019640059 17 6 0.004268953 -0.003976710 -0.029950239 18 1 -0.003929213 -0.004207956 0.006047370 19 1 0.003393992 0.003804189 -0.000782196 ------------------------------------------------------------------- Cartesian Forces: Max 0.051867156 RMS 0.014761569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030749284 RMS 0.008821254 Search for a saddle point. Step number 70 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.01053 0.01237 0.01346 0.01760 Eigenvalues --- 0.02327 0.02674 0.02762 0.03068 0.03173 Eigenvalues --- 0.03408 0.04861 0.05722 0.06263 0.07359 Eigenvalues --- 0.08535 0.09326 0.10027 0.10437 0.10544 Eigenvalues --- 0.11053 0.11872 0.13729 0.14504 0.15246 Eigenvalues --- 0.16050 0.16435 0.18627 0.21619 0.24906 Eigenvalues --- 0.25652 0.26219 0.26354 0.26476 0.26716 Eigenvalues --- 0.27578 0.28079 0.28924 0.36156 0.36867 Eigenvalues --- 0.41511 0.47061 0.48537 0.51815 0.52101 Eigenvalues --- 0.52251 0.52564 0.60893 0.68351 0.87957 Eigenvalues --- 7.14718 Eigenvectors required to have negative eigenvalues: D8 D6 D34 D22 D32 1 0.32447 0.30091 -0.28576 0.26957 -0.24982 D19 D7 D40 D21 D5 1 0.21409 0.21127 -0.19846 0.19644 0.18771 RFO step: Lambda0=4.544463763D-02 Lambda=-3.67587755D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.13222871 RMS(Int)= 0.00838143 Iteration 2 RMS(Cart)= 0.01152570 RMS(Int)= 0.00099336 Iteration 3 RMS(Cart)= 0.00008005 RMS(Int)= 0.00099013 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00099013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78580 -0.01190 0.00000 -0.00877 -0.00955 2.77625 R2 2.65473 0.00785 0.00000 0.00969 0.00857 2.66330 R3 2.91191 -0.00979 0.00000 -0.02050 -0.02050 2.89141 R4 2.63679 -0.00146 0.00000 0.00079 0.00126 2.63805 R5 2.80187 -0.00792 0.00000 0.00304 0.00304 2.80491 R6 2.65742 -0.00160 0.00000 0.00543 0.00666 2.66408 R7 2.05910 -0.00064 0.00000 -0.00427 -0.00427 2.05483 R8 2.63715 0.00239 0.00000 0.00412 0.00486 2.64201 R9 2.05903 -0.00104 0.00000 -0.00319 -0.00319 2.05585 R10 2.65087 0.00911 0.00000 0.01539 0.01488 2.66575 R11 2.06169 -0.00039 0.00000 -0.00274 -0.00274 2.05895 R12 2.05585 -0.00045 0.00000 -0.00524 -0.00524 2.05060 R13 2.70865 0.00093 0.00000 0.00661 0.00661 2.71525 R14 2.73788 0.00565 0.00000 0.00870 0.00870 2.74658 R15 3.50827 -0.00151 0.00000 -0.05205 -0.05205 3.45623 R16 2.23241 0.00321 0.00000 0.01568 0.01568 2.24809 R17 2.03440 0.00873 0.00000 0.03577 0.03577 2.07017 R18 2.07745 -0.00239 0.00000 0.00183 0.00183 2.07928 R19 2.07534 -0.00125 0.00000 -0.00540 -0.00540 2.06995 A1 2.07430 -0.00373 0.00000 -0.03865 -0.04271 2.03159 A2 1.96691 -0.00964 0.00000 -0.01065 -0.00944 1.95747 A3 2.09340 0.01778 0.00000 0.07003 0.07197 2.16537 A4 2.04043 0.01120 0.00000 0.02749 0.02478 2.06522 A5 1.81586 -0.00640 0.00000 -0.03842 -0.03721 1.77864 A6 2.32523 -0.00302 0.00000 -0.00258 -0.00164 2.32358 A7 2.07479 -0.00332 0.00000 -0.02767 -0.02910 2.04569 A8 2.09592 0.00197 0.00000 0.01334 0.01325 2.10916 A9 2.10210 0.00129 0.00000 0.00618 0.00600 2.10811 A10 2.08878 0.00067 0.00000 -0.00266 -0.00339 2.08539 A11 2.08505 -0.00044 0.00000 -0.00148 -0.00118 2.08387 A12 2.10223 -0.00010 0.00000 0.00282 0.00319 2.10541 A13 2.09193 0.00041 0.00000 -0.00605 -0.00856 2.08337 A14 2.08349 0.00030 0.00000 0.00910 0.01029 2.09378 A15 2.07079 0.00029 0.00000 -0.00511 -0.00388 2.06691 A16 2.02599 -0.00141 0.00000 -0.03075 -0.03519 1.99080 A17 2.06748 0.00360 0.00000 0.02544 0.02647 2.09394 A18 2.09701 0.00012 0.00000 -0.01793 -0.01698 2.08003 A19 2.01266 -0.00145 0.00000 -0.02492 -0.02489 1.98777 A20 1.88451 -0.00446 0.00000 -0.00873 -0.00871 1.87580 A21 2.15988 0.00139 0.00000 0.03994 0.03996 2.19984 A22 1.59514 0.02302 0.00000 0.04963 0.04983 1.64497 A23 1.76732 -0.01115 0.00000 -0.07189 -0.07122 1.69610 A24 2.42307 -0.01729 0.00000 -0.18862 -0.18865 2.23442 A25 1.78695 0.00381 0.00000 -0.02788 -0.02618 1.76077 A26 2.25878 -0.00442 0.00000 0.13817 0.13809 2.39687 A27 1.19610 0.00982 0.00000 0.05185 0.05319 1.24929 A28 1.90887 0.00766 0.00000 0.01080 0.01071 1.91958 A29 2.02851 -0.00284 0.00000 0.01665 0.01657 2.04508 A30 1.85282 -0.00080 0.00000 -0.00598 -0.00613 1.84669 D1 0.15674 -0.00072 0.00000 0.14608 0.14577 0.30252 D2 2.89206 0.00123 0.00000 0.11873 0.11845 3.01051 D3 -2.42638 -0.01398 0.00000 0.08715 0.08776 -2.33862 D4 0.30894 -0.01204 0.00000 0.05979 0.06043 0.36937 D5 -0.53134 0.00612 0.00000 -0.18187 -0.17958 -0.71092 D6 2.16234 0.01136 0.00000 -0.23956 -0.23927 1.92306 D7 2.01084 0.01088 0.00000 -0.14803 -0.14640 1.86444 D8 -1.57867 0.01612 0.00000 -0.20572 -0.20610 -1.78477 D9 2.69976 -0.00431 0.00000 -0.10276 -0.10329 2.59646 D10 -1.48669 -0.00139 0.00000 -0.09072 -0.09114 -1.57783 D11 0.12340 -0.00998 0.00000 -0.12350 -0.12307 0.00033 D12 2.22015 -0.00706 0.00000 -0.11145 -0.11092 2.10923 D13 0.31095 -0.00446 0.00000 -0.03402 -0.03463 0.27632 D14 -2.67707 -0.00415 0.00000 0.02535 0.02490 -2.65217 D15 -2.27658 -0.00802 0.00000 0.00976 0.00970 -2.26688 D16 1.01858 -0.00771 0.00000 0.06914 0.06923 1.08781 D17 -0.98223 -0.01027 0.00000 -0.08955 -0.08885 -1.07108 D18 0.81407 -0.00232 0.00000 -0.11272 -0.11278 0.70129 D19 2.03878 0.00344 0.00000 -0.07764 -0.07748 1.96130 D20 1.65456 -0.00306 0.00000 -0.11564 -0.11547 1.53909 D21 -2.83232 0.00488 0.00000 -0.13880 -0.13940 -2.97172 D22 -1.60761 0.01065 0.00000 -0.10373 -0.10410 -1.71171 D23 -0.40444 0.00633 0.00000 -0.03898 -0.03931 -0.44375 D24 2.60975 0.00747 0.00000 -0.05055 -0.05081 2.55895 D25 2.58302 0.00607 0.00000 -0.09793 -0.09814 2.48488 D26 -0.68597 0.00721 0.00000 -0.10951 -0.10964 -0.79561 D27 0.01304 -0.00059 0.00000 0.00480 0.00468 0.01772 D28 2.86208 0.00331 0.00000 -0.00402 -0.00415 2.85793 D29 -2.99988 -0.00171 0.00000 0.01682 0.01665 -2.98323 D30 -0.15084 0.00218 0.00000 0.00799 0.00782 -0.14302 D31 0.44978 -0.00465 0.00000 0.11139 0.11134 0.56113 D32 -2.23585 -0.01092 0.00000 0.15840 0.15862 -2.07722 D33 -2.40137 -0.00851 0.00000 0.11778 0.11765 -2.28372 D34 1.19618 -0.01478 0.00000 0.16479 0.16493 1.36112 D35 -2.76582 -0.01373 0.00000 -0.05207 -0.05227 -2.81808 D36 1.73978 -0.00785 0.00000 0.01230 0.01214 1.75192 D37 0.47845 -0.02373 0.00000 -0.02828 -0.02791 0.45054 D38 -0.33556 -0.02075 0.00000 -0.05710 -0.05731 -0.39287 D39 -2.11315 -0.01487 0.00000 0.00727 0.00710 -2.10604 D40 2.90871 -0.03075 0.00000 -0.03331 -0.03295 2.87575 Item Value Threshold Converged? Maximum Force 0.030749 0.000450 NO RMS Force 0.008821 0.000300 NO Maximum Displacement 0.478146 0.001800 NO RMS Displacement 0.135706 0.001200 NO Predicted change in Energy= 7.862612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777104 0.620330 -0.764961 2 6 0 0.763220 -0.845319 -0.664889 3 6 0 1.826361 -1.475037 -0.015284 4 6 0 2.656969 -0.670199 0.790806 5 6 0 2.761732 0.697544 0.520682 6 6 0 2.016952 1.252023 -0.541296 7 1 0 2.119977 -2.488072 -0.279709 8 1 0 3.102544 -1.093655 1.688408 9 1 0 3.174225 1.370546 1.271709 10 1 0 2.541694 1.723583 -1.365790 11 16 0 -1.121369 -0.208898 0.747156 12 8 0 -2.415982 -0.660013 1.177281 13 8 0 -0.219695 0.119231 1.838838 14 6 0 -0.687155 -1.145274 -0.762726 15 1 0 -0.947655 -0.346616 -1.605055 16 1 0 -1.217143 -1.657363 -1.573261 17 6 0 -0.576119 1.236195 -0.403563 18 1 0 -0.428973 2.228632 0.048201 19 1 0 -1.292782 1.382771 -1.218879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469127 0.000000 3 C 2.460390 1.395994 0.000000 4 C 2.760393 2.394994 1.409771 0.000000 5 C 2.365923 2.789275 2.425343 1.398093 0.000000 6 C 1.409356 2.446622 2.783859 2.424676 1.410653 7 H 3.420664 2.165131 1.087369 2.176930 3.346734 8 H 3.790044 3.327479 2.162559 1.087907 2.165210 9 H 3.233735 3.804394 3.401533 2.159505 1.089552 10 H 2.166088 3.202107 3.544960 3.224033 2.158691 11 S 2.564823 2.439380 3.297504 3.806644 3.993921 12 O 3.950618 3.679029 4.481512 5.087662 5.392848 13 O 2.832751 2.857468 3.188385 3.161766 3.310723 14 C 2.293778 1.484295 2.642948 3.717838 4.115573 15 H 2.148380 2.014872 3.390556 4.340296 4.400975 16 H 3.133410 2.325166 3.423953 4.644572 5.075592 17 C 1.530069 2.488939 3.643274 3.938745 3.505085 18 H 2.168523 3.373276 4.336787 4.298572 3.570444 19 H 2.252063 3.081953 4.398268 4.884061 4.464829 6 7 8 9 10 6 C 0.000000 7 H 3.750647 0.000000 8 H 3.413546 2.604481 0.000000 9 H 2.154140 4.290369 2.500212 0.000000 10 H 1.085132 4.369835 4.192793 2.735166 0.000000 11 S 3.693705 4.093338 4.417035 4.606727 4.649414 12 O 5.124480 5.102896 5.559085 5.948320 6.060305 13 O 3.457000 4.093939 3.539914 3.661436 4.524252 14 C 3.620533 3.149032 4.513595 5.037711 4.361134 15 H 3.532155 3.968973 5.273431 5.311714 4.064299 16 H 4.470889 3.674197 5.442054 6.045346 5.059911 17 C 2.596775 4.599395 4.830849 4.109704 3.299119 18 H 2.698856 5.371403 5.118543 3.900810 3.328559 19 H 3.380910 5.245226 5.822706 5.114424 3.852394 11 12 13 14 15 11 S 0.000000 12 O 1.436849 0.000000 13 O 1.453429 2.422511 0.000000 14 C 1.828957 2.643473 2.930124 0.000000 15 H 2.362634 3.161581 3.550681 1.189636 0.000000 16 H 2.737071 3.161868 3.974118 1.095486 1.338542 17 C 1.926070 3.078923 2.530417 2.410958 2.021611 18 H 2.628594 3.683381 2.774843 3.479584 3.103899 19 H 2.535367 3.343072 3.478173 2.639294 1.805277 16 17 18 19 16 H 0.000000 17 C 3.186187 0.000000 18 H 4.283844 1.100307 0.000000 19 H 3.061654 1.095368 1.751325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699973 1.016541 -0.511328 2 6 0 0.511128 -0.303876 -1.127097 3 6 0 1.399782 -1.325878 -0.788563 4 6 0 2.196259 -1.133801 0.358688 5 6 0 2.486982 0.165627 0.784873 6 6 0 1.959715 1.262093 0.070945 7 1 0 1.613275 -2.132685 -1.485596 8 1 0 2.465820 -1.991435 0.971341 9 1 0 2.864804 0.336135 1.792494 10 1 0 2.640763 1.970654 -0.389084 11 16 0 -1.466734 -0.100476 0.286149 12 8 0 -2.849675 -0.483529 0.358831 13 8 0 -0.691787 -0.467606 1.459660 14 6 0 -0.936481 -0.284936 -1.454509 15 1 0 -0.990025 0.843786 -1.826469 16 1 0 -1.404127 -0.268686 -2.445031 17 6 0 -0.613705 1.603944 0.008593 18 1 0 -0.421091 2.234500 0.889487 19 1 0 -1.191891 2.226144 -0.683071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377236 0.8761897 0.8521488 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 351.3122728830 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975568 -0.218464 0.017041 0.015803 Ang= -25.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.120218862238 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0035 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 -0.006021443 -0.010013827 0.025339055 2 6 -0.004936461 0.025328481 0.016083551 3 6 0.006949749 -0.005480087 -0.020502205 4 6 -0.006336775 0.005007336 0.002529182 5 6 -0.008957267 -0.009255993 0.010414882 6 6 0.006558256 -0.014206539 -0.015406998 7 1 -0.008506886 -0.005193706 0.012096975 8 1 0.006725736 -0.002171462 -0.004823025 9 1 0.015122343 -0.000021693 -0.009035923 10 1 -0.008494827 0.029119937 0.011392874 11 16 0.011611113 0.006894878 -0.012151821 12 8 -0.005902206 0.012873239 -0.010870138 13 8 -0.003833666 -0.015734174 -0.003228366 14 6 0.013099204 0.034358439 -0.018999896 15 1 -0.014450781 -0.011473809 -0.006383308 16 1 0.000682088 -0.035815526 0.025281995 17 6 0.006179686 -0.001083765 -0.005333619 18 1 -0.002006264 -0.004802636 0.003510083 19 1 0.002518402 0.001670907 0.000086702 ------------------------------------------------------------------- Cartesian Forces: Max 0.035815526 RMS 0.013087903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030510994 RMS 0.009337401 Search for a saddle point. Step number 71 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00677 0.00885 0.01071 0.01336 0.01786 Eigenvalues --- 0.02342 0.02645 0.02739 0.03038 0.03136 Eigenvalues --- 0.03230 0.05053 0.05961 0.06423 0.07951 Eigenvalues --- 0.08509 0.09608 0.10108 0.10416 0.10568 Eigenvalues --- 0.10953 0.12009 0.14004 0.14353 0.15509 Eigenvalues --- 0.16060 0.16608 0.18525 0.21641 0.25040 Eigenvalues --- 0.25629 0.26254 0.26355 0.26469 0.26734 Eigenvalues --- 0.27558 0.28053 0.28902 0.36145 0.36931 Eigenvalues --- 0.41562 0.47017 0.48526 0.51163 0.51849 Eigenvalues --- 0.52199 0.52482 0.63524 0.68404 0.87682 Eigenvalues --- 7.07577 Eigenvectors required to have negative eigenvalues: D6 D8 D34 D32 D5 1 -0.38441 -0.35732 0.26963 0.25832 -0.23790 D1 D11 D12 D7 D3 1 0.22447 -0.21626 -0.21102 -0.21082 0.18995 RFO step: Lambda0=1.822438177D-02 Lambda=-5.64132569D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.17591703 RMS(Int)= 0.03723366 Iteration 2 RMS(Cart)= 0.04472782 RMS(Int)= 0.00261818 Iteration 3 RMS(Cart)= 0.00191434 RMS(Int)= 0.00216810 Iteration 4 RMS(Cart)= 0.00000394 RMS(Int)= 0.00216810 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00216810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77625 -0.00517 0.00000 -0.01787 -0.01921 2.75704 R2 2.66330 0.00557 0.00000 0.01419 0.01329 2.67659 R3 2.89141 -0.00803 0.00000 -0.04012 -0.04012 2.85129 R4 2.63805 0.00111 0.00000 0.01153 0.01087 2.64892 R5 2.80491 0.00236 0.00000 0.01137 0.01137 2.81628 R6 2.66408 -0.00209 0.00000 -0.00033 0.00029 2.66437 R7 2.05483 -0.00040 0.00000 0.00255 0.00255 2.05738 R8 2.64201 -0.00407 0.00000 -0.01261 -0.01111 2.63090 R9 2.05585 -0.00038 0.00000 -0.00226 -0.00226 2.05358 R10 2.66575 0.00648 0.00000 0.01970 0.02053 2.68628 R11 2.05895 -0.00052 0.00000 -0.00149 -0.00149 2.05746 R12 2.05060 -0.00011 0.00000 -0.01307 -0.01307 2.03754 R13 2.71525 -0.00198 0.00000 -0.00270 -0.00270 2.71255 R14 2.74658 -0.00836 0.00000 -0.02259 -0.02259 2.72399 R15 3.45623 -0.02005 0.00000 -0.06978 -0.06978 3.38645 R16 2.24809 -0.00002 0.00000 -0.01197 -0.01197 2.23612 R17 2.07017 -0.00229 0.00000 -0.00757 -0.00757 2.06260 R18 2.07928 -0.00316 0.00000 0.00007 0.00007 2.07935 R19 2.06995 -0.00149 0.00000 -0.01081 -0.01081 2.05913 A1 2.03159 0.00833 0.00000 0.02275 0.01282 2.04441 A2 1.95747 -0.01221 0.00000 -0.00784 -0.00527 1.95220 A3 2.16537 0.00262 0.00000 0.03434 0.03654 2.20190 A4 2.06522 -0.00555 0.00000 -0.05977 -0.06678 1.99844 A5 1.77864 -0.00244 0.00000 0.08124 0.08194 1.86059 A6 2.32358 0.00661 0.00000 -0.06598 -0.06368 2.25991 A7 2.04569 0.00589 0.00000 0.02780 0.02234 2.06803 A8 2.10916 -0.00281 0.00000 -0.02186 -0.02140 2.08777 A9 2.10811 -0.00311 0.00000 -0.02269 -0.02121 2.08690 A10 2.08539 0.00167 0.00000 -0.01054 -0.01119 2.07420 A11 2.08387 -0.00059 0.00000 0.00485 0.00511 2.08899 A12 2.10541 -0.00103 0.00000 0.00631 0.00642 2.11184 A13 2.08337 0.00167 0.00000 0.01030 0.00924 2.09261 A14 2.09378 -0.00202 0.00000 -0.00264 -0.00301 2.09077 A15 2.06691 0.00069 0.00000 0.00087 0.00140 2.06832 A16 1.99080 -0.00390 0.00000 -0.08085 -0.08688 1.90392 A17 2.09394 0.00158 0.00000 0.00023 -0.00083 2.09312 A18 2.08003 0.00522 0.00000 0.03335 0.03351 2.11354 A19 1.98777 0.00676 0.00000 0.07636 0.07709 2.06486 A20 1.87580 0.00440 0.00000 0.03781 0.03838 1.91418 A21 2.19984 -0.01170 0.00000 -0.12438 -0.12384 2.07600 A22 1.64497 -0.01074 0.00000 -0.00334 -0.00516 1.63981 A23 1.69610 0.00672 0.00000 0.07922 0.07834 1.77443 A24 2.23442 0.01119 0.00000 0.03744 0.03535 2.26976 A25 1.76077 -0.01096 0.00000 -0.06467 -0.06376 1.69700 A26 2.39687 -0.00090 0.00000 -0.02125 -0.02329 2.37357 A27 1.24929 0.00314 0.00000 0.07731 0.07567 1.32496 A28 1.91958 0.00408 0.00000 0.00580 0.00577 1.92534 A29 2.04508 -0.00180 0.00000 0.01972 0.01969 2.06477 A30 1.84669 0.00034 0.00000 -0.01358 -0.01364 1.83305 D1 0.30252 0.00366 0.00000 0.27654 0.27615 0.57867 D2 3.01051 0.00349 0.00000 0.18511 0.18428 -3.08840 D3 -2.33862 0.00530 0.00000 0.17906 0.17870 -2.15993 D4 0.36937 0.00513 0.00000 0.08763 0.08682 0.45619 D5 -0.71092 0.00744 0.00000 -0.20717 -0.20911 -0.92003 D6 1.92306 0.01463 0.00000 -0.29183 -0.29354 1.62952 D7 1.86444 0.00125 0.00000 -0.11065 -0.11058 1.75386 D8 -1.78477 0.00844 0.00000 -0.19531 -0.19501 -1.97978 D9 2.59646 -0.00504 0.00000 -0.25074 -0.25201 2.34445 D10 -1.57783 -0.00258 0.00000 -0.24983 -0.25105 -1.82888 D11 0.00033 -0.00466 0.00000 -0.35168 -0.35046 -0.35013 D12 2.10923 -0.00219 0.00000 -0.35076 -0.34950 1.75973 D13 0.27632 -0.00953 0.00000 -0.15228 -0.14758 0.12874 D14 -2.65217 -0.00906 0.00000 -0.06262 -0.05770 -2.70987 D15 -2.26688 -0.00471 0.00000 -0.07146 -0.07361 -2.34049 D16 1.08781 -0.00424 0.00000 0.01819 0.01627 1.10408 D17 -1.07108 0.03051 0.00000 0.12101 0.12132 -0.94976 D18 0.70129 0.01855 0.00000 0.06307 0.06335 0.76464 D19 1.96130 0.02647 0.00000 0.21905 0.22250 2.18380 D20 1.53909 0.02490 0.00000 0.02233 0.01994 1.55903 D21 -2.97172 0.01294 0.00000 -0.03562 -0.03803 -3.00975 D22 -1.71171 0.02086 0.00000 0.12036 0.12112 -1.59060 D23 -0.44375 0.00782 0.00000 -0.00898 -0.00616 -0.44991 D24 2.55895 0.00815 0.00000 -0.00346 -0.00282 2.55612 D25 2.48488 0.00738 0.00000 -0.09848 -0.09602 2.38886 D26 -0.79561 0.00771 0.00000 -0.09296 -0.09269 -0.88829 D27 0.01772 -0.00010 0.00000 0.04854 0.04764 0.06535 D28 2.85793 0.00128 0.00000 0.08073 0.07817 2.93610 D29 -2.98323 -0.00048 0.00000 0.04309 0.04439 -2.93885 D30 -0.14302 0.00091 0.00000 0.07529 0.07492 -0.06810 D31 0.56113 -0.01118 0.00000 0.03417 0.02949 0.59061 D32 -2.07722 -0.01719 0.00000 0.12814 0.12646 -1.95077 D33 -2.28372 -0.01207 0.00000 0.00311 0.00013 -2.28359 D34 1.36112 -0.01808 0.00000 0.09708 0.09710 1.45822 D35 -2.81808 -0.01404 0.00000 -0.22711 -0.22832 -3.04641 D36 1.75192 -0.01759 0.00000 -0.30087 -0.30070 1.45122 D37 0.45054 -0.01058 0.00000 -0.34798 -0.34650 0.10404 D38 -0.39287 -0.01076 0.00000 -0.19727 -0.19878 -0.59164 D39 -2.10604 -0.01431 0.00000 -0.27104 -0.27116 -2.37720 D40 2.87575 -0.00730 0.00000 -0.31814 -0.31695 2.55880 Item Value Threshold Converged? Maximum Force 0.030511 0.000450 NO RMS Force 0.009337 0.000300 NO Maximum Displacement 0.872758 0.001800 NO RMS Displacement 0.203528 0.001200 NO Predicted change in Energy=-3.348748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786709 0.643023 -0.701125 2 6 0 0.762638 -0.815700 -0.690147 3 6 0 1.794457 -1.408587 0.050617 4 6 0 2.632256 -0.577122 0.821752 5 6 0 2.793410 0.752329 0.441170 6 6 0 2.056833 1.268505 -0.659613 7 1 0 2.115142 -2.421199 -0.188298 8 1 0 3.035044 -0.942744 1.762507 9 1 0 3.274101 1.454877 1.119969 10 1 0 2.549208 1.547672 -1.577320 11 16 0 -1.195160 -0.237966 0.588140 12 8 0 -2.582342 -0.489193 0.858399 13 8 0 -0.298763 -0.079537 1.705828 14 6 0 -0.666605 -1.218984 -0.815289 15 1 0 -1.048856 -0.485912 -1.661869 16 1 0 -1.149602 -1.877912 -1.539072 17 6 0 -0.511352 1.229898 -0.203921 18 1 0 -0.314027 2.043574 0.510045 19 1 0 -1.199186 1.655386 -0.934107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458963 0.000000 3 C 2.406195 1.401748 0.000000 4 C 2.685880 2.416244 1.409926 0.000000 5 C 2.311630 2.804038 2.412467 1.392211 0.000000 6 C 1.416391 2.453525 2.782101 2.435548 1.421516 7 H 3.378932 2.158413 1.088716 2.165232 3.305685 8 H 3.693122 3.345966 2.164863 1.086709 2.162774 9 H 3.187884 3.839204 3.395921 2.151724 1.088763 10 H 2.166220 3.092643 3.458221 3.205807 2.183233 11 S 2.523124 2.408478 3.255318 3.849509 4.112295 12 O 3.881306 3.700471 4.544685 5.215468 5.533007 13 O 2.737474 2.721985 2.981219 3.101622 3.442803 14 C 2.364789 1.490313 2.615831 3.738232 4.175700 15 H 2.359412 2.081950 3.445050 4.441541 4.551816 16 H 3.287334 2.346407 3.378588 4.644136 5.136815 17 C 1.508840 2.458441 3.513281 3.768235 3.400833 18 H 2.154089 3.282547 4.071141 3.955477 3.365743 19 H 2.241192 3.164575 4.395397 4.769390 4.318301 6 7 8 9 10 6 C 0.000000 7 H 3.720141 0.000000 8 H 3.422453 2.614898 0.000000 9 H 2.164114 4.251907 2.493710 0.000000 10 H 1.078218 4.227261 4.194360 2.794539 0.000000 11 S 3.794970 4.040726 4.446401 4.808622 4.679531 12 O 5.188044 5.185998 5.707727 6.176224 6.034431 13 O 3.600189 3.859797 3.444215 3.932304 4.640884 14 C 3.691741 3.094601 4.519243 5.140420 4.310050 15 H 3.705105 3.990944 5.349140 5.494838 4.133846 16 H 4.577620 3.574675 5.411675 6.143868 5.041555 17 C 2.608585 4.497691 4.600450 4.016584 3.369604 18 H 2.754961 5.130569 4.658652 3.686900 3.577866 19 H 3.290392 5.306557 5.652496 4.926431 3.804705 11 12 13 14 15 11 S 0.000000 12 O 1.435419 0.000000 13 O 1.441475 2.469956 0.000000 14 C 1.792033 2.646484 2.791000 0.000000 15 H 2.268353 2.950143 3.474070 1.183304 0.000000 16 H 2.686360 3.119159 3.806238 1.091481 1.401032 17 C 1.802658 2.893579 2.325285 2.528813 2.314850 18 H 2.447022 3.417822 2.436745 3.539083 3.414013 19 H 2.429410 3.118561 3.284809 2.925708 2.266583 16 17 18 19 16 H 0.000000 17 C 3.442160 0.000000 18 H 4.502789 1.100342 0.000000 19 H 3.585057 1.089646 1.737748 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696984 0.828152 -0.665528 2 6 0 0.490449 -0.579715 -0.987747 3 6 0 1.363851 -1.459898 -0.334029 4 6 0 2.220143 -0.943156 0.659768 5 6 0 2.581693 0.400075 0.602643 6 6 0 2.025109 1.241704 -0.398648 7 1 0 1.577499 -2.432206 -0.774794 8 1 0 2.481348 -1.557077 1.517562 9 1 0 3.078219 0.863306 1.453692 10 1 0 2.634866 1.639141 -1.194131 11 16 0 -1.494532 -0.017829 0.255193 12 8 0 -2.921789 -0.120496 0.368436 13 8 0 -0.697733 -0.234379 1.436746 14 6 0 -0.959036 -0.737837 -1.296005 15 1 0 -1.163301 0.207717 -1.977483 16 1 0 -1.448054 -1.148891 -2.181006 17 6 0 -0.559824 1.473226 -0.135518 18 1 0 -0.332678 2.076716 0.756085 19 1 0 -1.115419 2.140252 -0.794091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2124419 0.8658049 0.8354320 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 352.9159057270 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991683 0.128473 -0.004139 0.006501 Ang= 14.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.108232772440 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0031 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 -0.008533838 -0.009338738 0.001184775 2 6 0.000316351 0.014589084 0.027923322 3 6 0.014125497 -0.011394121 -0.029059451 4 6 -0.007311280 0.001405287 0.004218419 5 6 -0.005844952 0.001248535 0.003695915 6 6 0.004326617 -0.025141168 0.002212944 7 1 -0.009575854 -0.006471811 0.013463587 8 1 0.006628964 -0.003147726 -0.004186384 9 1 0.014124655 -0.000797563 -0.009470558 10 1 -0.004371992 0.033948903 0.007880541 11 16 0.008040189 -0.010793755 0.018096077 12 8 -0.005925539 0.009028284 -0.008274508 13 8 -0.004209884 -0.025637926 0.027739639 14 6 -0.000897048 0.051405138 -0.031896459 15 1 -0.001160445 -0.010390507 -0.003901092 16 1 0.007653991 -0.030139500 0.024915761 17 6 -0.012164419 0.012244314 -0.040420277 18 1 0.002800265 0.002844986 0.002205993 19 1 0.001978723 0.006538285 -0.006328244 ------------------------------------------------------------------- Cartesian Forces: Max 0.051405138 RMS 0.015985966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044969694 RMS 0.014344650 Search for a saddle point. Step number 72 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00481 0.00768 0.01070 0.01350 0.01740 Eigenvalues --- 0.02272 0.02656 0.02756 0.03037 0.03123 Eigenvalues --- 0.03479 0.05169 0.06195 0.06592 0.08009 Eigenvalues --- 0.08249 0.09551 0.09934 0.10433 0.10571 Eigenvalues --- 0.10815 0.12074 0.13962 0.14316 0.15529 Eigenvalues --- 0.16116 0.16779 0.18746 0.21780 0.25059 Eigenvalues --- 0.25692 0.26265 0.26344 0.26457 0.26735 Eigenvalues --- 0.27515 0.28058 0.28937 0.36410 0.37052 Eigenvalues --- 0.41626 0.47008 0.48545 0.50607 0.51619 Eigenvalues --- 0.52233 0.52483 0.65911 0.68527 0.89521 Eigenvalues --- 6.99229 Eigenvectors required to have negative eigenvalues: D40 D37 D39 D22 D38 1 -0.43493 -0.38625 -0.28424 0.25301 -0.24823 D36 D19 D35 D12 D11 1 -0.23556 0.20465 -0.19955 -0.18776 -0.16808 RFO step: Lambda0=5.338279956D-02 Lambda=-4.02006820D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18667303 RMS(Int)= 0.04166925 Iteration 2 RMS(Cart)= 0.05133311 RMS(Int)= 0.00275283 Iteration 3 RMS(Cart)= 0.00230659 RMS(Int)= 0.00196094 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00196094 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00196094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75704 0.01586 0.00000 0.02565 0.02452 2.78156 R2 2.67659 0.01044 0.00000 0.00597 0.00529 2.68188 R3 2.85129 0.00009 0.00000 0.02619 0.02619 2.87748 R4 2.64892 -0.00011 0.00000 -0.00344 -0.00385 2.64507 R5 2.81628 -0.00113 0.00000 -0.01815 -0.01815 2.79813 R6 2.66437 0.00177 0.00000 -0.00630 -0.00564 2.65873 R7 2.05738 0.00024 0.00000 0.00088 0.00088 2.05826 R8 2.63090 0.00508 0.00000 -0.00074 0.00041 2.63131 R9 2.05358 -0.00011 0.00000 -0.00028 -0.00028 2.05331 R10 2.68628 0.00166 0.00000 -0.00714 -0.00666 2.67962 R11 2.05746 -0.00018 0.00000 0.00179 0.00179 2.05925 R12 2.03754 0.00009 0.00000 0.00359 0.00359 2.04112 R13 2.71255 0.00259 0.00000 -0.00707 -0.00707 2.70548 R14 2.72399 0.01607 0.00000 0.01135 0.01135 2.73534 R15 3.38645 0.01503 0.00000 0.07043 0.07043 3.45689 R16 2.23612 -0.00327 0.00000 0.02751 0.02751 2.26363 R17 2.06260 -0.00171 0.00000 0.00350 0.00350 2.06610 R18 2.07935 0.00404 0.00000 -0.01451 -0.01451 2.06483 R19 2.05913 0.00554 0.00000 0.00652 0.00652 2.06565 A1 2.04441 -0.01799 0.00000 0.02012 0.01389 2.05830 A2 1.95220 0.03102 0.00000 -0.01223 -0.01027 1.94193 A3 2.20190 -0.00857 0.00000 -0.03325 -0.03113 2.17078 A4 1.99844 0.01563 0.00000 0.02845 0.02399 2.02243 A5 1.86059 0.01354 0.00000 -0.04542 -0.04320 1.81739 A6 2.25991 -0.02288 0.00000 0.03718 0.03897 2.29888 A7 2.06803 -0.00401 0.00000 0.00888 0.00554 2.07357 A8 2.08777 0.00343 0.00000 0.00077 0.00185 2.08962 A9 2.08690 0.00163 0.00000 0.00100 0.00245 2.08935 A10 2.07420 0.00042 0.00000 0.00369 0.00294 2.07713 A11 2.08899 -0.00026 0.00000 0.00052 0.00067 2.08966 A12 2.11184 0.00040 0.00000 -0.00086 -0.00071 2.11112 A13 2.09261 -0.00052 0.00000 0.00391 0.00288 2.09549 A14 2.09077 0.00273 0.00000 -0.00442 -0.00450 2.08627 A15 2.06832 -0.00009 0.00000 -0.00707 -0.00659 2.06173 A16 1.90392 0.01166 0.00000 0.05175 0.04801 1.95193 A17 2.09312 0.00414 0.00000 -0.01833 -0.01903 2.07408 A18 2.11354 -0.01152 0.00000 0.01003 0.01049 2.12403 A19 2.06486 -0.00448 0.00000 -0.03368 -0.03395 2.03092 A20 1.91418 -0.00538 0.00000 -0.01877 -0.01898 1.89520 A21 2.07600 0.00030 0.00000 0.07753 0.07733 2.15334 A22 1.63981 0.03474 0.00000 -0.04451 -0.04895 1.59087 A23 1.77443 -0.00709 0.00000 -0.05405 -0.05012 1.72432 A24 2.26976 -0.01812 0.00000 0.06823 0.06226 2.33202 A25 1.69700 0.02483 0.00000 0.03047 0.02835 1.72536 A26 2.37357 -0.01640 0.00000 -0.02510 -0.02823 2.34535 A27 1.32496 0.00000 0.00000 -0.10217 -0.09896 1.22600 A28 1.92534 -0.00340 0.00000 0.03141 0.03150 1.95684 A29 2.06477 -0.00818 0.00000 -0.02195 -0.02187 2.04289 A30 1.83305 0.00159 0.00000 -0.00145 -0.00131 1.83174 D1 0.57867 -0.01537 0.00000 -0.21378 -0.21398 0.36469 D2 -3.08840 -0.01490 0.00000 -0.17353 -0.17331 3.02148 D3 -2.15993 -0.02372 0.00000 -0.14819 -0.14813 -2.30805 D4 0.45619 -0.02325 0.00000 -0.10794 -0.10746 0.34873 D5 -0.92003 0.01233 0.00000 0.15966 0.16044 -0.75958 D6 1.62952 0.01487 0.00000 0.23140 0.23047 1.85999 D7 1.75386 0.03167 0.00000 0.09175 0.09273 1.84659 D8 -1.97978 0.03421 0.00000 0.16349 0.16275 -1.81703 D9 2.34445 0.00480 0.00000 0.25953 0.25923 2.60368 D10 -1.82888 -0.00208 0.00000 0.26767 0.26727 -1.56161 D11 -0.35013 -0.00317 0.00000 0.31669 0.31709 -0.03303 D12 1.75973 -0.01005 0.00000 0.32483 0.32513 2.08486 D13 0.12874 0.00430 0.00000 0.11945 0.12102 0.24977 D14 -2.70987 0.00017 0.00000 0.08050 0.08213 -2.62774 D15 -2.34049 -0.01457 0.00000 0.09935 0.09900 -2.24149 D16 1.10408 -0.01869 0.00000 0.06040 0.06010 1.16418 D17 -0.94976 -0.04497 0.00000 -0.06726 -0.06404 -1.01380 D18 0.76464 -0.01260 0.00000 -0.05112 -0.04805 0.71659 D19 2.18380 -0.01986 0.00000 -0.22359 -0.22741 1.95639 D20 1.55903 -0.02532 0.00000 -0.02930 -0.02773 1.53130 D21 -3.00975 0.00704 0.00000 -0.01316 -0.01174 -3.02149 D22 -1.59060 -0.00022 0.00000 -0.18563 -0.19110 -1.78169 D23 -0.44991 -0.00034 0.00000 0.00367 0.00484 -0.44507 D24 2.55612 0.00436 0.00000 0.03128 0.03136 2.58749 D25 2.38886 0.00411 0.00000 0.04256 0.04362 2.43248 D26 -0.88829 0.00880 0.00000 0.07017 0.07015 -0.81814 D27 0.06535 -0.00067 0.00000 -0.05280 -0.05359 0.01176 D28 2.93610 0.00822 0.00000 -0.08579 -0.08717 2.84892 D29 -2.93885 -0.00537 0.00000 -0.08090 -0.08057 -3.01941 D30 -0.06810 0.00352 0.00000 -0.11389 -0.11415 -0.18225 D31 0.59061 0.00436 0.00000 -0.01532 -0.01704 0.57358 D32 -1.95077 -0.00461 0.00000 -0.07697 -0.07812 -2.02889 D33 -2.28359 -0.00485 0.00000 0.01687 0.01579 -2.26780 D34 1.45822 -0.01382 0.00000 -0.04477 -0.04530 1.41292 D35 -3.04641 -0.00291 0.00000 0.23726 0.24013 -2.80628 D36 1.45122 -0.00322 0.00000 0.29545 0.29630 1.74752 D37 0.10404 -0.03059 0.00000 0.40878 0.40492 0.50896 D38 -0.59164 -0.01713 0.00000 0.25197 0.25494 -0.33671 D39 -2.37720 -0.01744 0.00000 0.31016 0.31111 -2.06609 D40 2.55880 -0.04481 0.00000 0.42350 0.41973 2.97853 Item Value Threshold Converged? Maximum Force 0.044970 0.000450 NO RMS Force 0.014345 0.000300 NO Maximum Displacement 0.781076 0.001800 NO RMS Displacement 0.212190 0.001200 NO Predicted change in Energy= 2.057554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783610 0.621592 -0.749486 2 6 0 0.752354 -0.849142 -0.698785 3 6 0 1.805459 -1.459069 -0.007302 4 6 0 2.617588 -0.668044 0.825888 5 6 0 2.733127 0.693968 0.560501 6 6 0 2.027225 1.268152 -0.527028 7 1 0 2.139053 -2.453860 -0.299579 8 1 0 3.059274 -1.103067 1.718239 9 1 0 3.120413 1.360375 1.330809 10 1 0 2.541724 1.711070 -1.367125 11 16 0 -1.055979 -0.194922 0.697462 12 8 0 -2.322108 -0.612246 1.219445 13 8 0 -0.052864 0.183278 1.670049 14 6 0 -0.686745 -1.183673 -0.796658 15 1 0 -1.004409 -0.384072 -1.630081 16 1 0 -1.297592 -1.670264 -1.561819 17 6 0 -0.571021 1.215535 -0.387805 18 1 0 -0.476703 2.190344 0.096717 19 1 0 -1.278499 1.374455 -1.205775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471940 0.000000 3 C 2.433960 1.399710 0.000000 4 C 2.740153 2.415889 1.406939 0.000000 5 C 2.349877 2.808995 2.412164 1.392428 0.000000 6 C 1.419191 2.477444 2.785144 2.434700 1.417993 7 H 3.390876 2.158105 1.089183 2.164442 3.316848 8 H 3.773958 3.350874 2.162470 1.086564 2.162420 9 H 3.214666 3.822162 3.386578 2.149945 1.089708 10 H 2.158565 3.194246 3.527178 3.236548 2.187892 11 S 2.478799 2.376463 3.206648 3.706134 3.894382 12 O 3.878729 3.631535 4.388488 4.955663 5.262681 13 O 2.597298 2.706592 2.994023 2.927229 3.041981 14 C 2.328766 1.480708 2.628690 3.717142 4.130732 15 H 2.232447 2.042014 3.418244 4.385349 4.464303 16 H 3.200608 2.370938 3.477075 4.694062 5.132303 17 C 1.522697 2.472028 3.598047 3.897197 3.476882 18 H 2.182987 3.373704 4.305496 4.275126 3.571728 19 H 2.242164 3.053815 4.356145 4.845508 4.435757 6 7 8 9 10 6 C 0.000000 7 H 3.730631 0.000000 8 H 3.424766 2.596736 0.000000 9 H 2.157574 4.262584 2.494470 0.000000 10 H 1.080115 4.318383 4.207932 2.781496 0.000000 11 S 3.625756 4.037960 4.336130 4.501370 4.564953 12 O 5.050026 5.059737 5.426691 5.790050 5.978712 13 O 3.214166 3.954546 3.367849 3.401518 4.276734 14 C 3.667394 3.137770 4.512634 5.049035 4.373555 15 H 3.624551 3.991943 5.314294 5.368810 4.127205 16 H 4.556258 3.744035 5.482952 6.088582 5.119733 17 C 2.602505 4.562537 4.794828 4.074469 3.300575 18 H 2.740282 5.344890 5.096961 3.892438 3.388721 19 H 3.376361 5.211223 5.788285 5.077882 3.838417 11 12 13 14 15 11 S 0.000000 12 O 1.431680 0.000000 13 O 1.447481 2.446502 0.000000 14 C 1.829305 2.658122 2.890503 0.000000 15 H 2.335786 3.147729 3.481118 1.197859 0.000000 16 H 2.709126 3.147136 3.928096 1.093332 1.320949 17 C 1.844554 2.998391 2.359832 2.436545 2.071187 18 H 2.527044 3.538439 2.585212 3.496602 3.144507 19 H 2.476847 3.304209 3.345362 2.657361 1.829639 16 17 18 19 16 H 0.000000 17 C 3.199070 0.000000 18 H 4.281225 1.092662 0.000000 19 H 3.065525 1.093095 1.733505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650115 0.919664 -0.650623 2 6 0 0.449852 -0.465433 -1.106700 3 6 0 1.346361 -1.411979 -0.597274 4 6 0 2.145397 -1.063366 0.507030 5 6 0 2.440307 0.279046 0.730225 6 6 0 1.926128 1.273508 -0.140044 7 1 0 1.597047 -2.291529 -1.188770 8 1 0 2.435480 -1.826141 1.224419 9 1 0 2.812720 0.592308 1.705232 10 1 0 2.575649 1.890834 -0.743103 11 16 0 -1.416303 -0.058461 0.307307 12 8 0 -2.770540 -0.440470 0.571542 13 8 0 -0.489878 -0.168212 1.414056 14 6 0 -0.998129 -0.541357 -1.406840 15 1 0 -1.131551 0.524718 -1.936510 16 1 0 -1.571890 -0.656766 -2.330340 17 6 0 -0.661329 1.546977 -0.197632 18 1 0 -0.512635 2.283837 0.595360 19 1 0 -1.252844 2.065210 -0.956842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0707027 0.9150734 0.8915840 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 354.5222037961 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998512 -0.052679 -0.010832 -0.009024 Ang= -6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.130708348353 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0038 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 -0.000856135 -0.009067037 0.012062452 2 6 0.004779244 0.022993349 0.016791550 3 6 0.009814157 -0.012106409 -0.026283288 4 6 -0.006469106 0.001937469 0.001079850 5 6 -0.008848572 0.002214536 0.004839695 6 6 -0.000511053 -0.026208085 -0.008659361 7 1 -0.009679294 -0.006963145 0.012822866 8 1 0.005732586 -0.002033617 -0.003759974 9 1 0.015745887 0.000782606 -0.008661167 10 1 -0.005921070 0.030096023 0.011947634 11 16 0.003631721 -0.001990571 -0.000317185 12 8 -0.009265619 0.009957256 -0.007613134 13 8 -0.002163763 -0.022423903 0.023055919 14 6 0.005955903 0.048515214 -0.018908679 15 1 -0.007881250 -0.011720147 -0.005353477 16 1 0.005429567 -0.038297943 0.022796539 17 6 -0.003054703 0.009314485 -0.025575542 18 1 0.002204688 0.001298400 0.003845315 19 1 0.001356812 0.003701521 -0.004110014 ------------------------------------------------------------------- Cartesian Forces: Max 0.048515214 RMS 0.014369828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037004510 RMS 0.010260878 Search for a saddle point. Step number 73 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01344 0.00866 0.01113 0.01266 0.01747 Eigenvalues --- 0.01863 0.02559 0.02659 0.03021 0.03134 Eigenvalues --- 0.03310 0.04899 0.05735 0.06702 0.07796 Eigenvalues --- 0.08358 0.09512 0.10042 0.10414 0.10614 Eigenvalues --- 0.10881 0.11971 0.14059 0.14466 0.15689 Eigenvalues --- 0.16074 0.17647 0.18723 0.21761 0.24999 Eigenvalues --- 0.25910 0.26291 0.26399 0.26548 0.26750 Eigenvalues --- 0.27555 0.28061 0.28893 0.36205 0.37036 Eigenvalues --- 0.41627 0.47059 0.48535 0.51056 0.51784 Eigenvalues --- 0.52184 0.52532 0.68021 0.71203 0.91712 Eigenvalues --- 7.05088 Eigenvectors required to have negative eigenvalues: D6 D16 D22 D5 D1 1 -0.33706 0.29028 -0.28015 -0.24719 0.24524 D32 D34 D20 D8 D25 1 0.23932 0.23145 -0.21763 -0.21362 -0.20521 RFO step: Lambda0=3.680006845D-02 Lambda=-4.01023787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.11350888 RMS(Int)= 0.02499115 Iteration 2 RMS(Cart)= 0.02811449 RMS(Int)= 0.00449550 Iteration 3 RMS(Cart)= 0.00066244 RMS(Int)= 0.00447305 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00447305 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00447305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78156 0.01007 0.00000 0.02335 0.02049 2.80205 R2 2.68188 0.00135 0.00000 0.00333 0.00062 2.68250 R3 2.87748 -0.00101 0.00000 -0.02295 -0.02295 2.85453 R4 2.64507 -0.00022 0.00000 0.00017 0.00186 2.64693 R5 2.79813 0.00688 0.00000 -0.00188 -0.00188 2.79625 R6 2.65873 0.00018 0.00000 0.02811 0.03245 2.69118 R7 2.05826 -0.00005 0.00000 -0.00166 -0.00166 2.05659 R8 2.63131 0.00249 0.00000 0.00400 0.00607 2.63738 R9 2.05331 0.00006 0.00000 -0.00269 -0.00269 2.05062 R10 2.67962 -0.00049 0.00000 0.01494 0.01259 2.69221 R11 2.05925 -0.00005 0.00000 -0.00442 -0.00442 2.05483 R12 2.04112 0.00023 0.00000 -0.01441 -0.01441 2.02671 R13 2.70548 0.00252 0.00000 -0.00127 -0.00127 2.70422 R14 2.73534 0.00813 0.00000 0.01782 0.01782 2.75316 R15 3.45689 0.00611 0.00000 0.06356 0.06356 3.52045 R16 2.26363 -0.00201 0.00000 -0.02319 -0.02319 2.24044 R17 2.06610 -0.00194 0.00000 -0.01655 -0.01655 2.04955 R18 2.06483 0.00305 0.00000 0.02542 0.02542 2.09025 R19 2.06565 0.00274 0.00000 0.00027 0.00027 2.06592 A1 2.05830 -0.00747 0.00000 -0.05499 -0.07342 1.98488 A2 1.94193 0.01832 0.00000 0.07844 0.07523 2.01716 A3 2.17078 -0.00761 0.00000 0.07458 0.07366 2.24443 A4 2.02243 0.00494 0.00000 0.01471 0.00184 2.02427 A5 1.81739 0.01527 0.00000 -0.07418 -0.07558 1.74181 A6 2.29888 -0.01644 0.00000 -0.03751 -0.04180 2.25707 A7 2.07357 -0.00087 0.00000 -0.03028 -0.04259 2.03098 A8 2.08962 0.00131 0.00000 -0.02091 -0.03683 2.05279 A9 2.08935 0.00001 0.00000 -0.02065 -0.03530 2.05405 A10 2.07713 0.00128 0.00000 0.02629 0.02490 2.10203 A11 2.08966 -0.00057 0.00000 -0.00672 -0.01153 2.07813 A12 2.11112 -0.00041 0.00000 -0.00428 -0.00908 2.10204 A13 2.09549 -0.00123 0.00000 -0.00782 -0.01281 2.08268 A14 2.08627 0.00201 0.00000 0.02016 0.02186 2.10814 A15 2.06173 0.00080 0.00000 0.00313 0.00486 2.06659 A16 1.95193 0.00708 0.00000 -0.06876 -0.07685 1.87508 A17 2.07408 0.00282 0.00000 0.04194 0.04486 2.11894 A18 2.12403 -0.00587 0.00000 0.00348 0.00478 2.12881 A19 2.03092 -0.00530 0.00000 0.01239 0.01236 2.04328 A20 1.89520 -0.00366 0.00000 0.01135 0.01132 1.90652 A21 2.15334 0.00477 0.00000 -0.03369 -0.03371 2.11963 A22 1.59087 0.03700 0.00000 0.06752 0.06536 1.65622 A23 1.72432 -0.00337 0.00000 0.12081 0.11836 1.84268 A24 2.33202 -0.02192 0.00000 -0.04561 -0.04549 2.28653 A25 1.72536 0.01246 0.00000 0.06415 0.05839 1.78374 A26 2.34535 -0.01183 0.00000 -0.01138 -0.01102 2.33432 A27 1.22600 0.00037 0.00000 -0.10154 -0.09832 1.12768 A28 1.95684 -0.00266 0.00000 -0.04605 -0.04610 1.91073 A29 2.04289 -0.00357 0.00000 0.01635 0.01630 2.05919 A30 1.83174 0.00179 0.00000 -0.00446 -0.00454 1.82720 D1 0.36469 -0.00593 0.00000 0.35473 0.35302 0.71771 D2 3.02148 -0.00569 0.00000 0.19471 0.19350 -3.06820 D3 -2.30805 -0.01037 0.00000 0.14189 0.14657 -2.16148 D4 0.34873 -0.01013 0.00000 -0.01812 -0.01294 0.33579 D5 -0.75958 0.00626 0.00000 -0.27784 -0.26912 -1.02871 D6 1.85999 0.01167 0.00000 -0.32049 -0.31691 1.54307 D7 1.84659 0.01878 0.00000 -0.04073 -0.03775 1.80884 D8 -1.81703 0.02419 0.00000 -0.08338 -0.08554 -1.90256 D9 2.60368 0.00060 0.00000 -0.05670 -0.05262 2.55106 D10 -1.56161 -0.00200 0.00000 -0.08889 -0.08474 -1.64634 D11 -0.03303 -0.00493 0.00000 -0.24462 -0.24877 -0.28180 D12 2.08486 -0.00753 0.00000 -0.27680 -0.28088 1.80398 D13 0.24977 -0.00049 0.00000 -0.26213 -0.25822 -0.00845 D14 -2.62774 -0.00239 0.00000 0.04419 0.04265 -2.58510 D15 -2.24149 -0.01492 0.00000 -0.04226 -0.03734 -2.27883 D16 1.16418 -0.01682 0.00000 0.26406 0.26353 1.42771 D17 -1.01380 -0.01977 0.00000 -0.00811 -0.01148 -1.02528 D18 0.71659 -0.00138 0.00000 0.07313 0.07550 0.79209 D19 1.95639 -0.00048 0.00000 0.05466 0.05167 2.00805 D20 1.53130 -0.00788 0.00000 -0.18684 -0.18754 1.34376 D21 -3.02149 0.01052 0.00000 -0.10559 -0.10056 -3.12206 D22 -1.78169 0.01141 0.00000 -0.12407 -0.12440 -1.90609 D23 -0.44507 0.00246 0.00000 0.10802 0.10645 -0.33862 D24 2.58749 0.00555 0.00000 0.26546 0.26297 2.85046 D25 2.43248 0.00456 0.00000 -0.19829 -0.19488 2.23760 D26 -0.81814 0.00765 0.00000 -0.04085 -0.03836 -0.85651 D27 0.01176 0.00031 0.00000 -0.03390 -0.03470 -0.02294 D28 2.84892 0.00634 0.00000 0.02442 0.02391 2.87283 D29 -3.01941 -0.00281 0.00000 -0.19321 -0.19325 3.07052 D30 -0.18225 0.00322 0.00000 -0.13489 -0.13464 -0.31690 D31 0.57358 -0.00089 0.00000 0.12214 0.12057 0.69414 D32 -2.02889 -0.00961 0.00000 0.15398 0.15518 -1.87372 D33 -2.26780 -0.00705 0.00000 0.06167 0.06033 -2.20747 D34 1.41292 -0.01577 0.00000 0.09350 0.09493 1.50785 D35 -2.80628 -0.00711 0.00000 -0.06181 -0.05964 -2.86592 D36 1.74752 -0.01022 0.00000 -0.19798 -0.19975 1.54777 D37 0.50896 -0.02502 0.00000 -0.11975 -0.12017 0.38878 D38 -0.33671 -0.01565 0.00000 -0.06856 -0.06637 -0.40308 D39 -2.06609 -0.01876 0.00000 -0.20472 -0.20649 -2.27258 D40 2.97853 -0.03355 0.00000 -0.12650 -0.12691 2.85162 Item Value Threshold Converged? Maximum Force 0.037005 0.000450 NO RMS Force 0.010261 0.000300 NO Maximum Displacement 0.470377 0.001800 NO RMS Displacement 0.130991 0.001200 NO Predicted change in Energy=-1.168304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764114 0.627118 -0.675818 2 6 0 0.796412 -0.854830 -0.713599 3 6 0 1.749086 -1.469016 0.109282 4 6 0 2.578438 -0.600069 0.874269 5 6 0 2.721243 0.740418 0.513009 6 6 0 2.050839 1.225881 -0.646532 7 1 0 2.179670 -2.408536 -0.231748 8 1 0 3.132402 -1.004870 1.714977 9 1 0 3.138484 1.463271 1.209976 10 1 0 2.578015 1.462157 -1.550133 11 16 0 -1.123504 -0.263033 0.733537 12 8 0 -2.447016 -0.655343 1.110628 13 8 0 -0.160646 -0.060127 1.807929 14 6 0 -0.650724 -1.135026 -0.843374 15 1 0 -1.046981 -0.385875 -1.672453 16 1 0 -1.218203 -1.589770 -1.648032 17 6 0 -0.569425 1.241458 -0.320818 18 1 0 -0.405438 2.171429 0.255155 19 1 0 -1.232863 1.535173 -1.138589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482781 0.000000 3 C 2.445472 1.400694 0.000000 4 C 2.683381 2.400384 1.424113 0.000000 5 C 2.292707 2.784665 2.447383 1.395639 0.000000 6 C 1.419520 2.430523 2.815098 2.434191 1.424658 7 H 3.378786 2.135319 1.088303 2.157045 3.280835 8 H 3.740064 3.373032 2.169620 1.085141 2.158659 9 H 3.145316 3.815630 3.426406 2.164191 1.087368 10 H 2.179898 3.040120 3.468797 3.182845 2.190428 11 S 2.518284 2.475986 3.177399 3.719916 3.979652 12 O 3.891973 3.726584 4.389993 5.031313 5.386669 13 O 2.737972 2.811693 2.918467 2.943780 3.259291 14 C 2.266052 1.479714 2.603496 3.696480 4.089893 15 H 2.302063 2.130121 3.487945 4.435688 4.499365 16 H 3.128797 2.339226 3.450730 4.664332 5.061532 17 C 1.510551 2.532629 3.592652 3.837772 3.431444 18 H 2.149292 3.397230 4.232740 4.119225 3.448248 19 H 2.242016 3.163967 4.412976 4.810080 4.358253 6 7 8 9 10 6 C 0.000000 7 H 3.660277 0.000000 8 H 3.423850 2.582193 0.000000 9 H 2.164705 4.241319 2.519282 0.000000 10 H 1.072491 4.108416 4.129711 2.816439 0.000000 11 S 3.768012 4.055357 4.430156 4.622950 4.678961 12 O 5.182405 5.126587 5.622928 5.974631 6.067487 13 O 3.545259 3.892607 3.427148 3.682737 4.592842 14 C 3.593198 3.163391 4.568823 5.032444 4.203525 15 H 3.639610 4.071617 5.415263 5.407943 4.070722 16 H 4.429168 3.771178 5.529892 6.039039 4.871870 17 C 2.640477 4.570330 4.784765 4.017602 3.386193 18 H 2.782157 5.281661 4.973557 3.737988 3.558529 19 H 3.334739 5.293448 5.800879 4.962822 3.833731 11 12 13 14 15 11 S 0.000000 12 O 1.431010 0.000000 13 O 1.456909 2.463331 0.000000 14 C 1.862940 2.697200 2.902584 0.000000 15 H 2.410339 3.127020 3.606211 1.185588 0.000000 16 H 2.727833 3.161225 3.924526 1.084573 1.216255 17 C 1.918896 3.028571 2.528397 2.434615 2.168683 18 H 2.582842 3.590336 2.729629 3.492789 3.266045 19 H 2.598146 3.366230 3.518040 2.748818 2.002496 16 17 18 19 16 H 0.000000 17 C 3.193471 0.000000 18 H 4.292939 1.106112 0.000000 19 H 3.166231 1.093237 1.741257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689154 1.047299 -0.248438 2 6 0 0.527730 -0.074001 -1.205134 3 6 0 1.277256 -1.225558 -0.932971 4 6 0 2.111082 -1.179506 0.220593 5 6 0 2.476496 0.045603 0.780405 6 6 0 2.030047 1.252803 0.169666 7 1 0 1.618342 -1.817407 -1.780190 8 1 0 2.494448 -2.107834 0.631410 9 1 0 2.894428 0.096883 1.782938 10 1 0 2.694749 1.891469 -0.378525 11 16 0 -1.464355 -0.153729 0.263111 12 8 0 -2.865547 -0.443037 0.290495 13 8 0 -0.627676 -0.833634 1.243052 14 6 0 -0.915470 0.056344 -1.504695 15 1 0 -1.099314 1.213100 -1.688364 16 1 0 -1.431536 0.304694 -2.425725 17 6 0 -0.584600 1.546754 0.391764 18 1 0 -0.372504 1.877903 1.425610 19 1 0 -1.093320 2.395799 -0.072450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681066 0.8918304 0.8600246 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 352.2158103842 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985027 -0.171580 0.010627 0.012982 Ang= -19.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.149294109084 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0043 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 0.003397495 -0.008785456 -0.011422823 2 6 -0.030387764 0.030998409 0.042409402 3 6 0.031878139 0.009801926 -0.039945978 4 6 -0.003193602 -0.003828336 -0.001477473 5 6 -0.004773819 -0.007424278 0.002514092 6 6 -0.007424838 -0.022799724 0.010635098 7 1 -0.011857794 -0.012557403 0.017209378 8 1 -0.000274901 -0.000266181 0.000756510 9 1 0.015748470 -0.001762303 -0.008179216 10 1 -0.003280833 0.034451650 0.005092160 11 16 0.024671844 0.005782189 -0.026361593 12 8 -0.005495887 0.010860341 -0.007341941 13 8 -0.013854271 -0.014510535 -0.002413107 14 6 0.000431495 0.035512196 0.000473125 15 1 0.000916909 0.005131503 -0.000508449 16 1 -0.001647340 -0.050160416 0.015146541 17 6 0.006170592 -0.003526165 0.000747177 18 1 -0.001444089 -0.003934821 0.000480590 19 1 0.000420194 -0.002982596 0.002186506 ------------------------------------------------------------------- Cartesian Forces: Max 0.050160416 RMS 0.016550568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031432983 RMS 0.011176229 Search for a saddle point. Step number 74 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00148 0.00755 0.01082 0.01292 0.01754 Eigenvalues --- 0.02241 0.02533 0.02644 0.03043 0.03077 Eigenvalues --- 0.03403 0.05116 0.05932 0.07197 0.07881 Eigenvalues --- 0.08164 0.09135 0.09736 0.10178 0.10431 Eigenvalues --- 0.10772 0.12095 0.13928 0.14198 0.15508 Eigenvalues --- 0.16063 0.17349 0.19021 0.21789 0.25114 Eigenvalues --- 0.25925 0.26291 0.26374 0.26522 0.26834 Eigenvalues --- 0.27473 0.28063 0.28927 0.36694 0.37149 Eigenvalues --- 0.41697 0.46877 0.48547 0.50704 0.51477 Eigenvalues --- 0.52146 0.52449 0.68078 0.72149 0.93894 Eigenvalues --- 6.94144 Eigenvectors required to have negative eigenvalues: D40 D37 D12 D38 D39 1 0.39132 0.35334 0.27844 0.26336 0.24254 D11 D35 D10 D22 D36 1 0.23378 0.22538 0.20809 -0.20507 0.20455 RFO step: Lambda0=4.498257740D-02 Lambda=-5.31033200D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16412386 RMS(Int)= 0.04500269 Iteration 2 RMS(Cart)= 0.05710857 RMS(Int)= 0.00441309 Iteration 3 RMS(Cart)= 0.00395789 RMS(Int)= 0.00306280 Iteration 4 RMS(Cart)= 0.00002807 RMS(Int)= 0.00306271 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00306271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80205 -0.01126 0.00000 0.01215 0.00900 2.81105 R2 2.68250 0.00139 0.00000 -0.01313 -0.01508 2.66743 R3 2.85453 -0.00799 0.00000 0.04080 0.04080 2.89533 R4 2.64693 0.00326 0.00000 -0.00325 -0.00389 2.64304 R5 2.79625 -0.00167 0.00000 -0.00025 -0.00025 2.79601 R6 2.69118 -0.00805 0.00000 -0.02159 -0.01904 2.67215 R7 2.05659 0.00076 0.00000 0.00058 0.00058 2.05718 R8 2.63738 -0.00436 0.00000 -0.00892 -0.00593 2.63145 R9 2.05062 0.00055 0.00000 0.00287 0.00287 2.05349 R10 2.69221 0.00260 0.00000 -0.01710 -0.01673 2.67549 R11 2.05483 -0.00037 0.00000 0.00354 0.00354 2.05837 R12 2.02671 0.00169 0.00000 0.01278 0.01278 2.03949 R13 2.70422 0.00017 0.00000 -0.00200 -0.00200 2.70222 R14 2.75316 -0.01296 0.00000 -0.00669 -0.00669 2.74647 R15 3.52045 -0.03092 0.00000 0.00930 0.00930 3.52974 R16 2.24044 0.00329 0.00000 0.02040 0.02040 2.26083 R17 2.04955 0.01066 0.00000 0.01023 0.01023 2.05977 R18 2.09025 -0.00327 0.00000 -0.02589 -0.02589 2.06436 R19 2.06592 -0.00269 0.00000 0.00538 0.00538 2.07130 A1 1.98488 0.01405 0.00000 0.07853 0.06283 2.04771 A2 2.01716 -0.02265 0.00000 -0.05389 -0.05197 1.96519 A3 2.24443 0.00630 0.00000 -0.06018 -0.05578 2.18865 A4 2.02427 -0.00713 0.00000 0.01301 0.00230 2.02656 A5 1.74181 -0.01117 0.00000 0.00474 0.00888 1.75069 A6 2.25707 0.02438 0.00000 0.04840 0.04966 2.30673 A7 2.03098 0.00682 0.00000 0.04116 0.03097 2.06195 A8 2.05279 -0.00001 0.00000 0.01901 0.01721 2.07000 A9 2.05405 -0.00132 0.00000 0.02461 0.02337 2.07743 A10 2.10203 0.00134 0.00000 -0.00473 -0.00654 2.09550 A11 2.07813 -0.00105 0.00000 0.00810 0.00700 2.08513 A12 2.10204 -0.00004 0.00000 0.00053 -0.00048 2.10156 A13 2.08268 0.00238 0.00000 0.00135 -0.00133 2.08136 A14 2.10814 -0.00300 0.00000 -0.00674 -0.00580 2.10233 A15 2.06659 0.00008 0.00000 0.00133 0.00294 2.06953 A16 1.87508 -0.00002 0.00000 0.08883 0.07969 1.95477 A17 2.11894 0.00043 0.00000 -0.02818 -0.03104 2.08790 A18 2.12881 0.00192 0.00000 0.02427 0.02210 2.15092 A19 2.04328 -0.00163 0.00000 -0.04409 -0.04447 1.99881 A20 1.90652 -0.00071 0.00000 -0.03046 -0.03078 1.87574 A21 2.11963 0.00343 0.00000 0.10637 0.10608 2.22571 A22 1.65622 0.00295 0.00000 -0.03943 -0.04087 1.61535 A23 1.84268 -0.01111 0.00000 -0.03561 -0.03600 1.80668 A24 2.28653 -0.00054 0.00000 -0.02573 -0.02651 2.26002 A25 1.78374 -0.01858 0.00000 0.02106 0.02153 1.80528 A26 2.33432 -0.00336 0.00000 0.05458 0.05225 2.38657 A27 1.12768 0.01581 0.00000 -0.04898 -0.04886 1.07882 A28 1.91073 0.00254 0.00000 0.04540 0.04542 1.95615 A29 2.05919 0.00097 0.00000 -0.03120 -0.03119 2.02800 A30 1.82720 0.00098 0.00000 0.03319 0.03321 1.86041 D1 0.71771 -0.00784 0.00000 -0.33124 -0.33118 0.38654 D2 -3.06820 0.00930 0.00000 -0.24375 -0.24356 2.97142 D3 -2.16148 -0.00103 0.00000 -0.19771 -0.19424 -2.35572 D4 0.33579 0.01611 0.00000 -0.11022 -0.10662 0.22917 D5 -1.02871 0.01489 0.00000 0.23102 0.23785 -0.79086 D6 1.54307 0.01922 0.00000 0.37870 0.37982 1.92290 D7 1.80884 0.00196 0.00000 0.08201 0.08588 1.89472 D8 -1.90256 0.00628 0.00000 0.22969 0.22785 -1.67471 D9 2.55106 -0.00595 0.00000 0.25523 0.25691 2.80798 D10 -1.64634 -0.00189 0.00000 0.31429 0.31596 -1.33039 D11 -0.28180 0.00177 0.00000 0.38745 0.38578 0.10398 D12 1.80398 0.00583 0.00000 0.44651 0.44483 2.24881 D13 -0.00845 -0.00075 0.00000 0.22399 0.22651 0.21805 D14 -2.58510 -0.00997 0.00000 0.06701 0.06827 -2.51682 D15 -2.27883 -0.00184 0.00000 0.13175 0.13263 -2.14621 D16 1.42771 -0.01106 0.00000 -0.02524 -0.02561 1.40210 D17 -1.02528 0.03143 0.00000 -0.00897 -0.00933 -1.03461 D18 0.79209 0.01107 0.00000 -0.00468 -0.00332 0.78877 D19 2.00805 0.02288 0.00000 -0.09831 -0.09459 1.91346 D20 1.34376 0.03082 0.00000 0.07208 0.06857 1.41233 D21 -3.12206 0.01045 0.00000 0.07636 0.07458 -3.04747 D22 -1.90609 0.02227 0.00000 -0.01726 -0.01669 -1.92278 D23 -0.33862 0.00611 0.00000 -0.06435 -0.06453 -0.40314 D24 2.85046 0.00006 0.00000 -0.15809 -0.15976 2.69070 D25 2.23760 0.01579 0.00000 0.09090 0.09236 2.32997 D26 -0.85651 0.00973 0.00000 -0.00285 -0.00287 -0.85937 D27 -0.02294 0.00055 0.00000 -0.00711 -0.00929 -0.03222 D28 2.87283 -0.00201 0.00000 -0.02594 -0.02767 2.84516 D29 3.07052 0.00666 0.00000 0.08813 0.08705 -3.12562 D30 -0.31690 0.00410 0.00000 0.06930 0.06867 -0.24823 D31 0.69414 -0.01637 0.00000 -0.07584 -0.07670 0.61744 D32 -1.87372 -0.02014 0.00000 -0.20388 -0.20461 -2.07833 D33 -2.20747 -0.01343 0.00000 -0.05632 -0.05745 -2.26492 D34 1.50785 -0.01719 0.00000 -0.18437 -0.18535 1.32250 D35 -2.86592 -0.01983 0.00000 0.18918 0.18757 -2.67835 D36 1.54777 -0.00617 0.00000 0.23270 0.23238 1.78016 D37 0.38878 -0.01121 0.00000 0.29102 0.29276 0.68154 D38 -0.40308 -0.01919 0.00000 0.20845 0.20697 -0.19611 D39 -2.27258 -0.00553 0.00000 0.25198 0.25179 -2.02079 D40 2.85162 -0.01056 0.00000 0.31030 0.31216 -3.11941 Item Value Threshold Converged? Maximum Force 0.031433 0.000450 NO RMS Force 0.011176 0.000300 NO Maximum Displacement 0.785043 0.001800 NO RMS Displacement 0.209127 0.001200 NO Predicted change in Energy=-5.575257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787834 0.613645 -0.738892 2 6 0 0.762290 -0.873641 -0.728046 3 6 0 1.788798 -1.501793 -0.015379 4 6 0 2.587465 -0.709574 0.841377 5 6 0 2.692656 0.662179 0.626219 6 6 0 2.024619 1.242368 -0.479049 7 1 0 2.192708 -2.437154 -0.398821 8 1 0 3.080209 -1.172288 1.692220 9 1 0 3.064554 1.317476 1.412808 10 1 0 2.537538 1.760202 -1.275008 11 16 0 -1.000543 -0.173866 0.797397 12 8 0 -2.194168 -0.697965 1.385056 13 8 0 -0.010713 0.291064 1.754664 14 6 0 -0.696447 -1.113807 -0.787827 15 1 0 -1.069900 -0.356933 -1.635768 16 1 0 -1.300618 -1.511551 -1.603206 17 6 0 -0.591739 1.228049 -0.480548 18 1 0 -0.523651 2.270232 -0.160271 19 1 0 -1.296984 1.203766 -1.319260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487545 0.000000 3 C 2.449588 1.398638 0.000000 4 C 2.736208 2.412730 1.414040 0.000000 5 C 2.343978 2.814088 2.431333 1.392504 0.000000 6 C 1.411541 2.476482 2.793030 2.422890 1.415807 7 H 3.375900 2.144542 1.088610 2.162974 3.302503 8 H 3.788779 3.364465 2.166151 1.086662 2.156809 9 H 3.210708 3.832058 3.408159 2.159417 1.089240 10 H 2.159509 3.223011 3.576016 3.252903 2.200996 11 S 2.485689 2.433976 3.194435 3.628045 3.790513 12 O 3.888935 3.638229 4.297834 4.812456 5.129023 13 O 2.638097 2.849196 3.096066 2.930170 2.952849 14 C 2.278064 1.479583 2.631284 3.688060 4.079175 15 H 2.279821 2.108997 3.479730 4.431357 4.506885 16 H 3.102439 2.329898 3.473584 4.662225 5.063761 17 C 1.532140 2.512319 3.651763 3.950849 3.511750 18 H 2.190679 3.443828 4.426804 4.422849 3.680901 19 H 2.243108 2.984253 4.306067 4.839232 4.471625 6 7 8 9 10 6 C 0.000000 7 H 3.684233 0.000000 8 H 3.414563 2.600000 0.000000 9 H 2.160145 4.259033 2.505442 0.000000 10 H 1.079254 4.301676 4.206951 2.774546 0.000000 11 S 3.575841 4.092708 4.295357 4.373539 4.533597 12 O 5.003793 5.044966 5.304563 5.631779 5.958823 13 O 3.168127 4.115305 3.420395 3.260008 4.222661 14 C 3.612631 3.201530 4.518538 4.989895 4.353841 15 H 3.670397 4.062262 5.381795 5.402886 4.198335 16 H 4.461501 3.809280 5.492411 6.012858 5.054060 17 C 2.616397 4.603644 4.895482 4.118406 3.272113 18 H 2.766190 5.440129 5.316999 4.032064 3.297521 19 H 3.426440 5.126545 5.820178 5.147828 3.874937 11 12 13 14 15 11 S 0.000000 12 O 1.429953 0.000000 13 O 1.453369 2.425338 0.000000 14 C 1.867859 2.671613 2.984652 0.000000 15 H 2.441028 3.241244 3.610652 1.196382 0.000000 16 H 2.764479 3.223363 4.023501 1.089985 1.177893 17 C 1.940523 3.123746 2.492329 2.364249 2.018747 18 H 2.667990 3.740168 2.801284 3.446071 3.062267 19 H 2.542830 3.425616 3.454928 2.452389 1.608580 16 17 18 19 16 H 0.000000 17 C 3.044384 0.000000 18 H 4.121604 1.092410 0.000000 19 H 2.730126 1.096083 1.754607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654219 1.094008 -0.313723 2 6 0 0.473832 -0.042125 -1.256831 3 6 0 1.328319 -1.134426 -1.075398 4 6 0 2.086243 -1.197471 0.116694 5 6 0 2.359822 -0.034307 0.831725 6 6 0 1.904972 1.209165 0.330329 7 1 0 1.679811 -1.672690 -1.953918 8 1 0 2.413512 -2.163460 0.491654 9 1 0 2.691895 -0.088315 1.867706 10 1 0 2.567924 2.019193 0.067386 11 16 0 -1.390709 -0.178029 0.301776 12 8 0 -2.698423 -0.751575 0.377239 13 8 0 -0.491210 -0.584589 1.368496 14 6 0 -0.981653 0.049574 -1.506474 15 1 0 -1.161253 1.218527 -1.687093 16 1 0 -1.512387 0.355691 -2.407962 17 6 0 -0.676258 1.624755 0.229962 18 1 0 -0.543053 2.207242 1.144470 19 1 0 -1.265005 2.246557 -0.454244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507490 0.9293790 0.9119520 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 353.5803924204 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.001475 -0.005411 -0.016180 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.154279269714 A.U. after 19 cycles NFock= 18 Conv=0.85D-08 -V/T= 1.0045 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 -0.008035640 -0.012735363 0.006058401 2 6 -0.016356461 0.042127704 0.026450050 3 6 0.017985383 -0.001041283 -0.029360644 4 6 -0.005557898 -0.003074993 -0.000471455 5 6 -0.007254732 -0.000257138 0.001771772 6 6 -0.002142829 -0.017565926 -0.007142257 7 1 -0.010859852 -0.011368374 0.015414763 8 1 0.003345855 -0.001603916 -0.002565801 9 1 0.015066253 0.000090094 -0.007778122 10 1 -0.005731154 0.026629915 0.013003292 11 16 0.007399336 0.009614549 -0.028328878 12 8 -0.009583343 0.010174202 -0.008051630 13 8 -0.005297238 -0.018815900 0.003690001 14 6 0.019406007 0.025443468 -0.000489400 15 1 -0.002886731 0.005217648 -0.002551082 16 1 -0.006209989 -0.052472767 0.017425059 17 6 0.016141337 -0.001568592 -0.002791364 18 1 -0.000566720 -0.003686990 0.005610054 19 1 0.001138417 0.004893663 0.000107243 ------------------------------------------------------------------- Cartesian Forces: Max 0.052472767 RMS 0.014788068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028075107 RMS 0.010070558 Search for a saddle point. Step number 75 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00430 0.01073 0.01182 0.01286 0.01818 Eigenvalues --- 0.02225 0.02621 0.02646 0.03078 0.03140 Eigenvalues --- 0.03237 0.04887 0.05708 0.07136 0.07859 Eigenvalues --- 0.08559 0.09451 0.10030 0.10376 0.10637 Eigenvalues --- 0.10759 0.12047 0.13974 0.14493 0.15661 Eigenvalues --- 0.16122 0.17483 0.18838 0.21836 0.25089 Eigenvalues --- 0.25874 0.26292 0.26380 0.26520 0.26847 Eigenvalues --- 0.27542 0.28060 0.28868 0.36449 0.37044 Eigenvalues --- 0.41639 0.47011 0.48533 0.51103 0.51724 Eigenvalues --- 0.52188 0.52501 0.68094 0.71961 0.93895 Eigenvalues --- 7.02420 Eigenvectors required to have negative eigenvalues: D40 D37 D34 D22 D8 1 0.33648 0.29941 0.29316 -0.28845 -0.28824 D6 D32 D19 D26 D38 1 -0.26922 0.25253 -0.24670 -0.15695 0.15242 RFO step: Lambda0=6.658584892D-02 Lambda=-2.52181758D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15589823 RMS(Int)= 0.04363220 Iteration 2 RMS(Cart)= 0.04293802 RMS(Int)= 0.00468367 Iteration 3 RMS(Cart)= 0.00281969 RMS(Int)= 0.00365295 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00365295 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00365295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81105 -0.00144 0.00000 0.02632 0.02722 2.83827 R2 2.66743 0.00181 0.00000 0.03963 0.04098 2.70840 R3 2.89533 -0.01470 0.00000 -0.03424 -0.03424 2.86108 R4 2.64304 0.00537 0.00000 -0.01453 -0.01560 2.62745 R5 2.79601 0.00133 0.00000 -0.02061 -0.02061 2.77540 R6 2.67215 -0.00688 0.00000 -0.00998 -0.01196 2.66018 R7 2.05718 0.00031 0.00000 0.00543 0.00543 2.06260 R8 2.63145 -0.00184 0.00000 -0.00712 -0.00776 2.62369 R9 2.05349 0.00019 0.00000 -0.00201 -0.00201 2.05148 R10 2.67549 -0.00141 0.00000 0.04850 0.04982 2.72530 R11 2.05837 -0.00042 0.00000 -0.00347 -0.00347 2.05490 R12 2.03949 0.00046 0.00000 -0.01612 -0.01612 2.02338 R13 2.70222 0.00096 0.00000 0.00208 0.00208 2.70430 R14 2.74647 -0.00720 0.00000 -0.00472 -0.00472 2.74175 R15 3.52974 -0.02604 0.00000 -0.07396 -0.07396 3.45579 R16 2.26083 0.00601 0.00000 0.06467 0.06467 2.32551 R17 2.05977 0.00955 0.00000 0.02867 0.02867 2.08845 R18 2.06436 -0.00191 0.00000 0.00130 0.00130 2.06565 R19 2.07130 -0.00092 0.00000 -0.01557 -0.01557 2.05572 A1 2.04771 0.00785 0.00000 -0.01234 -0.01289 2.03482 A2 1.96519 0.00196 0.00000 -0.00770 -0.00800 1.95719 A3 2.18865 -0.01245 0.00000 0.00690 0.00746 2.19611 A4 2.02656 -0.01068 0.00000 -0.01758 -0.02302 2.00355 A5 1.75069 0.00962 0.00000 -0.00999 -0.01064 1.74006 A6 2.30673 0.00438 0.00000 0.09225 0.09218 2.39891 A7 2.06195 0.00886 0.00000 -0.01476 -0.02198 2.03997 A8 2.07000 -0.00147 0.00000 0.02412 0.02771 2.09772 A9 2.07743 -0.00540 0.00000 0.00102 0.00429 2.08171 A10 2.09550 0.00035 0.00000 -0.02527 -0.02956 2.06593 A11 2.08513 -0.00084 0.00000 0.00383 0.00540 2.09054 A12 2.10156 0.00048 0.00000 0.01979 0.02168 2.12324 A13 2.08136 0.00008 0.00000 0.01793 0.01696 2.09831 A14 2.10233 -0.00087 0.00000 -0.01003 -0.01063 2.09170 A15 2.06953 0.00080 0.00000 -0.01944 -0.01868 2.05086 A16 1.95477 0.00137 0.00000 -0.08483 -0.09382 1.86095 A17 2.08790 0.00197 0.00000 -0.01227 -0.03055 2.05735 A18 2.15092 -0.00075 0.00000 -0.02207 -0.03873 2.11219 A19 1.99881 0.00168 0.00000 -0.00477 -0.00495 1.99386 A20 1.87574 0.00017 0.00000 -0.01337 -0.01352 1.86222 A21 2.22571 -0.00249 0.00000 0.03624 0.03609 2.26180 A22 1.61535 0.01585 0.00000 -0.00238 -0.01095 1.60440 A23 1.80668 -0.00997 0.00000 -0.05702 -0.05619 1.75049 A24 2.26002 -0.00418 0.00000 -0.01882 -0.02801 2.23201 A25 1.80528 -0.01870 0.00000 -0.03282 -0.03280 1.77248 A26 2.38657 -0.01244 0.00000 -0.02522 -0.03348 2.35309 A27 1.07882 0.01473 0.00000 -0.09750 -0.09945 0.97938 A28 1.95615 0.00114 0.00000 -0.01871 -0.01901 1.93714 A29 2.02800 0.00276 0.00000 0.03061 0.03034 2.05834 A30 1.86041 -0.00067 0.00000 0.04408 0.04364 1.90404 D1 0.38654 -0.00105 0.00000 0.05601 0.05976 0.44629 D2 2.97142 0.00557 0.00000 0.17042 0.17045 -3.14132 D3 -2.35572 0.00821 0.00000 0.08451 0.08726 -2.26846 D4 0.22917 0.01483 0.00000 0.19892 0.19794 0.42711 D5 -0.79086 0.00719 0.00000 -0.12643 -0.12830 -0.91916 D6 1.92290 0.01277 0.00000 -0.40031 -0.39812 1.52477 D7 1.89472 0.00117 0.00000 -0.16353 -0.16494 1.72978 D8 -1.67471 0.00674 0.00000 -0.43741 -0.43476 -2.10947 D9 2.80798 -0.00850 0.00000 -0.26539 -0.26541 2.54257 D10 -1.33039 -0.00624 0.00000 -0.19623 -0.19593 -1.52632 D11 0.10398 -0.00427 0.00000 -0.22852 -0.22882 -0.12483 D12 2.24881 -0.00201 0.00000 -0.15936 -0.15934 2.08947 D13 0.21805 -0.00418 0.00000 0.12222 0.12309 0.34114 D14 -2.51682 -0.00812 0.00000 0.09484 0.09501 -2.42182 D15 -2.14621 -0.01246 0.00000 0.02534 0.02572 -2.12049 D16 1.40210 -0.01640 0.00000 -0.00204 -0.00236 1.39974 D17 -1.03461 0.02688 0.00000 -0.08921 -0.08976 -1.12437 D18 0.78877 0.01059 0.00000 -0.12993 -0.13095 0.65781 D19 1.91346 0.02234 0.00000 -0.30001 -0.29947 1.61400 D20 1.41233 0.02808 0.00000 -0.01284 -0.01271 1.39962 D21 -3.04747 0.01178 0.00000 -0.05356 -0.05390 -3.10138 D22 -1.92278 0.02353 0.00000 -0.22364 -0.22242 -2.14519 D23 -0.40314 0.00387 0.00000 -0.19889 -0.19937 -0.60252 D24 2.69070 0.00356 0.00000 -0.23775 -0.23959 2.45111 D25 2.32997 0.00877 0.00000 -0.16592 -0.16591 2.16406 D26 -0.85937 0.00847 0.00000 -0.20478 -0.20613 -1.06550 D27 -0.03222 0.00162 0.00000 0.08949 0.08572 0.05349 D28 2.84516 0.00177 0.00000 0.03675 0.03392 2.87908 D29 -3.12562 0.00196 0.00000 0.12917 0.12721 -2.99841 D30 -0.24823 0.00211 0.00000 0.07644 0.07541 -0.17282 D31 0.61744 -0.01025 0.00000 0.05922 0.06064 0.67808 D32 -2.07833 -0.01687 0.00000 0.34268 0.33914 -1.73919 D33 -2.26492 -0.01015 0.00000 0.10967 0.11019 -2.15473 D34 1.32250 -0.01677 0.00000 0.39314 0.38869 1.71119 D35 -2.67835 -0.01728 0.00000 -0.01030 -0.00955 -2.68789 D36 1.78016 -0.00905 0.00000 0.05281 0.05378 1.83394 D37 0.68154 -0.01431 0.00000 0.22581 0.22399 0.90553 D38 -0.19611 -0.01745 0.00000 0.01268 0.01349 -0.18261 D39 -2.02079 -0.00922 0.00000 0.07579 0.07682 -1.94396 D40 -3.11941 -0.01448 0.00000 0.24879 0.24703 -2.87237 Item Value Threshold Converged? Maximum Force 0.028075 0.000450 NO RMS Force 0.010071 0.000300 NO Maximum Displacement 0.770168 0.001800 NO RMS Displacement 0.183125 0.001200 NO Predicted change in Energy= 5.031455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775105 0.597152 -0.758994 2 6 0 0.752317 -0.902374 -0.676837 3 6 0 1.822104 -1.465010 0.010306 4 6 0 2.534104 -0.619529 0.882007 5 6 0 2.682473 0.715600 0.531199 6 6 0 2.060011 1.225210 -0.665752 7 1 0 2.303276 -2.368669 -0.368118 8 1 0 2.878875 -0.998817 1.838977 9 1 0 3.003470 1.438699 1.277216 10 1 0 2.621664 1.352647 -1.568392 11 16 0 -1.036976 -0.275131 0.767701 12 8 0 -2.262005 -0.816479 1.271847 13 8 0 -0.117653 0.176218 1.795399 14 6 0 -0.691745 -1.135453 -0.808652 15 1 0 -0.980438 -0.267299 -1.631667 16 1 0 -1.266383 -1.329038 -1.732606 17 6 0 -0.544070 1.211570 -0.341230 18 1 0 -0.387711 2.166803 0.166650 19 1 0 -1.312512 1.334308 -1.101384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501949 0.000000 3 C 2.437322 1.390384 0.000000 4 C 2.695788 2.384273 1.407709 0.000000 5 C 2.305792 2.793330 2.401379 1.388398 0.000000 6 C 1.433225 2.497359 2.784050 2.454258 1.442169 7 H 3.359194 2.156572 1.091481 2.162311 3.235009 8 H 3.704378 3.295583 2.162900 1.085596 2.165198 9 H 3.133681 3.790335 3.381155 2.147742 1.087406 10 H 2.153063 3.061773 3.327277 3.146680 2.194951 11 S 2.524938 2.383630 3.188071 3.589469 3.856394 12 O 3.917487 3.590388 4.323428 4.815956 5.229119 13 O 2.738453 2.834106 3.105293 2.915358 3.119269 14 C 2.270691 1.468678 2.664346 3.678398 4.075162 15 H 2.142608 2.077850 3.461911 4.335277 4.365890 16 H 2.970826 2.317723 3.548941 4.667259 4.989872 17 C 1.514020 2.502400 3.589768 3.784757 3.379008 18 H 2.161657 3.380973 4.254149 4.100290 3.415393 19 H 2.240262 3.073517 4.347166 4.748449 4.359820 6 7 8 9 10 6 C 0.000000 7 H 3.614378 0.000000 8 H 3.448260 2.660654 0.000000 9 H 2.170442 4.206358 2.504512 0.000000 10 H 1.070726 3.923037 4.147976 2.872397 0.000000 11 S 3.727886 4.102471 4.123741 4.418373 4.636015 12 O 5.157771 5.093189 5.175281 5.728096 6.051636 13 O 3.449618 4.125307 3.218973 3.406432 4.494767 14 C 3.628403 3.268799 4.447240 4.963035 4.212663 15 H 3.522060 4.098182 5.241640 5.219536 3.950110 16 H 4.327500 3.960445 5.481643 5.911940 4.726025 17 C 2.624259 4.574518 4.621219 3.905893 3.398191 18 H 2.751515 5.300745 4.846484 3.641923 3.567851 19 H 3.402292 5.227202 5.626448 4.929131 3.961840 11 12 13 14 15 11 S 0.000000 12 O 1.431055 0.000000 13 O 1.450873 2.420290 0.000000 14 C 1.828723 2.626012 2.971724 0.000000 15 H 2.400047 3.220932 3.561725 1.230605 0.000000 16 H 2.723028 3.206356 4.004022 1.105158 1.104193 17 C 1.919105 3.109067 2.412254 2.397666 2.010646 18 H 2.597276 3.692480 2.586152 3.456666 3.083849 19 H 2.481872 3.340605 3.340690 2.563349 1.719482 16 17 18 19 16 H 0.000000 17 C 2.985356 0.000000 18 H 4.074327 1.093097 0.000000 19 H 2.737514 1.087842 1.776574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717265 1.106095 -0.150082 2 6 0 0.460547 0.073395 -1.210023 3 6 0 1.313367 -1.024117 -1.173507 4 6 0 1.995702 -1.260047 0.034964 5 6 0 2.393183 -0.166514 0.792489 6 6 0 2.049802 1.170116 0.373729 7 1 0 1.709453 -1.442529 -2.100534 8 1 0 2.125122 -2.277276 0.391352 9 1 0 2.695546 -0.306393 1.827604 10 1 0 2.759574 1.787634 -0.137496 11 16 0 -1.421941 -0.180243 0.229976 12 8 0 -2.777578 -0.634719 0.169833 13 8 0 -0.620048 -0.831385 1.248807 14 6 0 -0.962946 0.329405 -1.465255 15 1 0 -0.986566 1.555998 -1.368817 16 1 0 -1.406625 0.998741 -2.224539 17 6 0 -0.545930 1.488486 0.591789 18 1 0 -0.332405 1.708623 1.640983 19 1 0 -1.157980 2.287006 0.178071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244378 0.9179621 0.8962536 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 354.0388335249 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996838 -0.076255 0.004682 0.021829 Ang= -9.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.208081256981 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0060 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 0.008646350 0.001825215 0.014243697 2 6 0.001698327 0.038468177 0.016242576 3 6 0.001684764 -0.017255067 -0.035098020 4 6 0.004980984 0.016834794 0.004974434 5 6 -0.009016980 -0.002877862 0.002420199 6 6 -0.015912290 -0.043674504 0.008302144 7 1 -0.011358338 -0.011290317 0.015086607 8 1 0.006351154 -0.001820903 -0.002677322 9 1 0.015867995 0.000653401 -0.006859214 10 1 0.000486229 0.037224503 0.002155481 11 16 0.003312540 0.009295959 -0.009797533 12 8 -0.009787026 0.011214757 -0.007201036 13 8 -0.000620582 -0.022777111 0.008398791 14 6 0.021282894 0.032052951 0.002384582 15 1 -0.005513103 0.004595441 -0.005163438 16 1 -0.012203937 -0.057016121 0.007727696 17 6 -0.000213105 -0.003887994 -0.012928456 18 1 -0.000907875 -0.000385417 0.001873076 19 1 0.001222000 0.008820099 -0.004084264 ------------------------------------------------------------------- Cartesian Forces: Max 0.057016121 RMS 0.016116693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025316698 RMS 0.008488541 Search for a saddle point. Step number 76 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.01013 0.01096 0.01286 0.01874 Eigenvalues --- 0.02163 0.02279 0.02756 0.02832 0.03028 Eigenvalues --- 0.03173 0.04124 0.05522 0.07133 0.07606 Eigenvalues --- 0.07711 0.09270 0.09667 0.10229 0.10366 Eigenvalues --- 0.10716 0.11953 0.13863 0.14314 0.15531 Eigenvalues --- 0.16064 0.17352 0.18781 0.21775 0.25033 Eigenvalues --- 0.25859 0.26291 0.26360 0.26502 0.26834 Eigenvalues --- 0.27539 0.27997 0.28818 0.36152 0.36646 Eigenvalues --- 0.41497 0.47001 0.48492 0.49909 0.51452 Eigenvalues --- 0.52040 0.52408 0.67960 0.71727 0.92514 Eigenvalues --- 7.00591 Eigenvectors required to have negative eigenvalues: D22 D8 D40 D34 D6 1 0.29515 0.28918 -0.28666 -0.28492 0.26950 D37 D32 D21 D20 D16 1 -0.24504 -0.22349 0.20644 0.19831 -0.18748 RFO step: Lambda0=6.457084650D-02 Lambda=-2.76652999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.14194581 RMS(Int)= 0.01098452 Iteration 2 RMS(Cart)= 0.01491511 RMS(Int)= 0.00238326 Iteration 3 RMS(Cart)= 0.00015508 RMS(Int)= 0.00237888 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00237888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83827 0.00503 0.00000 0.05676 0.05610 2.89437 R2 2.70840 -0.00792 0.00000 -0.03638 -0.03754 2.67087 R3 2.86108 -0.00242 0.00000 -0.00363 -0.00363 2.85746 R4 2.62745 0.00177 0.00000 -0.01686 -0.01632 2.61112 R5 2.77540 0.00739 0.00000 0.02593 0.02593 2.80133 R6 2.66018 0.01252 0.00000 0.06718 0.06812 2.72830 R7 2.06260 -0.00089 0.00000 -0.00378 -0.00378 2.05882 R8 2.62369 -0.00760 0.00000 -0.04988 -0.04917 2.57452 R9 2.05148 0.00029 0.00000 -0.00081 -0.00081 2.05067 R10 2.72530 -0.00378 0.00000 0.03975 0.03947 2.76478 R11 2.05490 0.00041 0.00000 -0.00006 -0.00006 2.05484 R12 2.02338 0.00287 0.00000 0.00687 0.00687 2.03025 R13 2.70430 0.00160 0.00000 0.00054 0.00054 2.70484 R14 2.74175 -0.00153 0.00000 -0.00502 -0.00502 2.73673 R15 3.45579 -0.00714 0.00000 -0.02451 -0.02451 3.43127 R16 2.32551 0.00799 0.00000 0.05471 0.05471 2.38022 R17 2.08845 0.00987 0.00000 0.03261 0.03261 2.12106 R18 2.06565 0.00040 0.00000 0.01766 0.01766 2.08331 R19 2.05572 0.00299 0.00000 -0.00280 -0.00280 2.05292 A1 2.03482 -0.00064 0.00000 -0.02828 -0.03259 2.00223 A2 1.95719 0.00458 0.00000 -0.02972 -0.02680 1.93039 A3 2.19611 -0.00372 0.00000 0.05708 0.05853 2.25464 A4 2.00355 -0.00165 0.00000 -0.04059 -0.04482 1.95872 A5 1.74006 0.01255 0.00000 0.01144 0.00935 1.74941 A6 2.39891 -0.01115 0.00000 -0.03191 -0.03262 2.36630 A7 2.03997 0.00237 0.00000 0.00619 0.00639 2.04636 A8 2.09772 -0.00040 0.00000 0.00671 0.00561 2.10333 A9 2.08171 -0.00122 0.00000 -0.02783 -0.02796 2.05375 A10 2.06593 0.00010 0.00000 -0.00039 -0.00159 2.06434 A11 2.09054 0.00048 0.00000 -0.02555 -0.02782 2.06271 A12 2.12324 -0.00063 0.00000 0.01656 0.01358 2.13682 A13 2.09831 -0.00081 0.00000 -0.02307 -0.02457 2.07374 A14 2.09170 0.00070 0.00000 0.01776 0.01641 2.10811 A15 2.05086 0.00065 0.00000 -0.01611 -0.01668 2.03418 A16 1.86095 0.01053 0.00000 -0.03889 -0.04431 1.81664 A17 2.05735 0.00205 0.00000 0.02965 0.02920 2.08655 A18 2.11219 -0.00300 0.00000 -0.03210 -0.02966 2.08253 A19 1.99386 0.00167 0.00000 0.01779 0.01801 2.01187 A20 1.86222 0.00274 0.00000 0.03956 0.03975 1.90197 A21 2.26180 -0.00718 0.00000 -0.05029 -0.05012 2.21168 A22 1.60440 0.00713 0.00000 -0.01713 -0.01499 1.58941 A23 1.75049 -0.00419 0.00000 -0.00571 -0.00607 1.74442 A24 2.23201 -0.00225 0.00000 -0.14802 -0.14380 2.08821 A25 1.77248 -0.00403 0.00000 -0.02856 -0.02301 1.74947 A26 2.35309 -0.00015 0.00000 0.14099 0.13510 2.48819 A27 0.97938 0.01208 0.00000 -0.00436 0.00682 0.98620 A28 1.93714 0.00045 0.00000 -0.04135 -0.04153 1.89561 A29 2.05834 -0.00167 0.00000 0.01631 0.01615 2.07449 A30 1.90404 -0.00268 0.00000 -0.01769 -0.01797 1.88608 D1 0.44629 -0.00392 0.00000 0.15581 0.15462 0.60092 D2 -3.14132 -0.00778 0.00000 0.06096 0.06080 -3.08052 D3 -2.26846 -0.00342 0.00000 0.14230 0.14035 -2.12811 D4 0.42711 -0.00727 0.00000 0.04745 0.04652 0.47364 D5 -0.91916 0.00592 0.00000 -0.17157 -0.17144 -1.09060 D6 1.52477 0.01586 0.00000 -0.23551 -0.23700 1.28778 D7 1.72978 0.00776 0.00000 -0.18423 -0.18421 1.54557 D8 -2.10947 0.01770 0.00000 -0.24817 -0.24977 -2.35924 D9 2.54257 -0.00233 0.00000 -0.17690 -0.17790 2.36467 D10 -1.52632 -0.00721 0.00000 -0.22723 -0.22802 -1.75434 D11 -0.12483 -0.00297 0.00000 -0.16374 -0.16295 -0.28778 D12 2.08947 -0.00786 0.00000 -0.21406 -0.21307 1.87640 D13 0.34114 -0.00637 0.00000 -0.06585 -0.06425 0.27689 D14 -2.42182 -0.00824 0.00000 -0.01731 -0.01493 -2.43674 D15 -2.12049 -0.01141 0.00000 0.06486 0.06346 -2.05703 D16 1.39974 -0.01328 0.00000 0.11339 0.11278 1.51252 D17 -1.12437 0.00763 0.00000 -0.05256 -0.05668 -1.18105 D18 0.65781 0.00459 0.00000 -0.08539 -0.08328 0.57454 D19 1.61400 0.01767 0.00000 -0.04743 -0.04487 1.56912 D20 1.39962 0.00999 0.00000 -0.18208 -0.18656 1.21306 D21 -3.10138 0.00695 0.00000 -0.21491 -0.21317 2.96864 D22 -2.14519 0.02003 0.00000 -0.17695 -0.17476 -2.31996 D23 -0.60252 0.00772 0.00000 -0.00378 -0.00297 -0.60549 D24 2.45111 0.00709 0.00000 -0.12131 -0.11962 2.33149 D25 2.16406 0.00975 0.00000 -0.04412 -0.04353 2.12053 D26 -1.06550 0.00912 0.00000 -0.16166 -0.16018 -1.22568 D27 0.05349 0.00010 0.00000 -0.01877 -0.01847 0.03502 D28 2.87908 0.00216 0.00000 -0.09936 -0.10114 2.77795 D29 -2.99841 0.00069 0.00000 0.10333 0.10564 -2.89276 D30 -0.17282 0.00275 0.00000 0.02274 0.02298 -0.14983 D31 0.67808 -0.00470 0.00000 0.09693 0.09533 0.77341 D32 -1.73919 -0.01775 0.00000 0.13346 0.13205 -1.60714 D33 -2.15473 -0.00673 0.00000 0.16963 0.16856 -1.98616 D34 1.71119 -0.01978 0.00000 0.20616 0.20529 1.91648 D35 -2.68789 -0.01140 0.00000 -0.07527 -0.07725 -2.76514 D36 1.83394 -0.00835 0.00000 -0.06365 -0.06661 1.76733 D37 0.90553 -0.02206 0.00000 0.04279 0.04783 0.95336 D38 -0.18261 -0.01467 0.00000 -0.04884 -0.05089 -0.23351 D39 -1.94396 -0.01161 0.00000 -0.03722 -0.04025 -1.98421 D40 -2.87237 -0.02532 0.00000 0.06921 0.07419 -2.79818 Item Value Threshold Converged? Maximum Force 0.025317 0.000450 NO RMS Force 0.008489 0.000300 NO Maximum Displacement 0.497707 0.001800 NO RMS Displacement 0.149763 0.001200 NO Predicted change in Energy= 2.934712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786639 0.612278 -0.805847 2 6 0 0.747072 -0.917218 -0.735253 3 6 0 1.773012 -1.431650 0.034182 4 6 0 2.468596 -0.515260 0.906432 5 6 0 2.644688 0.768476 0.485623 6 6 0 2.085054 1.170584 -0.804980 7 1 0 2.300897 -2.332011 -0.278311 8 1 0 2.651913 -0.822150 1.931031 9 1 0 2.844798 1.565204 1.198059 10 1 0 2.693377 1.098585 -1.687596 11 16 0 -0.988200 -0.392197 0.783898 12 8 0 -2.241005 -0.849384 1.303702 13 8 0 0.019453 -0.087157 1.778342 14 6 0 -0.713183 -1.148195 -0.843917 15 1 0 -1.030330 -0.187009 -1.593599 16 1 0 -1.180646 -1.279972 -1.855810 17 6 0 -0.507292 1.202313 -0.291988 18 1 0 -0.268485 2.049115 0.372298 19 1 0 -1.252451 1.536057 -1.008599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531636 0.000000 3 C 2.419963 1.381746 0.000000 4 C 2.651833 2.412539 1.443754 0.000000 5 C 2.268179 2.816566 2.409185 1.362376 0.000000 6 C 1.413361 2.480721 2.751942 2.432716 1.463057 7 H 3.352627 2.150536 1.089479 2.175390 3.211668 8 H 3.609339 3.278189 2.177612 1.085168 2.149267 9 H 3.026504 3.781609 3.388874 2.134222 1.087375 10 H 2.156299 2.959480 3.195884 3.063332 2.198686 11 S 2.585791 2.365299 3.044147 3.461156 3.825442 12 O 3.969040 3.618086 4.250065 4.738123 5.211211 13 O 2.784927 2.745285 2.815089 2.634730 3.048785 14 C 2.313046 1.482398 2.651899 3.686197 4.088594 15 H 2.135600 2.104548 3.472395 4.312816 4.329188 16 H 2.924593 2.259057 3.509868 4.640230 4.930682 17 C 1.512101 2.502464 3.499133 3.638980 3.275342 18 H 2.136776 3.325230 4.049414 3.788526 3.184250 19 H 2.247746 3.176692 4.364413 4.660627 4.243768 6 7 8 9 10 6 C 0.000000 7 H 3.548541 0.000000 8 H 3.431920 2.698904 0.000000 9 H 2.178325 4.202830 2.504778 0.000000 10 H 1.074361 3.729492 4.096999 2.927057 0.000000 11 S 3.796276 3.963499 3.840729 4.323751 4.678111 12 O 5.219349 5.032874 4.933045 5.630878 6.090203 13 O 3.538669 3.804494 2.737403 3.324094 4.535260 14 C 3.634335 3.287249 4.373844 4.918479 4.167070 15 H 3.488638 4.174696 5.136665 5.087260 3.940505 16 H 4.215954 3.964395 5.407242 5.798736 4.549053 17 C 2.642806 4.514151 4.361289 3.686249 3.493245 18 H 2.774337 5.120476 4.382069 3.257082 3.730857 19 H 3.363625 5.302976 5.426475 4.653777 4.027652 11 12 13 14 15 11 S 0.000000 12 O 1.431341 0.000000 13 O 1.448217 2.432271 0.000000 14 C 1.815751 2.652507 2.922122 0.000000 15 H 2.386707 3.209179 3.532987 1.259557 0.000000 16 H 2.791637 3.360399 4.008753 1.122414 1.133983 17 C 1.982742 3.124332 2.495288 2.423202 1.974329 18 H 2.578256 3.627622 2.573621 3.449598 3.073339 19 H 2.645948 3.466166 3.466931 2.742835 1.833172 16 17 18 19 16 H 0.000000 17 C 3.010097 0.000000 18 H 4.108445 1.102442 0.000000 19 H 2.941588 1.086361 1.771524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793347 1.129503 0.089478 2 6 0 0.435085 0.360357 -1.185658 3 6 0 1.173456 -0.799667 -1.321211 4 6 0 1.862012 -1.285720 -0.149003 5 6 0 2.368099 -0.373278 0.727006 6 6 0 2.153552 1.050074 0.465142 7 1 0 1.559080 -1.099282 -2.295115 8 1 0 1.783911 -2.341248 0.090477 9 1 0 2.586347 -0.650753 1.755481 10 1 0 2.890006 1.599405 -0.091744 11 16 0 -1.413683 -0.215262 0.172782 12 8 0 -2.807698 -0.538680 0.143490 13 8 0 -0.570772 -1.174138 0.856441 14 6 0 -0.994748 0.727246 -1.321582 15 1 0 -0.965729 1.894522 -0.849236 16 1 0 -1.280254 1.640290 -1.908650 17 6 0 -0.428931 1.314955 0.960163 18 1 0 -0.154372 1.091423 2.004207 19 1 0 -0.943551 2.271565 0.944605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498717 0.9454466 0.9003887 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 355.2837765547 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993290 -0.113651 -0.009754 0.019086 Ang= -13.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.242059433182 A.U. after 21 cycles NFock= 20 Conv=0.46D-08 -V/T= 1.0070 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 -0.012127853 -0.000168683 0.009160395 2 6 0.002767948 0.032967672 0.035153426 3 6 0.010703339 -0.014324130 -0.035811783 4 6 -0.003142299 0.003287574 0.002407739 5 6 -0.007666480 -0.005918401 -0.000486802 6 6 -0.008717533 -0.028001686 0.007774046 7 1 -0.010648370 -0.011159693 0.014412404 8 1 0.006662662 -0.003824824 -0.001474686 9 1 0.016843575 0.001400492 -0.006259090 10 1 0.001965579 0.037478961 -0.002325275 11 16 -0.003514102 0.017665109 -0.027299520 12 8 -0.005200949 0.011427426 -0.006867329 13 8 -0.005216760 -0.018178823 0.004229069 14 6 0.031256848 0.041037984 -0.007587113 15 1 -0.007176598 -0.009325729 0.000359858 16 1 -0.011703265 -0.047701762 0.011620407 17 6 0.006592345 -0.006343587 0.003449696 18 1 -0.002072465 -0.000063499 -0.002539363 19 1 0.000394377 -0.000254402 0.002083922 ------------------------------------------------------------------- Cartesian Forces: Max 0.047701762 RMS 0.016013093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034373905 RMS 0.011350439 Search for a saddle point. Step number 77 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00881 0.00823 0.01059 0.01238 0.01716 Eigenvalues --- 0.01889 0.02262 0.02704 0.02819 0.02961 Eigenvalues --- 0.03191 0.04332 0.05563 0.07106 0.07220 Eigenvalues --- 0.07805 0.09099 0.09539 0.10055 0.10435 Eigenvalues --- 0.10570 0.11979 0.13626 0.13995 0.15432 Eigenvalues --- 0.16062 0.17152 0.19202 0.21801 0.25044 Eigenvalues --- 0.25941 0.26290 0.26316 0.26491 0.26841 Eigenvalues --- 0.27490 0.27989 0.28805 0.36041 0.36760 Eigenvalues --- 0.41425 0.46904 0.48487 0.49306 0.51312 Eigenvalues --- 0.51820 0.52339 0.67786 0.71098 0.93039 Eigenvalues --- 6.77541 Eigenvectors required to have negative eigenvalues: D6 D34 D8 D32 D12 1 -0.37099 0.36589 -0.30265 0.27304 -0.20740 D26 D1 D33 D2 D22 1 -0.19764 0.19245 0.18407 0.17963 -0.17437 RFO step: Lambda0=2.995487755D-02 Lambda=-6.10528462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.18165024 RMS(Int)= 0.01117899 Iteration 2 RMS(Cart)= 0.01594121 RMS(Int)= 0.00160046 Iteration 3 RMS(Cart)= 0.00010794 RMS(Int)= 0.00159849 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00159849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89437 -0.00248 0.00000 0.06289 0.06172 2.95609 R2 2.67087 0.00198 0.00000 -0.01311 -0.01241 2.65845 R3 2.85746 -0.00579 0.00000 -0.01566 -0.01566 2.84179 R4 2.61112 -0.00004 0.00000 -0.04149 -0.04234 2.56878 R5 2.80133 0.00419 0.00000 0.01157 0.01157 2.81290 R6 2.72830 -0.00032 0.00000 0.03434 0.03495 2.76325 R7 2.05882 -0.00007 0.00000 0.00270 0.00270 2.06152 R8 2.57452 0.00168 0.00000 -0.02813 -0.02743 2.54708 R9 2.05067 0.00081 0.00000 -0.00019 -0.00019 2.05048 R10 2.76478 0.00249 0.00000 0.04560 0.04572 2.81050 R11 2.05484 0.00002 0.00000 0.00166 0.00166 2.05650 R12 2.03025 0.00051 0.00000 -0.00371 -0.00371 2.02654 R13 2.70484 -0.00159 0.00000 0.00670 0.00670 2.71154 R14 2.73673 -0.00455 0.00000 -0.00204 -0.00204 2.73469 R15 3.43127 -0.02019 0.00000 -0.10426 -0.10426 3.32701 R16 2.38022 -0.00552 0.00000 -0.02027 -0.02027 2.35995 R17 2.12106 0.00000 0.00000 0.01599 0.01599 2.13704 R18 2.08331 -0.00203 0.00000 0.01241 0.01241 2.09572 R19 2.05292 -0.00172 0.00000 0.00185 0.00185 2.05477 A1 2.00223 0.00754 0.00000 -0.03792 -0.04194 1.96029 A2 1.93039 -0.01567 0.00000 0.01755 0.01697 1.94736 A3 2.25464 0.00577 0.00000 0.05504 0.05624 2.31088 A4 1.95872 0.00061 0.00000 0.00086 -0.00063 1.95809 A5 1.74941 -0.01975 0.00000 -0.08637 -0.08239 1.66702 A6 2.36630 0.02331 0.00000 0.07681 0.07603 2.44233 A7 2.04636 0.00308 0.00000 0.00792 0.00488 2.05125 A8 2.10333 -0.00124 0.00000 0.00202 0.00208 2.10541 A9 2.05375 -0.00109 0.00000 -0.03233 -0.03085 2.02289 A10 2.06434 0.00077 0.00000 -0.01331 -0.01458 2.04976 A11 2.06271 -0.00059 0.00000 -0.02243 -0.02384 2.03888 A12 2.13682 -0.00058 0.00000 0.01696 0.01480 2.15162 A13 2.07374 0.00508 0.00000 0.03092 0.03015 2.10389 A14 2.10811 -0.00296 0.00000 -0.00560 -0.00611 2.10200 A15 2.03418 -0.00220 0.00000 -0.04872 -0.04910 1.98508 A16 1.81664 0.00058 0.00000 -0.05367 -0.05535 1.76129 A17 2.08655 0.00325 0.00000 0.00876 0.00386 2.09041 A18 2.08253 0.00248 0.00000 -0.05566 -0.05917 2.02336 A19 2.01187 0.00006 0.00000 -0.00417 -0.00444 2.00743 A20 1.90197 -0.00021 0.00000 -0.00395 -0.00418 1.89779 A21 2.21168 -0.00085 0.00000 -0.01182 -0.01203 2.19965 A22 1.58941 0.01737 0.00000 0.12988 0.13021 1.71962 A23 1.74442 -0.00040 0.00000 0.04137 0.04339 1.78782 A24 2.08821 -0.00101 0.00000 -0.02026 -0.01884 2.06937 A25 1.74947 -0.01963 0.00000 -0.05498 -0.05704 1.69244 A26 2.48819 -0.01759 0.00000 -0.09101 -0.09216 2.39603 A27 0.98620 0.00850 0.00000 0.00630 0.00736 0.99357 A28 1.89561 0.00194 0.00000 -0.01919 -0.01948 1.87613 A29 2.07449 0.00134 0.00000 0.00655 0.00632 2.08081 A30 1.88608 -0.00222 0.00000 -0.04341 -0.04387 1.84220 D1 0.60092 0.00016 0.00000 0.15636 0.15533 0.75625 D2 -3.08052 0.01398 0.00000 0.17737 0.17906 -2.90145 D3 -2.12811 0.00351 0.00000 0.07143 0.07235 -2.05576 D4 0.47364 0.01732 0.00000 0.09245 0.09608 0.56972 D5 -1.09060 0.01233 0.00000 -0.08030 -0.07789 -1.16849 D6 1.28778 0.01977 0.00000 -0.21323 -0.21245 1.07533 D7 1.54557 0.00224 0.00000 0.00590 0.00773 1.55329 D8 -2.35924 0.00967 0.00000 -0.12703 -0.12683 -2.48607 D9 2.36467 -0.00119 0.00000 -0.09795 -0.09735 2.26732 D10 -1.75434 -0.00149 0.00000 -0.16994 -0.16900 -1.92334 D11 -0.28778 0.00354 0.00000 -0.16806 -0.16900 -0.45678 D12 1.87640 0.00324 0.00000 -0.24005 -0.24065 1.63575 D13 0.27689 -0.00904 0.00000 -0.11623 -0.11426 0.16263 D14 -2.43674 -0.01071 0.00000 -0.05148 -0.04965 -2.48639 D15 -2.05703 -0.00456 0.00000 -0.05465 -0.05373 -2.11076 D16 1.51252 -0.00622 0.00000 0.01010 0.01088 1.52341 D17 -1.18105 0.03437 0.00000 0.06333 0.06128 -1.11976 D18 0.57454 0.01756 0.00000 0.03320 0.03588 0.61041 D19 1.56912 0.02737 0.00000 0.06714 0.06965 1.63878 D20 1.21306 0.03393 0.00000 0.02351 0.01937 1.23243 D21 2.96864 0.01712 0.00000 -0.00661 -0.00603 2.96261 D22 -2.31996 0.02693 0.00000 0.02732 0.02774 -2.29221 D23 -0.60549 0.01077 0.00000 0.05379 0.05378 -0.55171 D24 2.33149 0.00858 0.00000 -0.04234 -0.04157 2.28992 D25 2.12053 0.01231 0.00000 -0.00085 -0.00004 2.12048 D26 -1.22568 0.01012 0.00000 -0.09698 -0.09540 -1.32108 D27 0.03502 0.00029 0.00000 -0.00324 -0.00380 0.03122 D28 2.77795 -0.00038 0.00000 -0.08040 -0.08126 2.69669 D29 -2.89276 0.00258 0.00000 0.10229 0.10330 -2.78946 D30 -0.14983 0.00190 0.00000 0.02514 0.02584 -0.12399 D31 0.77341 -0.01333 0.00000 0.02424 0.02671 0.80012 D32 -1.60714 -0.02116 0.00000 0.12209 0.12088 -1.48626 D33 -1.98616 -0.01241 0.00000 0.08939 0.09106 -1.89510 D34 1.91648 -0.02024 0.00000 0.18724 0.18523 2.10171 D35 -2.76514 -0.01033 0.00000 -0.09955 -0.10210 -2.86724 D36 1.76733 -0.01216 0.00000 -0.16308 -0.16216 1.60517 D37 0.95336 -0.01386 0.00000 -0.17541 -0.17393 0.77943 D38 -0.23351 -0.01199 0.00000 -0.13506 -0.13752 -0.37102 D39 -1.98421 -0.01382 0.00000 -0.19859 -0.19758 -2.18179 D40 -2.79818 -0.01553 0.00000 -0.21092 -0.20935 -3.00753 Item Value Threshold Converged? Maximum Force 0.034374 0.000450 NO RMS Force 0.011350 0.000300 NO Maximum Displacement 0.688054 0.001800 NO RMS Displacement 0.182498 0.001200 NO Predicted change in Energy=-1.818368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778627 0.603819 -0.719851 2 6 0 0.808847 -0.959410 -0.670643 3 6 0 1.843786 -1.429696 0.074699 4 6 0 2.607237 -0.460044 0.858977 5 6 0 2.722405 0.787690 0.362372 6 6 0 2.057233 1.156929 -0.915566 7 1 0 2.383095 -2.328509 -0.227564 8 1 0 2.785734 -0.705018 1.900852 9 1 0 2.893107 1.632096 1.027304 10 1 0 2.603431 0.931954 -1.810601 11 16 0 -1.167711 -0.367226 0.683996 12 8 0 -2.529095 -0.732359 0.952720 13 8 0 -0.344650 -0.167475 1.857399 14 6 0 -0.661936 -1.135558 -0.817170 15 1 0 -0.970629 -0.196024 -1.579771 16 1 0 -1.086870 -1.295562 -1.852886 17 6 0 -0.480559 1.152126 -0.107267 18 1 0 -0.183954 1.934898 0.620186 19 1 0 -1.224193 1.617775 -0.749518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564295 0.000000 3 C 2.429209 1.359339 0.000000 4 C 2.639757 2.413153 1.462249 0.000000 5 C 2.232328 2.789477 2.402400 1.347858 0.000000 6 C 1.406793 2.469280 2.777915 2.462948 1.487252 7 H 3.378641 2.132840 1.090909 2.173010 3.189647 8 H 3.551002 3.253518 2.178820 1.085070 2.144553 9 H 2.929323 3.734042 3.373885 2.118280 1.088254 10 H 2.151121 2.845575 3.115896 3.010702 2.181004 11 S 2.588812 2.468301 3.251031 3.780141 4.070660 12 O 3.940037 3.718698 4.514343 5.144400 5.498847 13 O 2.915281 2.889414 3.092001 3.129869 3.543201 14 C 2.260559 1.488523 2.675928 3.735409 4.067427 15 H 2.106919 2.139114 3.490007 4.338009 4.286970 16 H 2.893354 2.259301 3.510317 4.658188 4.874206 17 C 1.503811 2.537429 3.478720 3.614858 3.257660 18 H 2.119914 3.320981 3.966079 3.685582 3.135200 19 H 2.245056 3.283498 4.402148 4.645906 4.183417 6 7 8 9 10 6 C 0.000000 7 H 3.567606 0.000000 8 H 3.453950 2.707027 0.000000 9 H 2.167768 4.185833 2.497342 0.000000 10 H 1.072397 3.631140 4.060517 2.937315 0.000000 11 S 3.909208 4.157619 4.150250 4.539317 4.704508 12 O 5.300406 5.298149 5.398807 5.915784 6.062072 13 O 3.900310 4.056813 3.176499 3.796128 4.832614 14 C 3.557957 3.323098 4.411285 4.868298 3.990506 15 H 3.382247 4.198026 5.146268 5.006728 3.754934 16 H 4.096176 3.968540 5.425528 5.718995 4.310677 17 C 2.663410 4.508858 4.260305 3.591552 3.529988 18 H 2.826073 5.048273 4.174723 3.118612 3.831990 19 H 3.317786 5.371976 5.338478 4.484358 4.030751 11 12 13 14 15 11 S 0.000000 12 O 1.434887 0.000000 13 O 1.447137 2.430913 0.000000 14 C 1.760580 2.604105 2.862023 0.000000 15 H 2.278770 3.021586 3.493823 1.248829 0.000000 16 H 2.702612 3.204472 3.948377 1.130875 1.138897 17 C 1.845726 2.978483 2.370597 2.402157 2.055711 18 H 2.504321 3.567146 2.444686 3.423764 3.162199 19 H 2.449159 3.181747 3.279745 2.810970 2.010842 16 17 18 19 16 H 0.000000 17 C 3.066916 0.000000 18 H 4.167399 1.109006 0.000000 19 H 3.118303 1.087339 1.748929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772768 1.053722 -0.008477 2 6 0 0.545517 0.063577 -1.198010 3 6 0 1.353883 -1.026513 -1.120225 4 6 0 2.120442 -1.212956 0.110952 5 6 0 2.513491 -0.105837 0.771649 6 6 0 2.137542 1.244498 0.274480 7 1 0 1.786157 -1.463389 -2.021536 8 1 0 2.081817 -2.196550 0.567489 9 1 0 2.703166 -0.141174 1.842664 10 1 0 2.782277 1.665707 -0.471800 11 16 0 -1.509308 -0.158092 0.151459 12 8 0 -2.936911 -0.271848 0.062509 13 8 0 -0.871872 -1.120687 1.023980 14 6 0 -0.889402 0.405876 -1.396862 15 1 0 -0.913557 1.626536 -1.134221 16 1 0 -1.155993 1.196265 -2.160466 17 6 0 -0.467417 1.206928 0.828134 18 1 0 -0.175420 1.057770 1.887560 19 1 0 -1.010192 2.148828 0.805201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1843068 0.8618624 0.8398154 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 352.8304534685 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996646 0.079503 0.019239 -0.002618 Ang= 9.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.235751161038 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0069 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 -0.003269263 0.006706127 0.008264728 2 6 -0.018299310 0.039830366 0.047082533 3 6 0.017090924 -0.017583704 -0.037238882 4 6 -0.010982360 0.000323891 0.004491159 5 6 -0.011214377 -0.001361951 0.000449398 6 6 -0.007163764 -0.030996989 0.012267801 7 1 -0.009519665 -0.011746924 0.015296213 8 1 0.008601425 -0.004493867 -0.001406546 9 1 0.017517327 0.003278239 -0.006602716 10 1 0.003624266 0.037265700 -0.008625114 11 16 0.010301086 -0.000232661 0.016699839 12 8 -0.006850607 0.012006987 -0.009846764 13 8 -0.000563789 -0.025417263 0.010328970 14 6 0.026412312 0.029115054 -0.029555860 15 1 -0.002207939 -0.007082837 -0.005782790 16 1 -0.009908794 -0.048766871 0.010963494 17 6 -0.005349102 0.011261135 -0.022937139 18 1 -0.000683279 -0.000300080 0.001067468 19 1 0.002464907 0.008195650 -0.004915792 ------------------------------------------------------------------- Cartesian Forces: Max 0.048766871 RMS 0.017465923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031887147 RMS 0.011131807 Search for a saddle point. Step number 78 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01795 0.00148 0.01086 0.01212 0.01844 Eigenvalues --- 0.02014 0.02608 0.02806 0.02836 0.03152 Eigenvalues --- 0.03298 0.04573 0.05569 0.06618 0.07172 Eigenvalues --- 0.08130 0.08914 0.09490 0.09811 0.10319 Eigenvalues --- 0.10515 0.11990 0.13672 0.14066 0.15394 Eigenvalues --- 0.16059 0.17177 0.19772 0.21832 0.25128 Eigenvalues --- 0.26068 0.26289 0.26372 0.26632 0.26862 Eigenvalues --- 0.27462 0.27997 0.29097 0.36581 0.36770 Eigenvalues --- 0.41565 0.46815 0.48560 0.49294 0.51241 Eigenvalues --- 0.51773 0.52361 0.67898 0.71680 0.97528 Eigenvalues --- 6.77099 Eigenvectors required to have negative eigenvalues: D39 D12 D38 D10 D36 1 0.31760 0.31671 0.30665 0.28330 0.28178 D35 D11 D40 D9 D37 1 0.27082 0.24317 0.22395 0.20975 0.18813 RFO step: Lambda0=1.905117546D-02 Lambda=-6.90509286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.16155181 RMS(Int)= 0.02434128 Iteration 2 RMS(Cart)= 0.02057949 RMS(Int)= 0.00285883 Iteration 3 RMS(Cart)= 0.00099786 RMS(Int)= 0.00268419 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00268418 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95609 0.02905 0.00000 -0.06314 -0.06423 2.89186 R2 2.65845 0.00248 0.00000 0.00865 0.00819 2.66665 R3 2.84179 -0.00094 0.00000 0.01241 0.01241 2.85420 R4 2.56878 0.00219 0.00000 0.03199 0.03201 2.60079 R5 2.81290 -0.01149 0.00000 -0.00947 -0.00947 2.80343 R6 2.76325 0.00012 0.00000 -0.04285 -0.04167 2.72158 R7 2.06152 0.00073 0.00000 -0.00205 -0.00205 2.05947 R8 2.54708 0.00653 0.00000 0.03072 0.03153 2.57861 R9 2.05048 0.00108 0.00000 0.00093 0.00093 2.05142 R10 2.81050 0.00087 0.00000 -0.05789 -0.05824 2.75226 R11 2.05650 0.00126 0.00000 -0.00044 -0.00044 2.05606 R12 2.02654 0.00123 0.00000 0.00816 0.00816 2.03470 R13 2.71154 0.00160 0.00000 -0.00165 -0.00165 2.70989 R14 2.73469 0.00455 0.00000 0.00372 0.00372 2.73842 R15 3.32701 0.00787 0.00000 0.05735 0.05735 3.38437 R16 2.35995 -0.00125 0.00000 -0.01795 -0.01795 2.34200 R17 2.13704 0.00058 0.00000 -0.01591 -0.01591 2.12114 R18 2.09572 0.00031 0.00000 -0.01048 -0.01048 2.08524 R19 2.05477 0.00473 0.00000 0.00235 0.00235 2.05713 A1 1.96029 -0.00907 0.00000 0.05028 0.04345 2.00374 A2 1.94736 0.02712 0.00000 0.00669 0.00924 1.95660 A3 2.31088 -0.01710 0.00000 -0.06932 -0.06552 2.24535 A4 1.95809 0.00387 0.00000 0.03415 0.03125 1.98934 A5 1.66702 0.01980 0.00000 0.03249 0.03695 1.70397 A6 2.44233 -0.02021 0.00000 -0.05391 -0.05434 2.38799 A7 2.05125 0.00048 0.00000 0.01402 0.01044 2.06168 A8 2.10541 0.00279 0.00000 -0.00953 -0.00962 2.09580 A9 2.02289 -0.00081 0.00000 0.02491 0.02657 2.04947 A10 2.04976 0.00038 0.00000 0.02117 0.01999 2.06975 A11 2.03888 0.00042 0.00000 0.02179 0.02012 2.05900 A12 2.15162 0.00077 0.00000 -0.01563 -0.01761 2.13401 A13 2.10389 0.00128 0.00000 -0.00800 -0.01019 2.09370 A14 2.10200 0.00282 0.00000 -0.00238 -0.00338 2.09863 A15 1.98508 -0.00094 0.00000 0.04156 0.04193 2.02701 A16 1.76129 0.00693 0.00000 0.11142 0.10347 1.86476 A17 2.09041 0.01022 0.00000 -0.00407 -0.01305 2.07736 A18 2.02336 -0.00363 0.00000 0.05841 0.05367 2.07703 A19 2.00743 0.00568 0.00000 -0.00981 -0.00978 1.99764 A20 1.89779 -0.00008 0.00000 -0.01081 -0.01078 1.88700 A21 2.19965 -0.01180 0.00000 0.01919 0.01921 2.21886 A22 1.71962 -0.01597 0.00000 -0.03058 -0.03263 1.68699 A23 1.78782 -0.00376 0.00000 -0.03253 -0.03283 1.75499 A24 2.06937 0.00458 0.00000 0.13622 0.13593 2.20530 A25 1.69244 0.01768 0.00000 0.01708 0.02100 1.71344 A26 2.39603 0.01908 0.00000 -0.04809 -0.05389 2.34214 A27 0.99357 0.00627 0.00000 0.09127 0.09820 1.09177 A28 1.87613 0.00135 0.00000 0.02074 0.02058 1.89671 A29 2.08081 -0.00832 0.00000 -0.00132 -0.00147 2.07934 A30 1.84220 -0.00068 0.00000 0.01989 0.01963 1.86183 D1 0.75625 -0.00908 0.00000 -0.16604 -0.16597 0.59028 D2 -2.90145 -0.01441 0.00000 -0.17872 -0.17582 -3.07728 D3 -2.05576 -0.00748 0.00000 -0.12019 -0.12009 -2.17585 D4 0.56972 -0.01281 0.00000 -0.13286 -0.12994 0.43978 D5 -1.16849 0.00792 0.00000 0.16871 0.17134 -0.99714 D6 1.07533 0.01633 0.00000 0.34331 0.34239 1.41772 D7 1.55329 0.01759 0.00000 0.13831 0.14109 1.69438 D8 -2.48607 0.02600 0.00000 0.31292 0.31213 -2.17394 D9 2.26732 0.00040 0.00000 0.16473 0.16434 2.43166 D10 -1.92334 -0.00509 0.00000 0.20751 0.20731 -1.71602 D11 -0.45678 -0.00280 0.00000 0.18695 0.18715 -0.26963 D12 1.63575 -0.00829 0.00000 0.22974 0.23013 1.86588 D13 0.16263 0.00299 0.00000 0.02834 0.03120 0.19383 D14 -2.48639 -0.00221 0.00000 -0.04389 -0.04155 -2.52795 D15 -2.11076 -0.01656 0.00000 -0.02468 -0.02277 -2.13353 D16 1.52341 -0.02176 0.00000 -0.09692 -0.09553 1.42788 D17 -1.11976 -0.01964 0.00000 0.04435 0.04096 -1.07880 D18 0.61041 -0.00589 0.00000 0.04848 0.04971 0.66012 D19 1.63878 -0.00095 0.00000 0.12661 0.13093 1.76971 D20 1.23243 -0.00329 0.00000 0.10049 0.09566 1.32810 D21 2.96261 0.01046 0.00000 0.10462 0.10441 3.06701 D22 -2.29221 0.01539 0.00000 0.18275 0.18563 -2.10658 D23 -0.55171 -0.00092 0.00000 0.03495 0.03551 -0.51619 D24 2.28992 0.00457 0.00000 0.12479 0.12477 2.41469 D25 2.12048 0.00503 0.00000 0.09422 0.09628 2.21676 D26 -1.32108 0.01052 0.00000 0.18406 0.18553 -1.13555 D27 0.03122 0.00085 0.00000 0.01435 0.01246 0.04368 D28 2.69669 0.00828 0.00000 0.10093 0.09794 2.79463 D29 -2.78946 -0.00495 0.00000 -0.08928 -0.08821 -2.87767 D30 -0.12399 0.00247 0.00000 -0.00270 -0.00273 -0.12672 D31 0.80012 0.00400 0.00000 -0.10808 -0.10751 0.69261 D32 -1.48626 -0.01247 0.00000 -0.23285 -0.23616 -1.72242 D33 -1.89510 -0.00389 0.00000 -0.17903 -0.17871 -2.07381 D34 2.10171 -0.02036 0.00000 -0.30380 -0.30736 1.79434 D35 -2.86724 -0.00928 0.00000 0.09867 0.09585 -2.77139 D36 1.60517 -0.00609 0.00000 0.13381 0.13136 1.73653 D37 0.77943 -0.02488 0.00000 -0.08400 -0.07872 0.70072 D38 -0.37102 -0.01629 0.00000 0.09079 0.08796 -0.28306 D39 -2.18179 -0.01310 0.00000 0.12593 0.12347 -2.05833 D40 -3.00753 -0.03189 0.00000 -0.09188 -0.08661 -3.09414 Item Value Threshold Converged? Maximum Force 0.031887 0.000450 NO RMS Force 0.011132 0.000300 NO Maximum Displacement 0.672007 0.001800 NO RMS Displacement 0.169265 0.001200 NO Predicted change in Energy=-4.300018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776539 0.608443 -0.734650 2 6 0 0.794300 -0.921275 -0.696145 3 6 0 1.834808 -1.450421 0.032890 4 6 0 2.612218 -0.557585 0.853042 5 6 0 2.739055 0.743772 0.462711 6 6 0 2.050369 1.215590 -0.730725 7 1 0 2.307255 -2.379738 -0.284734 8 1 0 2.899078 -0.896113 1.843779 9 1 0 3.026366 1.506539 1.183425 10 1 0 2.597618 1.287565 -1.655201 11 16 0 -1.118966 -0.299540 0.709959 12 8 0 -2.411503 -0.771361 1.113847 13 8 0 -0.240706 0.056351 1.806277 14 6 0 -0.669067 -1.138116 -0.807212 15 1 0 -0.972234 -0.237556 -1.602840 16 1 0 -1.229505 -1.433445 -1.733819 17 6 0 -0.539393 1.173809 -0.255151 18 1 0 -0.336281 2.059739 0.370550 19 1 0 -1.286045 1.473750 -0.988337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530306 0.000000 3 C 2.438846 1.376278 0.000000 4 C 2.692603 2.416004 1.440199 0.000000 5 C 2.302924 2.810231 2.411823 1.364542 0.000000 6 C 1.411129 2.478931 2.781580 2.442979 1.456431 7 H 3.387439 2.141356 1.089826 2.169742 3.240593 8 H 3.662944 3.298778 2.172383 1.085564 2.149925 9 H 3.089872 3.795943 3.389271 2.131028 1.088021 10 H 2.150569 3.008441 3.305767 3.113852 2.191179 11 S 2.550347 2.454439 3.241563 3.742833 4.004242 12 O 3.935024 3.684525 4.434044 5.035027 5.408129 13 O 2.792115 2.879081 3.118176 3.069976 3.340163 14 C 2.268371 1.483509 2.659454 3.722941 4.095058 15 H 2.127833 2.100050 3.467872 4.356842 4.359263 16 H 3.031807 2.331282 3.537169 4.713578 5.031350 17 C 1.510375 2.522417 3.550546 3.762774 3.383560 18 H 2.136842 3.361918 4.141118 3.972006 3.346334 19 H 2.251081 3.185806 4.396976 4.765863 4.340488 6 7 8 9 10 6 C 0.000000 7 H 3.631981 0.000000 8 H 3.436228 2.661196 0.000000 9 H 2.168223 4.216132 2.494996 0.000000 10 H 1.076716 3.925762 4.135479 2.879161 0.000000 11 S 3.796824 4.129846 4.217360 4.546412 4.682508 12 O 5.220989 5.177797 5.361962 5.896108 6.082606 13 O 3.609604 4.098654 3.281286 3.628326 4.642607 14 C 3.597376 3.266971 4.451738 4.961155 4.156229 15 H 3.465306 4.132964 5.224934 5.176286 3.882342 16 H 4.333723 3.937511 5.489365 5.938540 4.696482 17 C 2.633398 4.553238 4.529146 3.859384 3.437138 18 H 2.760705 5.208323 4.623311 3.503454 3.647970 19 H 3.356288 5.315659 5.581432 4.828510 3.944897 11 12 13 14 15 11 S 0.000000 12 O 1.434013 0.000000 13 O 1.449107 2.424238 0.000000 14 C 1.790929 2.619363 2.905266 0.000000 15 H 2.318279 3.120390 3.499085 1.239331 0.000000 16 H 2.696296 3.153518 3.966043 1.122458 1.230241 17 C 1.854211 3.026985 2.363771 2.380458 1.998892 18 H 2.508782 3.588059 2.466578 3.424053 3.094555 19 H 2.461033 3.275112 3.303274 2.689853 1.845173 16 17 18 19 16 H 0.000000 17 C 3.075790 0.000000 18 H 4.174751 1.103462 0.000000 19 H 3.001787 1.088584 1.758410 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728674 1.060780 -0.242582 2 6 0 0.517247 -0.102320 -1.214350 3 6 0 1.348191 -1.176361 -0.990494 4 6 0 2.115498 -1.198713 0.228076 5 6 0 2.487823 -0.010934 0.787119 6 6 0 2.062241 1.243235 0.181204 7 1 0 1.722358 -1.761825 -1.830109 8 1 0 2.197994 -2.141068 0.760626 9 1 0 2.771835 0.035734 1.836381 10 1 0 2.746592 1.771781 -0.460372 11 16 0 -1.474024 -0.138496 0.220153 12 8 0 -2.867349 -0.476571 0.192834 13 8 0 -0.727820 -0.756220 1.297886 14 6 0 -0.928683 0.112567 -1.467152 15 1 0 -0.974462 1.350929 -1.484683 16 1 0 -1.380735 0.600824 -2.371124 17 6 0 -0.547661 1.448853 0.465655 18 1 0 -0.313772 1.664993 1.522163 19 1 0 -1.124045 2.294259 0.094056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1099410 0.8786434 0.8608380 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 352.9295334772 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995291 0.095934 -0.007172 -0.011892 Ang= 11.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.194767429465 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0057 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 0.004243464 -0.001316375 0.010661078 2 6 -0.012729699 0.038481024 0.039897858 3 6 0.010777408 -0.012708276 -0.035685329 4 6 -0.007208003 0.004428828 0.002997168 5 6 -0.009742500 -0.004647069 0.003044192 6 6 -0.007599461 -0.032663095 0.001021502 7 1 -0.009868942 -0.010668881 0.014740219 8 1 0.007424196 -0.003600983 -0.002740397 9 1 0.016075065 0.002127300 -0.007574456 10 1 -0.000554867 0.037806759 0.002034229 11 16 0.011914279 -0.000336119 0.006214142 12 8 -0.009229227 0.011481038 -0.009955080 13 8 0.000150840 -0.024470310 0.012841461 14 6 0.011934997 0.031736202 -0.030999427 15 1 -0.004007778 -0.016346809 -0.004151865 16 1 0.000475819 -0.041020727 0.021295940 17 6 -0.003899534 0.014033282 -0.019308758 18 1 -0.000484145 0.000782039 0.000675728 19 1 0.002328088 0.006902171 -0.005008204 ------------------------------------------------------------------- Cartesian Forces: Max 0.041020727 RMS 0.016212315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030838435 RMS 0.010628163 Search for a saddle point. Step number 79 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00998 0.00057 0.01117 0.01265 0.01846 Eigenvalues --- 0.02249 0.02744 0.02857 0.03089 0.03180 Eigenvalues --- 0.03532 0.04866 0.05670 0.07213 0.07491 Eigenvalues --- 0.08206 0.09341 0.09657 0.10135 0.10551 Eigenvalues --- 0.10681 0.12030 0.14011 0.14312 0.15552 Eigenvalues --- 0.16166 0.17487 0.19957 0.21874 0.25152 Eigenvalues --- 0.26073 0.26301 0.26398 0.26634 0.26922 Eigenvalues --- 0.27507 0.28032 0.29118 0.36786 0.36876 Eigenvalues --- 0.41642 0.46972 0.48582 0.50098 0.51491 Eigenvalues --- 0.52032 0.52413 0.67996 0.71927 0.98012 Eigenvalues --- 6.88666 Eigenvectors required to have negative eigenvalues: D40 D37 D38 D39 D35 1 0.38177 0.33650 0.30696 0.29568 0.26169 D36 D22 D12 D16 D10 1 0.25041 -0.21879 0.21777 0.19750 0.18304 RFO step: Lambda0=5.775800474D-02 Lambda=-3.90237254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.16612404 RMS(Int)= 0.04038333 Iteration 2 RMS(Cart)= 0.04956376 RMS(Int)= 0.00306892 Iteration 3 RMS(Cart)= 0.00289121 RMS(Int)= 0.00157796 Iteration 4 RMS(Cart)= 0.00001012 RMS(Int)= 0.00157794 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89186 0.02433 0.00000 -0.01461 -0.01540 2.87646 R2 2.66665 -0.00102 0.00000 -0.01120 -0.01162 2.65502 R3 2.85420 0.00241 0.00000 0.03439 0.03439 2.88859 R4 2.60079 -0.00110 0.00000 0.00003 -0.00028 2.60051 R5 2.80343 -0.00504 0.00000 -0.01116 -0.01116 2.79227 R6 2.72158 -0.00015 0.00000 -0.01737 -0.01696 2.70462 R7 2.05947 0.00052 0.00000 0.00012 0.00012 2.05959 R8 2.57861 -0.00040 0.00000 -0.00125 -0.00044 2.57817 R9 2.05142 0.00058 0.00000 -0.00197 -0.00197 2.04945 R10 2.75226 0.00055 0.00000 -0.02909 -0.02872 2.72354 R11 2.05606 0.00072 0.00000 -0.00047 -0.00047 2.05559 R12 2.03470 0.00050 0.00000 0.00320 0.00320 2.03790 R13 2.70989 0.00174 0.00000 -0.00743 -0.00743 2.70246 R14 2.73842 0.00380 0.00000 0.00822 0.00822 2.74664 R15 3.38437 0.00076 0.00000 0.05545 0.05545 3.43981 R16 2.34200 -0.00823 0.00000 -0.01055 -0.01055 2.33145 R17 2.12114 -0.00702 0.00000 -0.03311 -0.03311 2.08802 R18 2.08524 0.00092 0.00000 -0.01887 -0.01887 2.06637 R19 2.05713 0.00368 0.00000 -0.00411 -0.00411 2.05302 A1 2.00374 -0.00775 0.00000 0.03333 0.02910 2.03284 A2 1.95660 0.02813 0.00000 0.00528 0.00708 1.96367 A3 2.24535 -0.01869 0.00000 -0.04892 -0.04674 2.19861 A4 1.98934 0.00021 0.00000 0.00201 -0.00077 1.98857 A5 1.70397 0.02639 0.00000 -0.01946 -0.01708 1.68689 A6 2.38799 -0.02297 0.00000 0.01452 0.01510 2.40308 A7 2.06168 0.00324 0.00000 0.01610 0.01337 2.07505 A8 2.09580 0.00127 0.00000 -0.00817 -0.00736 2.08844 A9 2.04947 -0.00275 0.00000 0.00471 0.00607 2.05553 A10 2.06975 -0.00034 0.00000 0.00366 0.00281 2.07256 A11 2.05900 0.00027 0.00000 0.01401 0.01289 2.07190 A12 2.13401 0.00096 0.00000 -0.00224 -0.00334 2.13067 A13 2.09370 0.00098 0.00000 -0.01329 -0.01346 2.08025 A14 2.09863 0.00217 0.00000 0.00005 -0.00063 2.09799 A15 2.02701 -0.00093 0.00000 0.02586 0.02605 2.05306 A16 1.86476 0.00676 0.00000 0.06456 0.06095 1.92571 A17 2.07736 0.00713 0.00000 -0.04266 -0.04760 2.02977 A18 2.07703 -0.00450 0.00000 0.06699 0.06621 2.14324 A19 1.99764 0.00342 0.00000 -0.05167 -0.05242 1.94522 A20 1.88700 -0.00076 0.00000 -0.04020 -0.04088 1.84612 A21 2.21886 -0.00735 0.00000 0.13170 0.13110 2.34996 A22 1.68699 -0.00271 0.00000 -0.02020 -0.01985 1.66714 A23 1.75499 -0.00171 0.00000 -0.00139 0.00058 1.75557 A24 2.20530 -0.00149 0.00000 0.11983 0.11962 2.32492 A25 1.71344 0.01619 0.00000 0.05772 0.05927 1.77271 A26 2.34214 0.00942 0.00000 -0.09717 -0.09725 2.24489 A27 1.09177 0.00180 0.00000 -0.04398 -0.03698 1.05479 A28 1.89671 0.00082 0.00000 0.02796 0.02726 1.92397 A29 2.07934 -0.00715 0.00000 0.01063 0.01000 2.08934 A30 1.86183 -0.00089 0.00000 0.03045 0.02941 1.89125 D1 0.59028 -0.00691 0.00000 -0.17555 -0.17526 0.41502 D2 -3.07728 -0.01179 0.00000 -0.17334 -0.17233 3.03357 D3 -2.17585 -0.00634 0.00000 -0.13976 -0.13962 -2.31547 D4 0.43978 -0.01122 0.00000 -0.13755 -0.13669 0.30309 D5 -0.99714 0.00589 0.00000 0.12515 0.12739 -0.86976 D6 1.41772 0.01446 0.00000 0.26036 0.25799 1.67572 D7 1.69438 0.01793 0.00000 0.10121 0.10378 1.79816 D8 -2.17394 0.02650 0.00000 0.23642 0.23439 -1.93955 D9 2.43166 0.00194 0.00000 0.27741 0.27683 2.70849 D10 -1.71602 -0.00395 0.00000 0.35158 0.35172 -1.36430 D11 -0.26963 -0.00273 0.00000 0.29450 0.29436 0.02473 D12 1.86588 -0.00862 0.00000 0.36867 0.36925 2.23512 D13 0.19383 0.00197 0.00000 0.10574 0.10705 0.30088 D14 -2.52795 -0.00199 0.00000 0.07145 0.07252 -2.45543 D15 -2.13353 -0.01881 0.00000 0.12086 0.12148 -2.01206 D16 1.42788 -0.02277 0.00000 0.08658 0.08694 1.51482 D17 -1.07880 -0.01733 0.00000 -0.01179 -0.01172 -1.09052 D18 0.66012 -0.00150 0.00000 0.04313 0.04508 0.70519 D19 1.76971 -0.00026 0.00000 -0.03183 -0.03252 1.73719 D20 1.32810 -0.00272 0.00000 -0.02152 -0.02233 1.30576 D21 3.06701 0.01311 0.00000 0.03340 0.03446 3.10148 D22 -2.10658 0.01435 0.00000 -0.04156 -0.04313 -2.14971 D23 -0.51619 -0.00034 0.00000 -0.02493 -0.02446 -0.54065 D24 2.41469 0.00433 0.00000 0.05332 0.05306 2.46774 D25 2.21676 0.00443 0.00000 0.00523 0.00614 2.22290 D26 -1.13555 0.00910 0.00000 0.08348 0.08365 -1.05190 D27 0.04368 0.00060 0.00000 -0.00567 -0.00712 0.03655 D28 2.79463 0.00690 0.00000 0.03696 0.03513 2.82976 D29 -2.87767 -0.00418 0.00000 -0.08955 -0.08947 -2.96714 D30 -0.12672 0.00212 0.00000 -0.04692 -0.04721 -0.17393 D31 0.69261 0.00207 0.00000 -0.04469 -0.04420 0.64841 D32 -1.72242 -0.01223 0.00000 -0.12581 -0.12877 -1.85119 D33 -2.07381 -0.00463 0.00000 -0.08047 -0.07988 -2.15369 D34 1.79434 -0.01893 0.00000 -0.16159 -0.16444 1.62990 D35 -2.77139 -0.00921 0.00000 0.30268 0.30255 -2.46883 D36 1.73653 -0.00941 0.00000 0.29895 0.29730 2.03383 D37 0.70072 -0.02509 0.00000 0.26278 0.26423 0.96494 D38 -0.28306 -0.01496 0.00000 0.33447 0.33456 0.05150 D39 -2.05833 -0.01516 0.00000 0.33074 0.32931 -1.72901 D40 -3.09414 -0.03084 0.00000 0.29457 0.29623 -2.79791 Item Value Threshold Converged? Maximum Force 0.030838 0.000450 NO RMS Force 0.010628 0.000300 NO Maximum Displacement 0.747487 0.001800 NO RMS Displacement 0.200593 0.001200 NO Predicted change in Energy= 1.570059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796657 0.593818 -0.761232 2 6 0 0.784635 -0.927987 -0.730845 3 6 0 1.836856 -1.480914 -0.037424 4 6 0 2.580724 -0.655296 0.864476 5 6 0 2.702723 0.674996 0.587391 6 6 0 2.043500 1.214130 -0.575328 7 1 0 2.319655 -2.381070 -0.417529 8 1 0 2.918744 -1.081577 1.802674 9 1 0 2.997503 1.371984 1.368777 10 1 0 2.575195 1.495739 -1.470296 11 16 0 -1.027350 -0.243453 0.773239 12 8 0 -2.092883 -0.976832 1.383100 13 8 0 -0.213412 0.436814 1.766858 14 6 0 -0.682476 -1.088997 -0.801403 15 1 0 -0.967614 -0.211881 -1.620857 16 1 0 -1.379298 -1.320147 -1.627169 17 6 0 -0.565907 1.196741 -0.419997 18 1 0 -0.443358 2.208994 -0.025003 19 1 0 -1.349988 1.215345 -1.171767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522156 0.000000 3 C 2.431137 1.376128 0.000000 4 C 2.717739 2.417714 1.431225 0.000000 5 C 2.336335 2.826015 2.405840 1.364309 0.000000 6 C 1.404978 2.489496 2.755958 2.420000 1.441234 7 H 3.359704 2.136797 1.089888 2.165637 3.239776 8 H 3.726099 3.316131 2.171615 1.084523 2.146888 9 H 3.160095 3.820348 3.385783 2.130232 1.087773 10 H 2.116466 3.102795 3.385074 3.174609 2.218999 11 S 2.526386 2.452375 3.223687 3.632648 3.845976 12 O 3.926136 3.570891 4.208899 4.713274 5.134153 13 O 2.726926 3.016172 3.337171 3.132761 3.154633 14 C 2.240830 1.477606 2.661634 3.689406 4.062018 15 H 2.121499 2.091723 3.461612 4.354789 4.374275 16 H 3.024548 2.374825 3.591210 4.725684 5.054480 17 C 1.528574 2.536742 3.617937 3.870555 3.459912 18 H 2.165286 3.441922 4.337620 4.259155 3.553308 19 H 2.272206 3.056943 4.325797 4.805838 4.450964 6 7 8 9 10 6 C 0.000000 7 H 3.609242 0.000000 8 H 3.419242 2.641381 0.000000 9 H 2.171309 4.211387 2.492875 0.000000 10 H 1.078411 4.025328 4.180062 2.872977 0.000000 11 S 3.656952 4.146055 4.163393 4.377641 4.586564 12 O 5.073994 4.968364 5.030250 5.606173 6.003868 13 O 3.344204 4.373607 3.480976 3.367935 4.401910 14 C 3.575815 3.290836 4.444104 4.930351 4.211971 15 H 3.491911 4.118193 5.251734 5.212359 3.935750 16 H 4.386853 4.033738 5.503990 5.948080 4.857143 17 C 2.614084 4.596434 4.719512 3.991030 3.325515 18 H 2.734424 5.371872 5.046978 3.805619 3.421881 19 H 3.445505 5.193203 5.687286 5.037815 3.946493 11 12 13 14 15 11 S 0.000000 12 O 1.430082 0.000000 13 O 1.453457 2.382871 0.000000 14 C 1.820269 2.602669 3.023919 0.000000 15 H 2.395049 3.297748 3.530756 1.233751 0.000000 16 H 2.654260 3.112682 3.995700 1.104935 1.182276 17 C 1.926370 3.210488 2.341810 2.320271 1.894109 18 H 2.644378 3.853982 2.530664 3.396575 2.946563 19 H 2.452598 3.447445 3.245525 2.427496 1.544302 16 17 18 19 16 H 0.000000 17 C 2.907507 0.000000 18 H 3.987199 1.093478 0.000000 19 H 2.576232 1.086410 1.767593 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721987 1.064595 -0.335013 2 6 0 0.494460 -0.116553 -1.267795 3 6 0 1.334119 -1.181683 -1.034985 4 6 0 2.029871 -1.253700 0.213673 5 6 0 2.378121 -0.092096 0.838762 6 6 0 1.996271 1.165823 0.248011 7 1 0 1.742460 -1.740571 -1.876862 8 1 0 2.149727 -2.221487 0.688240 9 1 0 2.636678 -0.095415 1.895354 10 1 0 2.699213 1.814750 -0.249722 11 16 0 -1.423873 -0.128692 0.259946 12 8 0 -2.665046 -0.838489 0.231402 13 8 0 -0.694593 -0.382440 1.491327 14 6 0 -0.950017 0.109756 -1.481313 15 1 0 -0.974884 1.339434 -1.578334 16 1 0 -1.529706 0.580780 -2.295547 17 6 0 -0.580911 1.603444 0.255441 18 1 0 -0.384621 2.112569 1.203047 19 1 0 -1.223192 2.238917 -0.347830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481422 0.9192837 0.9061384 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 353.5220829345 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.026895 -0.001677 -0.005960 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.217236056966 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0063 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 -0.008549756 -0.002713442 0.016994976 2 6 -0.021344639 0.048961265 0.028987530 3 6 0.013327438 -0.016841719 -0.026254266 4 6 -0.006153259 -0.005686279 0.001079235 5 6 -0.009313199 0.007063414 -0.000209404 6 6 -0.003395693 -0.026108551 -0.008180549 7 1 -0.009964146 -0.012458968 0.014538249 8 1 0.006691831 -0.003383634 -0.002585694 9 1 0.015563044 0.003151272 -0.006980116 10 1 0.000243444 0.034966172 0.009505145 11 16 0.014617798 0.014243633 -0.002377876 12 8 -0.015943769 0.007516745 -0.009055161 13 8 0.004273000 -0.023985586 0.012529585 14 6 0.016552750 0.017526831 -0.013137805 15 1 -0.004348178 -0.009356666 -0.008010790 16 1 -0.002995282 -0.049742954 0.013509396 17 6 0.011024103 0.007752379 -0.016377857 18 1 -0.001715781 -0.002418055 0.004857856 19 1 0.001430292 0.011514144 -0.008832453 ------------------------------------------------------------------- Cartesian Forces: Max 0.049742954 RMS 0.015769366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032282559 RMS 0.010708920 Search for a saddle point. Step number 80 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00473 0.00372 0.01119 0.01263 0.01865 Eigenvalues --- 0.02292 0.02794 0.02880 0.03162 0.03244 Eigenvalues --- 0.03686 0.04737 0.05617 0.07219 0.07898 Eigenvalues --- 0.08237 0.09562 0.09828 0.10293 0.10519 Eigenvalues --- 0.10724 0.11977 0.14148 0.14493 0.15658 Eigenvalues --- 0.16212 0.17528 0.20070 0.21857 0.25138 Eigenvalues --- 0.26027 0.26310 0.26378 0.26569 0.26987 Eigenvalues --- 0.27532 0.28029 0.29009 0.36825 0.36982 Eigenvalues --- 0.41668 0.47030 0.48593 0.50459 0.51561 Eigenvalues --- 0.52128 0.52449 0.68053 0.72260 0.98424 Eigenvalues --- 6.92250 Eigenvectors required to have negative eigenvalues: D8 D40 D34 D22 D37 1 0.29526 -0.29363 -0.29047 0.28205 -0.26030 D32 D6 D19 D16 D21 1 -0.24281 0.23992 0.19907 -0.19051 0.18664 RFO step: Lambda0=6.735723308D-02 Lambda=-2.51224168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.14998899 RMS(Int)= 0.02915894 Iteration 2 RMS(Cart)= 0.03812441 RMS(Int)= 0.00277234 Iteration 3 RMS(Cart)= 0.00128701 RMS(Int)= 0.00249614 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00249614 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00249614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87646 0.02579 0.00000 0.09622 0.09536 2.97182 R2 2.65502 0.00527 0.00000 0.00501 0.00382 2.65885 R3 2.88859 -0.00747 0.00000 -0.03548 -0.03548 2.85311 R4 2.60051 0.00903 0.00000 -0.01920 -0.01857 2.58194 R5 2.79227 -0.00699 0.00000 -0.00143 -0.00143 2.79084 R6 2.70462 -0.00221 0.00000 0.03804 0.03934 2.74396 R7 2.05959 0.00081 0.00000 0.00167 0.00167 2.06126 R8 2.57817 0.00822 0.00000 -0.02446 -0.02367 2.55450 R9 2.04945 0.00118 0.00000 0.00124 0.00124 2.05069 R10 2.72354 -0.00257 0.00000 0.05798 0.05744 2.78098 R11 2.05559 0.00122 0.00000 0.00292 0.00292 2.05851 R12 2.03790 0.00136 0.00000 -0.00581 -0.00581 2.03209 R13 2.70246 0.00416 0.00000 0.00129 0.00129 2.70375 R14 2.74664 -0.00027 0.00000 -0.00423 -0.00423 2.74240 R15 3.43981 -0.00064 0.00000 -0.04145 -0.04145 3.39836 R16 2.33145 -0.00033 0.00000 0.05612 0.05612 2.38757 R17 2.08802 0.00220 0.00000 0.04294 0.04294 2.13096 R18 2.06637 -0.00068 0.00000 0.00935 0.00935 2.07573 R19 2.05302 0.00528 0.00000 0.00287 0.00287 2.05589 A1 2.03284 -0.00423 0.00000 -0.05278 -0.05828 1.97456 A2 1.96367 0.02586 0.00000 -0.01403 -0.01185 1.95182 A3 2.19861 -0.02039 0.00000 0.04107 0.04230 2.24092 A4 1.98857 -0.00495 0.00000 -0.01335 -0.01663 1.97194 A5 1.68689 0.03228 0.00000 -0.02594 -0.02344 1.66344 A6 2.40308 -0.02643 0.00000 0.04722 0.04844 2.45153 A7 2.07505 0.00510 0.00000 -0.01228 -0.01451 2.06054 A8 2.08844 0.00059 0.00000 0.01702 0.01738 2.10582 A9 2.05553 -0.00415 0.00000 -0.01795 -0.01705 2.03848 A10 2.07256 0.00048 0.00000 -0.02618 -0.02931 2.04324 A11 2.07190 -0.00095 0.00000 -0.01169 -0.01287 2.05902 A12 2.13067 0.00085 0.00000 0.02451 0.02290 2.15357 A13 2.08025 0.00080 0.00000 0.00983 0.00615 2.08639 A14 2.09799 0.00206 0.00000 0.01090 0.01118 2.10917 A15 2.05306 -0.00126 0.00000 -0.03992 -0.03866 2.01440 A16 1.92571 0.00599 0.00000 -0.08008 -0.08743 1.83828 A17 2.02977 0.00746 0.00000 0.06527 0.06228 2.09205 A18 2.14324 -0.00641 0.00000 -0.05131 -0.05002 2.09322 A19 1.94522 0.00332 0.00000 0.02187 0.02194 1.96716 A20 1.84612 -0.00391 0.00000 0.01491 0.01497 1.86109 A21 2.34996 -0.00091 0.00000 -0.03970 -0.03965 2.31031 A22 1.66714 -0.00577 0.00000 0.00855 0.00496 1.67210 A23 1.75557 -0.00352 0.00000 0.00301 0.00177 1.75734 A24 2.32492 -0.00029 0.00000 -0.11224 -0.11256 2.21236 A25 1.77271 0.01140 0.00000 -0.06506 -0.06078 1.71193 A26 2.24489 0.01003 0.00000 0.05483 0.04563 2.29052 A27 1.05479 0.00577 0.00000 -0.08278 -0.07924 0.97556 A28 1.92397 0.00249 0.00000 -0.01250 -0.01262 1.91135 A29 2.08934 -0.00463 0.00000 0.00236 0.00225 2.09159 A30 1.89125 -0.00247 0.00000 -0.01998 -0.02016 1.87109 D1 0.41502 -0.00407 0.00000 0.10221 0.10272 0.51774 D2 3.03357 -0.01305 0.00000 0.13061 0.13235 -3.11727 D3 -2.31547 -0.00173 0.00000 0.14747 0.14557 -2.16990 D4 0.30309 -0.01072 0.00000 0.17587 0.17520 0.47828 D5 -0.86976 0.00403 0.00000 -0.17977 -0.17564 -1.04540 D6 1.67572 0.01150 0.00000 -0.29475 -0.29622 1.37949 D7 1.79816 0.01437 0.00000 -0.25125 -0.24811 1.55005 D8 -1.93955 0.02184 0.00000 -0.36623 -0.36869 -2.30825 D9 2.70849 -0.00416 0.00000 -0.28495 -0.28693 2.42156 D10 -1.36430 -0.00938 0.00000 -0.32418 -0.32604 -1.69034 D11 0.02473 -0.00778 0.00000 -0.20615 -0.20430 -0.17957 D12 2.23512 -0.01300 0.00000 -0.24538 -0.24340 1.99172 D13 0.30088 -0.00029 0.00000 0.03988 0.03997 0.34085 D14 -2.45543 -0.00380 0.00000 0.08185 0.08270 -2.37273 D15 -2.01206 -0.01907 0.00000 0.04603 0.04562 -1.96644 D16 1.51482 -0.02257 0.00000 0.08800 0.08835 1.60316 D17 -1.09052 -0.00688 0.00000 -0.06107 -0.06481 -1.15533 D18 0.70519 0.00310 0.00000 -0.12565 -0.12593 0.57926 D19 1.73719 0.00790 0.00000 -0.20119 -0.19515 1.54204 D20 1.30576 0.00351 0.00000 -0.06895 -0.07404 1.23172 D21 3.10148 0.01348 0.00000 -0.13353 -0.13516 2.96632 D22 -2.14971 0.01828 0.00000 -0.20908 -0.20438 -2.35409 D23 -0.54065 0.00087 0.00000 -0.07328 -0.07312 -0.61377 D24 2.46774 0.00402 0.00000 -0.18119 -0.18037 2.28737 D25 2.22290 0.00530 0.00000 -0.10678 -0.10661 2.11629 D26 -1.05190 0.00846 0.00000 -0.21469 -0.21386 -1.26575 D27 0.03655 -0.00006 0.00000 -0.03923 -0.03979 -0.00324 D28 2.82976 0.00490 0.00000 -0.10935 -0.11142 2.71833 D29 -2.96714 -0.00319 0.00000 0.07556 0.07694 -2.89020 D30 -0.17393 0.00178 0.00000 0.00544 0.00531 -0.16862 D31 0.64841 0.00030 0.00000 0.16603 0.16633 0.81474 D32 -1.85119 -0.01378 0.00000 0.24390 0.24162 -1.60957 D33 -2.15369 -0.00518 0.00000 0.22459 0.22487 -1.92882 D34 1.62990 -0.01926 0.00000 0.30247 0.30017 1.93006 D35 -2.46883 -0.01355 0.00000 -0.07574 -0.07907 -2.54791 D36 2.03383 -0.01022 0.00000 -0.07154 -0.07350 1.96033 D37 0.96494 -0.02475 0.00000 0.09899 0.10432 1.06927 D38 0.05150 -0.01568 0.00000 -0.06753 -0.07089 -0.01939 D39 -1.72901 -0.01235 0.00000 -0.06333 -0.06532 -1.79433 D40 -2.79791 -0.02688 0.00000 0.10720 0.11251 -2.68540 Item Value Threshold Converged? Maximum Force 0.032283 0.000450 NO RMS Force 0.010709 0.000300 NO Maximum Displacement 0.650376 0.001800 NO RMS Displacement 0.177212 0.001200 NO Predicted change in Energy= 4.052215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780239 0.593211 -0.809351 2 6 0 0.787342 -0.976597 -0.715634 3 6 0 1.851809 -1.464198 -0.011402 4 6 0 2.547596 -0.560807 0.887589 5 6 0 2.650484 0.731110 0.503305 6 6 0 2.070123 1.154507 -0.781069 7 1 0 2.415110 -2.323079 -0.378545 8 1 0 2.742895 -0.900210 1.899655 9 1 0 2.787138 1.523304 1.238399 10 1 0 2.674991 1.151575 -1.670156 11 16 0 -1.046929 -0.330375 0.757496 12 8 0 -2.195341 -0.994317 1.293608 13 8 0 -0.198635 0.241010 1.787036 14 6 0 -0.678732 -1.125901 -0.812721 15 1 0 -0.962988 -0.157923 -1.573324 16 1 0 -1.286183 -1.221714 -1.757937 17 6 0 -0.509725 1.180865 -0.289591 18 1 0 -0.290767 2.077880 0.305359 19 1 0 -1.304521 1.442070 -0.985050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572619 0.000000 3 C 2.453145 1.366304 0.000000 4 C 2.708305 2.416961 1.452040 0.000000 5 C 2.289082 2.805953 2.392109 1.351781 0.000000 6 C 1.407001 2.488255 2.738187 2.440227 1.471632 7 H 3.370927 2.139222 1.090770 2.173994 3.187653 8 H 3.663474 3.266460 2.182717 1.085178 2.149311 9 H 3.014299 3.750591 3.370759 2.126962 1.089316 10 H 2.154725 3.000575 3.204897 3.080673 2.213893 11 S 2.578093 2.439726 3.206156 3.604252 3.855156 12 O 3.974514 3.596355 4.278231 4.779983 5.204200 13 O 2.797046 2.952638 3.216587 2.998950 3.163170 14 C 2.254763 1.476851 2.675853 3.690471 4.032876 15 H 2.046142 2.114123 3.474052 4.306113 4.261449 16 H 2.909273 2.333663 3.599469 4.704622 4.942073 17 C 1.509800 2.553143 3.556767 3.710309 3.289055 18 H 2.143332 3.396259 4.151781 3.918924 3.240976 19 H 2.257799 3.209116 4.399637 4.728330 4.285175 6 7 8 9 10 6 C 0.000000 7 H 3.517762 0.000000 8 H 3.443946 2.705955 0.000000 9 H 2.174483 4.188983 2.512496 0.000000 10 H 1.075337 3.716049 4.118006 2.934357 0.000000 11 S 3.779956 4.152971 3.999000 4.285727 4.684267 12 O 5.207294 5.081138 4.976176 5.582702 6.091706 13 O 3.546393 4.253934 3.157161 3.295469 4.586832 14 C 3.571759 3.345684 4.372122 4.820543 4.143616 15 H 3.398514 4.186519 5.132849 4.979533 3.867693 16 H 4.226758 4.100646 5.451129 5.753703 4.618561 17 C 2.626378 4.565107 4.438830 3.649839 3.471201 18 H 2.758032 5.211328 4.540254 3.263681 3.681904 19 H 3.393010 5.327274 5.494485 4.657466 4.048490 11 12 13 14 15 11 S 0.000000 12 O 1.430764 0.000000 13 O 1.451218 2.399237 0.000000 14 C 1.798336 2.598853 2.976184 0.000000 15 H 2.338698 3.230720 3.469207 1.263448 0.000000 16 H 2.679390 3.192210 3.986120 1.127657 1.127027 17 C 1.915418 3.174781 2.300540 2.371371 1.909390 18 H 2.564352 3.747324 2.361768 3.415382 2.996689 19 H 2.498876 3.452800 3.217139 2.648733 1.738588 16 17 18 19 16 H 0.000000 17 C 2.920842 0.000000 18 H 4.016885 1.098428 0.000000 19 H 2.773705 1.087929 1.759859 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773866 1.125790 -0.063065 2 6 0 0.496060 0.139304 -1.255876 3 6 0 1.308641 -0.958992 -1.240188 4 6 0 1.964188 -1.305872 0.008153 5 6 0 2.356320 -0.284166 0.801666 6 6 0 2.111166 1.102345 0.373662 7 1 0 1.777079 -1.317369 -2.157744 8 1 0 1.903027 -2.335197 0.346324 9 1 0 2.483451 -0.426876 1.874084 10 1 0 2.864485 1.634340 -0.179366 11 16 0 -1.447650 -0.158039 0.188370 12 8 0 -2.772847 -0.666547 0.008489 13 8 0 -0.725883 -0.837533 1.248264 14 6 0 -0.928496 0.500124 -1.402640 15 1 0 -0.894276 1.722906 -1.086515 16 1 0 -1.352555 1.329585 -2.038076 17 6 0 -0.472329 1.393201 0.746249 18 1 0 -0.221163 1.398844 1.815561 19 1 0 -1.064305 2.284632 0.550019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0201200 0.9116822 0.8968762 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 354.0371792862 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991901 -0.125678 0.003269 0.018104 Ang= -14.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.259694160089 A.U. after 21 cycles NFock= 20 Conv=0.31D-08 -V/T= 1.0076 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 0.002483685 0.001620121 0.022074196 2 6 -0.014635294 0.046966407 0.033529566 3 6 0.009382380 -0.018785799 -0.031577745 4 6 -0.008226821 0.001980590 0.000858095 5 6 -0.006818401 -0.001235797 -0.001745131 6 6 -0.010573681 -0.028709756 0.002344954 7 1 -0.009876938 -0.012616474 0.014334405 8 1 0.007150231 -0.003375384 -0.002329516 9 1 0.016460658 0.003046338 -0.005892859 10 1 0.001573304 0.035708495 0.000649199 11 16 0.014940511 0.010390816 0.000242034 12 8 -0.013561711 0.010492462 -0.008785775 13 8 0.003380124 -0.027865356 0.017651074 14 6 0.021958243 0.027535453 -0.016038354 15 1 -0.004286884 -0.010538071 -0.008746956 16 1 -0.006647035 -0.049302444 0.010888495 17 6 -0.005302480 0.007616440 -0.024301582 18 1 -0.000205164 0.000178093 0.001608221 19 1 0.002805272 0.006893866 -0.004762321 ------------------------------------------------------------------- Cartesian Forces: Max 0.049302444 RMS 0.016502431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031912580 RMS 0.010155277 Search for a saddle point. Step number 81 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00022 0.00057 0.01105 0.01246 0.01843 Eigenvalues --- 0.02268 0.02700 0.02860 0.03011 0.03157 Eigenvalues --- 0.03388 0.04382 0.05548 0.07211 0.07408 Eigenvalues --- 0.08027 0.09227 0.09589 0.10015 0.10463 Eigenvalues --- 0.10568 0.11939 0.13804 0.14122 0.15456 Eigenvalues --- 0.16120 0.17240 0.19885 0.21760 0.25116 Eigenvalues --- 0.26023 0.26301 0.26369 0.26568 0.26959 Eigenvalues --- 0.27505 0.27971 0.28999 0.36440 0.36675 Eigenvalues --- 0.41424 0.46927 0.48551 0.49325 0.51285 Eigenvalues --- 0.51862 0.52377 0.67834 0.71684 0.97356 Eigenvalues --- 6.82386 Eigenvectors required to have negative eigenvalues: D6 D8 D34 A24 D32 1 0.33235 0.29980 -0.28153 0.22505 -0.21778 D22 D39 D12 D1 D2 1 0.21708 0.17558 0.17468 -0.17044 -0.16869 RFO step: Lambda0=3.165636326D-02 Lambda=-6.75929565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.12277057 RMS(Int)= 0.01556666 Iteration 2 RMS(Cart)= 0.01926879 RMS(Int)= 0.00246890 Iteration 3 RMS(Cart)= 0.00060249 RMS(Int)= 0.00242708 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00242708 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00242708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97182 0.02118 0.00000 0.05093 0.05072 3.02254 R2 2.65885 0.00035 0.00000 -0.02129 -0.02115 2.63770 R3 2.85311 -0.00143 0.00000 -0.01878 -0.01878 2.83433 R4 2.58194 0.00004 0.00000 -0.02703 -0.02709 2.55485 R5 2.79084 -0.01138 0.00000 -0.00348 -0.00348 2.78737 R6 2.74396 0.00041 0.00000 0.03171 0.03195 2.77591 R7 2.06126 0.00001 0.00000 0.00106 0.00106 2.06232 R8 2.55450 0.00485 0.00000 -0.01976 -0.01968 2.53481 R9 2.05069 0.00017 0.00000 -0.00009 -0.00009 2.05060 R10 2.78098 -0.00148 0.00000 0.03611 0.03595 2.81693 R11 2.05851 0.00030 0.00000 0.00017 0.00017 2.05868 R12 2.03209 0.00025 0.00000 -0.00382 -0.00382 2.02827 R13 2.70375 0.00272 0.00000 0.00633 0.00633 2.71009 R14 2.74240 0.00353 0.00000 -0.00330 -0.00330 2.73911 R15 3.39836 0.00389 0.00000 -0.03784 -0.03784 3.36053 R16 2.38757 -0.00184 0.00000 -0.00128 -0.00128 2.38629 R17 2.13096 -0.00136 0.00000 0.00594 0.00594 2.13690 R18 2.07573 0.00098 0.00000 0.00729 0.00729 2.08302 R19 2.05589 0.00265 0.00000 0.00592 0.00592 2.06181 A1 1.97456 -0.00693 0.00000 -0.02389 -0.02639 1.94817 A2 1.95182 0.01783 0.00000 0.00267 0.00269 1.95452 A3 2.24092 -0.00756 0.00000 0.04851 0.04928 2.29019 A4 1.97194 0.00304 0.00000 -0.00395 -0.00514 1.96680 A5 1.66344 0.01720 0.00000 0.00898 0.01013 1.67358 A6 2.45153 -0.01839 0.00000 0.00086 0.00099 2.45252 A7 2.06054 0.00028 0.00000 -0.00299 -0.00415 2.05639 A8 2.10582 0.00204 0.00000 0.01454 0.01439 2.12021 A9 2.03848 -0.00112 0.00000 -0.02526 -0.02457 2.01391 A10 2.04324 0.00158 0.00000 0.00002 -0.00024 2.04300 A11 2.05902 -0.00051 0.00000 -0.01658 -0.01657 2.04246 A12 2.15357 -0.00020 0.00000 0.01047 0.01024 2.16381 A13 2.08639 0.00036 0.00000 0.00785 0.00712 2.09352 A14 2.10917 0.00245 0.00000 0.01224 0.01207 2.12125 A15 2.01440 -0.00106 0.00000 -0.03290 -0.03267 1.98173 A16 1.83828 0.00721 0.00000 -0.03733 -0.03839 1.79989 A17 2.09205 0.00648 0.00000 0.04577 0.04380 2.13584 A18 2.09322 -0.00602 0.00000 -0.05479 -0.05437 2.03885 A19 1.96716 -0.00001 0.00000 0.02563 0.02502 1.99218 A20 1.86109 -0.00293 0.00000 0.02313 0.02261 1.88370 A21 2.31031 0.00005 0.00000 -0.07701 -0.07748 2.23283 A22 1.67210 -0.01200 0.00000 -0.02299 -0.02049 1.65161 A23 1.75734 -0.00430 0.00000 0.00164 0.00097 1.75831 A24 2.21236 0.00108 0.00000 -0.16938 -0.16407 2.04829 A25 1.71193 0.01811 0.00000 0.00332 0.00979 1.72172 A26 2.29052 0.01835 0.00000 0.15867 0.15072 2.44125 A27 0.97556 0.00544 0.00000 -0.04031 -0.02822 0.94733 A28 1.91135 0.00071 0.00000 0.00188 0.00144 1.91279 A29 2.09159 -0.00662 0.00000 -0.03530 -0.03568 2.05590 A30 1.87109 -0.00049 0.00000 -0.02022 -0.02093 1.85016 D1 0.51774 -0.00474 0.00000 0.12026 0.12001 0.63775 D2 -3.11727 -0.01033 0.00000 0.12722 0.12728 -2.98999 D3 -2.16990 -0.00853 0.00000 0.05663 0.05733 -2.11257 D4 0.47828 -0.01412 0.00000 0.06359 0.06459 0.54288 D5 -1.04540 0.00625 0.00000 -0.07640 -0.07511 -1.12051 D6 1.37949 0.01231 0.00000 -0.15794 -0.15891 1.22058 D7 1.55005 0.01895 0.00000 -0.01985 -0.01840 1.53165 D8 -2.30825 0.02501 0.00000 -0.10139 -0.10220 -2.41044 D9 2.42156 0.00188 0.00000 -0.08465 -0.08461 2.33695 D10 -1.69034 -0.00358 0.00000 -0.14056 -0.13999 -1.83032 D11 -0.17957 -0.00459 0.00000 -0.13371 -0.13428 -0.31385 D12 1.99172 -0.01006 0.00000 -0.18962 -0.18966 1.80206 D13 0.34085 -0.00185 0.00000 -0.07775 -0.07687 0.26398 D14 -2.37273 -0.00467 0.00000 -0.03599 -0.03494 -2.40767 D15 -1.96644 -0.01671 0.00000 -0.09182 -0.09146 -2.05790 D16 1.60316 -0.01953 0.00000 -0.05005 -0.04952 1.55364 D17 -1.15533 -0.01509 0.00000 -0.01928 -0.02451 -1.17984 D18 0.57926 0.00043 0.00000 -0.02043 -0.01859 0.56067 D19 1.54204 0.00373 0.00000 -0.02171 -0.01821 1.52383 D20 1.23172 -0.00271 0.00000 -0.00965 -0.01496 1.21677 D21 2.96632 0.01280 0.00000 -0.01081 -0.00904 2.95728 D22 -2.35409 0.01610 0.00000 -0.01208 -0.00866 -2.36275 D23 -0.61377 0.00224 0.00000 0.01602 0.01653 -0.59724 D24 2.28737 0.00599 0.00000 -0.00870 -0.00853 2.27884 D25 2.11629 0.00571 0.00000 -0.01460 -0.01364 2.10265 D26 -1.26575 0.00946 0.00000 -0.03932 -0.03871 -1.30446 D27 -0.00324 0.00192 0.00000 0.01764 0.01752 0.01428 D28 2.71833 0.00644 0.00000 -0.02508 -0.02585 2.69248 D29 -2.89020 -0.00203 0.00000 0.04796 0.04864 -2.84156 D30 -0.16862 0.00250 0.00000 0.00525 0.00527 -0.16335 D31 0.81474 -0.00048 0.00000 0.01786 0.01843 0.83316 D32 -1.60957 -0.01281 0.00000 0.04905 0.04780 -1.56176 D33 -1.92882 -0.00556 0.00000 0.04843 0.04894 -1.87988 D34 1.93006 -0.01790 0.00000 0.07962 0.07832 2.00838 D35 -2.54791 -0.01360 0.00000 -0.23031 -0.23330 -2.78121 D36 1.96033 -0.00964 0.00000 -0.22860 -0.23204 1.72829 D37 1.06927 -0.02609 0.00000 -0.09089 -0.08476 0.98451 D38 -0.01939 -0.01942 0.00000 -0.26560 -0.26839 -0.28778 D39 -1.79433 -0.01546 0.00000 -0.26389 -0.26713 -2.06146 D40 -2.68540 -0.03191 0.00000 -0.12618 -0.11985 -2.80525 Item Value Threshold Converged? Maximum Force 0.031913 0.000450 NO RMS Force 0.010155 0.000300 NO Maximum Displacement 0.735414 0.001800 NO RMS Displacement 0.133073 0.001200 NO Predicted change in Energy=-1.865493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756333 0.620689 -0.773128 2 6 0 0.774030 -0.975731 -0.676215 3 6 0 1.820603 -1.443094 0.040774 4 6 0 2.555416 -0.489536 0.882551 5 6 0 2.668753 0.766465 0.425522 6 6 0 2.046257 1.144099 -0.875226 7 1 0 2.389863 -2.315593 -0.284324 8 1 0 2.736042 -0.778624 1.912748 9 1 0 2.807622 1.608768 1.102313 10 1 0 2.648941 1.019888 -1.754631 11 16 0 -1.062303 -0.402157 0.759204 12 8 0 -2.368323 -0.842437 1.155633 13 8 0 -0.161059 -0.148155 1.865645 14 6 0 -0.684468 -1.151560 -0.808608 15 1 0 -0.971876 -0.177355 -1.558884 16 1 0 -1.106007 -1.226200 -1.855239 17 6 0 -0.504908 1.203578 -0.208242 18 1 0 -0.257548 2.053772 0.448281 19 1 0 -1.253460 1.573592 -0.910509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599458 0.000000 3 C 2.460550 1.351967 0.000000 4 C 2.685251 2.416500 1.468949 0.000000 5 C 2.261717 2.799831 2.397820 1.341365 0.000000 6 C 1.395810 2.480292 2.753823 2.453118 1.490656 7 H 3.395454 2.135351 1.091330 2.173359 3.175019 8 H 3.618185 3.254393 2.187199 1.085128 2.145616 9 H 2.949808 3.738756 3.378599 2.124802 1.089405 10 H 2.169025 2.942918 3.158465 3.040039 2.194922 11 S 2.588763 2.400320 3.148148 3.620876 3.924004 12 O 3.952763 3.639755 4.376162 4.943917 5.337955 13 O 2.897560 2.832019 2.988980 2.908995 3.304288 14 C 2.284301 1.475012 2.661169 3.714181 4.055365 15 H 2.059367 2.112983 3.458170 4.301145 4.252393 16 H 2.837300 2.233242 3.493845 4.630787 4.839566 17 C 1.499862 2.569839 3.531980 3.663611 3.265708 18 H 2.138579 3.392128 4.088134 3.817037 3.197016 19 H 2.228490 3.265679 4.410804 4.688187 4.221397 6 7 8 9 10 6 C 0.000000 7 H 3.526571 0.000000 8 H 3.456221 2.703561 0.000000 9 H 2.169390 4.183048 2.522215 0.000000 10 H 1.073317 3.654362 4.085573 2.921316 0.000000 11 S 3.837371 4.082603 3.987458 4.374684 4.702649 12 O 5.249689 5.184978 5.160604 5.727272 6.091866 13 O 3.748938 3.978362 2.965284 3.533061 4.729357 14 C 3.568101 3.328867 4.386884 4.844142 4.089224 15 H 3.364930 4.183044 5.114921 4.955483 3.818641 16 H 4.063928 3.984427 5.399944 5.665743 4.376604 17 C 2.637584 4.557418 4.351032 3.585329 3.517360 18 H 2.808326 5.161090 4.373638 3.165605 3.790701 19 H 3.327738 5.365788 5.424005 4.532667 4.030864 11 12 13 14 15 11 S 0.000000 12 O 1.434116 0.000000 13 O 1.449472 2.420363 0.000000 14 C 1.778313 2.605603 2.903860 0.000000 15 H 2.330718 3.124261 3.519329 1.262772 0.000000 16 H 2.741582 3.287259 3.987491 1.130798 1.098132 17 C 1.955767 3.085231 2.499284 2.437079 1.987277 18 H 2.603054 3.652909 2.620441 3.469319 3.084947 19 H 2.593852 3.368837 3.444529 2.785783 1.888252 16 17 18 19 16 H 0.000000 17 C 2.996288 0.000000 18 H 4.096865 1.102287 0.000000 19 H 2.958563 1.091064 1.751777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776185 1.121699 0.015301 2 6 0 0.484127 0.141189 -1.214157 3 6 0 1.273409 -0.956427 -1.204727 4 6 0 1.997138 -1.269845 0.034546 5 6 0 2.421658 -0.232963 0.772054 6 6 0 2.135531 1.161510 0.329753 7 1 0 1.725189 -1.341360 -2.120546 8 1 0 1.924131 -2.287436 0.404252 9 1 0 2.581236 -0.324844 1.845784 10 1 0 2.860606 1.624291 -0.312203 11 16 0 -1.454539 -0.183534 0.163401 12 8 0 -2.869880 -0.403058 0.090546 13 8 0 -0.747657 -1.142061 0.989546 14 6 0 -0.930260 0.524973 -1.381121 15 1 0 -0.888369 1.737073 -1.029480 16 1 0 -1.152878 1.413029 -2.044824 17 6 0 -0.441380 1.335243 0.864723 18 1 0 -0.171847 1.235501 1.928885 19 1 0 -0.963605 2.288976 0.774748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0791713 0.9052608 0.8691131 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 353.4305789750 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.021618 -0.002249 0.004627 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.246833274012 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0072 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 -0.001260369 -0.000076657 0.015873575 2 6 -0.010492548 0.048538024 0.035836307 3 6 0.022131602 -0.016539556 -0.029115123 4 6 -0.010505702 -0.006031600 0.001957546 5 6 -0.010390072 0.003405952 -0.004966127 6 6 -0.003456395 -0.028530530 0.009729828 7 1 -0.010201053 -0.012252880 0.014546698 8 1 0.006979857 -0.003844212 -0.001578124 9 1 0.016878681 0.002254706 -0.005945063 10 1 0.001442227 0.035894071 -0.004589873 11 16 -0.000244352 0.018021839 -0.004514836 12 8 -0.006051599 0.012798509 -0.008003508 13 8 -0.001564343 -0.018424447 -0.001865573 14 6 0.032714364 0.032295187 -0.014640532 15 1 -0.006971421 -0.004757009 -0.004901494 16 1 -0.015438288 -0.050425716 0.006078207 17 6 -0.003412432 -0.010907744 -0.006023545 18 1 -0.000956229 -0.002742339 0.000658836 19 1 0.000798071 0.001324401 0.001462800 ------------------------------------------------------------------- Cartesian Forces: Max 0.050425716 RMS 0.016423767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030274635 RMS 0.010531176 Search for a saddle point. Step number 82 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01131 0.00095 0.01078 0.01295 0.01625 Eigenvalues --- 0.02068 0.02512 0.02792 0.02898 0.03170 Eigenvalues --- 0.03575 0.04401 0.05536 0.06642 0.07379 Eigenvalues --- 0.08312 0.08941 0.09566 0.09869 0.10439 Eigenvalues --- 0.10845 0.12000 0.13437 0.14098 0.15085 Eigenvalues --- 0.15999 0.17303 0.19219 0.21854 0.25148 Eigenvalues --- 0.26078 0.26292 0.26390 0.26669 0.27194 Eigenvalues --- 0.27506 0.27972 0.29133 0.36330 0.36691 Eigenvalues --- 0.41149 0.47165 0.48575 0.49172 0.51262 Eigenvalues --- 0.51718 0.52337 0.67822 0.70985 1.01914 Eigenvalues --- 6.79882 Eigenvectors required to have negative eigenvalues: D34 D8 D6 D33 D22 1 -0.29310 0.27466 0.26959 -0.23035 0.21337 D32 R1 A24 D39 D16 1 -0.19695 -0.19052 0.18425 0.18272 -0.17352 RFO step: Lambda0=2.646460758D-02 Lambda=-5.72766399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.12300603 RMS(Int)= 0.01652354 Iteration 2 RMS(Cart)= 0.02032519 RMS(Int)= 0.00112464 Iteration 3 RMS(Cart)= 0.00060874 RMS(Int)= 0.00099881 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00099881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02254 -0.00872 0.00000 0.07801 0.07744 3.09998 R2 2.63770 0.00312 0.00000 -0.01252 -0.01261 2.62509 R3 2.83433 -0.00326 0.00000 -0.00413 -0.00413 2.83020 R4 2.55485 0.00799 0.00000 -0.00664 -0.00669 2.54816 R5 2.78737 0.00133 0.00000 0.01428 0.01428 2.80165 R6 2.77591 -0.00480 0.00000 0.01272 0.01328 2.78919 R7 2.06232 0.00014 0.00000 0.00297 0.00297 2.06529 R8 2.53481 0.01058 0.00000 -0.00408 -0.00367 2.53114 R9 2.05060 0.00069 0.00000 0.00208 0.00208 2.05267 R10 2.81693 -0.00139 0.00000 0.02675 0.02659 2.84352 R11 2.05868 0.00020 0.00000 0.00366 0.00366 2.06234 R12 2.02827 0.00042 0.00000 -0.00398 -0.00398 2.02430 R13 2.71009 -0.00063 0.00000 0.00261 0.00261 2.71270 R14 2.73911 -0.00563 0.00000 -0.00655 -0.00655 2.73255 R15 3.36053 -0.00579 0.00000 -0.05627 -0.05627 3.30425 R16 2.38629 0.00083 0.00000 0.01367 0.01367 2.39996 R17 2.13690 0.00346 0.00000 0.03393 0.03393 2.17083 R18 2.08302 -0.00194 0.00000 0.01020 0.01020 2.09322 R19 2.06181 -0.00104 0.00000 0.00766 0.00766 2.06947 A1 1.94817 0.00992 0.00000 -0.03585 -0.03725 1.91092 A2 1.95452 -0.02675 0.00000 -0.01781 -0.01726 1.93726 A3 2.29019 0.01574 0.00000 0.06010 0.06091 2.35110 A4 1.96680 0.00317 0.00000 -0.00914 -0.00988 1.95692 A5 1.67358 -0.01866 0.00000 -0.03787 -0.03653 1.63705 A6 2.45252 0.01702 0.00000 0.03302 0.03274 2.48526 A7 2.05639 -0.00222 0.00000 0.00640 0.00597 2.06236 A8 2.12021 0.00035 0.00000 0.00722 0.00725 2.12746 A9 2.01391 0.00318 0.00000 -0.01017 -0.00983 2.00408 A10 2.04300 0.00263 0.00000 -0.01649 -0.01689 2.02611 A11 2.04246 -0.00104 0.00000 -0.01202 -0.01269 2.02977 A12 2.16381 -0.00204 0.00000 0.01196 0.01088 2.17469 A13 2.09352 0.00458 0.00000 0.01920 0.01831 2.11182 A14 2.12125 -0.00296 0.00000 0.00144 0.00109 2.12233 A15 1.98173 -0.00130 0.00000 -0.04368 -0.04385 1.93788 A16 1.79989 -0.00083 0.00000 -0.04145 -0.04213 1.75776 A17 2.13584 0.00324 0.00000 0.06855 0.06858 2.20442 A18 2.03885 0.00390 0.00000 -0.03006 -0.02932 2.00952 A19 1.99218 0.00671 0.00000 0.04632 0.04610 2.03829 A20 1.88370 0.00520 0.00000 0.06918 0.06901 1.95271 A21 2.23283 -0.01430 0.00000 -0.15517 -0.15533 2.07750 A22 1.65161 -0.00800 0.00000 0.05921 0.05960 1.71121 A23 1.75831 0.00084 0.00000 0.02410 0.02575 1.78406 A24 2.04829 0.01093 0.00000 -0.11756 -0.11682 1.93147 A25 1.72172 -0.01114 0.00000 -0.05139 -0.05002 1.67170 A26 2.44125 -0.00310 0.00000 0.03530 0.03350 2.47475 A27 0.94733 0.01028 0.00000 0.00111 0.00725 0.95459 A28 1.91279 0.00100 0.00000 -0.02696 -0.02785 1.88494 A29 2.05590 0.00169 0.00000 -0.03177 -0.03254 2.02337 A30 1.85016 -0.00066 0.00000 -0.02023 -0.02181 1.82835 D1 0.63775 -0.00056 0.00000 0.08345 0.08294 0.72069 D2 -2.98999 0.00755 0.00000 0.08187 0.08275 -2.90724 D3 -2.11257 -0.00264 0.00000 0.05427 0.05381 -2.05877 D4 0.54288 0.00548 0.00000 0.05269 0.05361 0.59649 D5 -1.12051 0.01125 0.00000 -0.06357 -0.06197 -1.18248 D6 1.22058 0.01928 0.00000 -0.09057 -0.09071 1.12987 D7 1.53165 0.00083 0.00000 -0.05777 -0.05660 1.47504 D8 -2.41044 0.00886 0.00000 -0.08477 -0.08535 -2.49579 D9 2.33695 -0.00365 0.00000 -0.10548 -0.10634 2.23061 D10 -1.83032 -0.00247 0.00000 -0.17859 -0.17821 -2.00853 D11 -0.31385 -0.00107 0.00000 -0.10755 -0.10792 -0.42178 D12 1.80206 0.00010 0.00000 -0.18066 -0.17979 1.62227 D13 0.26398 -0.00743 0.00000 -0.04299 -0.04254 0.22143 D14 -2.40767 -0.01135 0.00000 -0.04852 -0.04815 -2.45582 D15 -2.05790 0.00033 0.00000 0.00731 0.00763 -2.05026 D16 1.55364 -0.00360 0.00000 0.00178 0.00203 1.55567 D17 -1.17984 0.03027 0.00000 0.06280 0.06226 -1.11757 D18 0.56067 0.01731 0.00000 0.02515 0.02766 0.58833 D19 1.52383 0.02797 0.00000 0.05355 0.05254 1.57637 D20 1.21677 0.02660 0.00000 0.01957 0.01839 1.23516 D21 2.95728 0.01363 0.00000 -0.01809 -0.01622 2.94106 D22 -2.36275 0.02429 0.00000 0.01031 0.00866 -2.35408 D23 -0.59724 0.01034 0.00000 0.02258 0.02273 -0.57451 D24 2.27884 0.00828 0.00000 -0.03877 -0.03814 2.24069 D25 2.10265 0.01339 0.00000 0.03211 0.03216 2.13480 D26 -1.30446 0.01132 0.00000 -0.02925 -0.02871 -1.33317 D27 0.01428 -0.00014 0.00000 -0.02587 -0.02569 -0.01141 D28 2.69248 0.00036 0.00000 -0.09505 -0.09543 2.59705 D29 -2.84156 0.00184 0.00000 0.04459 0.04528 -2.79628 D30 -0.16335 0.00234 0.00000 -0.02459 -0.02447 -0.18782 D31 0.83316 -0.01270 0.00000 0.06070 0.06122 0.89439 D32 -1.56176 -0.01998 0.00000 0.03066 0.03066 -1.53111 D33 -1.87988 -0.01259 0.00000 0.11485 0.11492 -1.76496 D34 2.00838 -0.01987 0.00000 0.08481 0.08435 2.09273 D35 -2.78121 -0.01240 0.00000 -0.21728 -0.21803 -2.99924 D36 1.72829 -0.01060 0.00000 -0.24613 -0.24635 1.48194 D37 0.98451 -0.01557 0.00000 -0.12908 -0.12824 0.85627 D38 -0.28778 -0.01233 0.00000 -0.24797 -0.24863 -0.53641 D39 -2.06146 -0.01054 0.00000 -0.27682 -0.27695 -2.33841 D40 -2.80525 -0.01550 0.00000 -0.15976 -0.15884 -2.96409 Item Value Threshold Converged? Maximum Force 0.030275 0.000450 NO RMS Force 0.010531 0.000300 NO Maximum Displacement 0.620218 0.001800 NO RMS Displacement 0.133020 0.001200 NO Predicted change in Energy=-1.833789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737586 0.625237 -0.740944 2 6 0 0.801339 -1.011255 -0.646804 3 6 0 1.866566 -1.438066 0.061280 4 6 0 2.615343 -0.447199 0.858794 5 6 0 2.671770 0.792725 0.355353 6 6 0 2.014832 1.127143 -0.956440 7 1 0 2.443000 -2.317583 -0.236400 8 1 0 2.783718 -0.697481 1.902296 9 1 0 2.725115 1.670473 1.001684 10 1 0 2.622052 0.964838 -1.823869 11 16 0 -1.130780 -0.365076 0.706098 12 8 0 -2.531852 -0.514232 0.980696 13 8 0 -0.235892 -0.410137 1.841033 14 6 0 -0.666849 -1.174096 -0.772967 15 1 0 -0.978135 -0.215769 -1.546026 16 1 0 -0.969453 -1.282225 -1.875860 17 6 0 -0.506112 1.151951 -0.093782 18 1 0 -0.209093 1.932632 0.633734 19 1 0 -1.219249 1.648529 -0.760208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.640437 0.000000 3 C 2.485032 1.348429 0.000000 4 C 2.689842 2.423962 1.475978 0.000000 5 C 2.229571 2.785170 2.389825 1.339421 0.000000 6 C 1.389138 2.478142 2.763700 2.476740 1.504726 7 H 3.438487 2.137750 1.092904 2.174278 3.174354 8 H 3.594852 3.244409 2.186087 1.086227 2.150879 9 H 2.842453 3.689185 3.359238 2.125324 1.091344 10 H 2.199833 2.933500 3.146188 3.031596 2.186573 11 S 2.562312 2.445603 3.248258 3.750133 3.990352 12 O 3.866738 3.742452 4.587469 5.149074 5.401562 13 O 2.947247 2.761616 2.940152 3.015910 3.479744 14 C 2.282775 1.482568 2.680269 3.736817 4.035822 15 H 2.073439 2.146608 3.488520 4.330105 4.237229 16 H 2.800076 2.172489 3.437994 4.585451 4.747866 17 C 1.497676 2.587416 3.515940 3.634304 3.229504 18 H 2.120194 3.365593 3.999709 3.700228 3.110667 19 H 2.208325 3.342168 4.441190 4.660186 4.137258 6 7 8 9 10 6 C 0.000000 7 H 3.545127 0.000000 8 H 3.477472 2.704596 0.000000 9 H 2.152663 4.185335 2.534116 0.000000 10 H 1.071211 3.650535 4.083350 2.914154 0.000000 11 S 3.858189 4.180010 4.106663 4.370212 4.717325 12 O 5.207585 5.429783 5.397982 5.692897 6.051112 13 O 3.905745 3.889799 3.033870 3.714970 4.846639 14 C 3.538471 3.356579 4.392107 4.769315 4.061564 15 H 3.332999 4.223376 5.125867 4.874710 3.798998 16 H 3.944153 3.924873 5.357489 5.536110 4.236851 17 C 2.664574 4.555795 4.269392 3.451049 3.579613 18 H 2.850141 5.084787 4.181347 2.968785 3.871927 19 H 3.281711 5.423696 5.349434 4.320040 4.044058 11 12 13 14 15 11 S 0.000000 12 O 1.435498 0.000000 13 O 1.446006 2.454067 0.000000 14 C 1.748536 2.643670 2.757236 0.000000 15 H 2.262223 2.981181 3.472877 1.270004 0.000000 16 H 2.744758 3.345268 3.887666 1.148754 1.116330 17 C 1.825209 2.834482 2.501328 2.428502 2.049995 18 H 2.476733 3.391569 2.635689 3.440945 3.155695 19 H 2.492486 3.071028 3.459993 2.876199 2.037463 16 17 18 19 16 H 0.000000 17 C 3.052163 0.000000 18 H 4.148676 1.107684 0.000000 19 H 3.145854 1.095116 1.744765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726192 1.103134 -0.094009 2 6 0 0.549533 -0.090461 -1.205384 3 6 0 1.406376 -1.110343 -0.995813 4 6 0 2.131606 -1.158174 0.288813 5 6 0 2.443206 0.025070 0.833691 6 6 0 2.077602 1.314012 0.148736 7 1 0 1.901078 -1.627865 -1.821573 8 1 0 2.079173 -2.094778 0.836455 9 1 0 2.501375 0.159055 1.915215 10 1 0 2.799483 1.675965 -0.555090 11 16 0 -1.483535 -0.170548 0.151522 12 8 0 -2.918108 -0.155379 0.200745 13 8 0 -0.815629 -1.191378 0.927885 14 6 0 -0.882213 0.210221 -1.445601 15 1 0 -0.920265 1.471202 -1.299354 16 1 0 -0.998977 0.973960 -2.295721 17 6 0 -0.528288 1.283286 0.704024 18 1 0 -0.259897 1.240814 1.777860 19 1 0 -1.039602 2.243998 0.582082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609263 0.8858333 0.8467615 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 353.3882459181 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997506 0.068874 0.011711 -0.010071 Ang= 8.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.235860569590 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0069 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 0.003991294 -0.007870425 0.010803693 2 6 -0.014470269 0.054313028 0.045395200 3 6 0.020510142 -0.017866809 -0.032370405 4 6 -0.015158140 -0.003339485 0.000811605 5 6 -0.013133381 0.002401025 -0.003848034 6 6 -0.002397073 -0.026926633 0.014850428 7 1 -0.010153537 -0.010849558 0.014338314 8 1 0.008215360 -0.003674425 -0.001983578 9 1 0.019239963 0.002634413 -0.005254155 10 1 -0.001132050 0.033759004 -0.007005228 11 16 0.000093274 -0.005781632 0.014372504 12 8 -0.004696767 0.008257346 -0.007715684 13 8 -0.003968535 -0.013013421 0.004866613 14 6 0.031637294 0.029387822 -0.037767327 15 1 -0.004228686 -0.010603919 -0.005949284 16 1 -0.016381229 -0.045405714 0.010753720 17 6 0.002792101 0.010174462 -0.015205431 18 1 -0.000261154 0.001073411 0.000731198 19 1 -0.000498606 0.003331508 0.000175850 ------------------------------------------------------------------- Cartesian Forces: Max 0.054313028 RMS 0.017547385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024585301 RMS 0.008445244 Search for a saddle point. Step number 83 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00568 0.00317 0.01070 0.01168 0.01571 Eigenvalues --- 0.01988 0.02189 0.02683 0.02943 0.03158 Eigenvalues --- 0.03229 0.04571 0.05604 0.06413 0.07486 Eigenvalues --- 0.08343 0.08818 0.09506 0.09687 0.10399 Eigenvalues --- 0.10961 0.12129 0.13837 0.14261 0.14940 Eigenvalues --- 0.16051 0.17041 0.19142 0.21871 0.25192 Eigenvalues --- 0.26097 0.26284 0.26395 0.26725 0.27197 Eigenvalues --- 0.27511 0.27962 0.29171 0.36387 0.36756 Eigenvalues --- 0.41024 0.47244 0.48579 0.48955 0.51210 Eigenvalues --- 0.51597 0.52329 0.67760 0.70782 1.03075 Eigenvalues --- 6.71837 Eigenvectors required to have negative eigenvalues: D40 D37 D22 D16 D15 1 -0.40234 -0.38387 0.28918 -0.25233 -0.23600 D20 D34 R1 D21 A24 1 0.21115 -0.20121 -0.18606 0.18087 0.16306 RFO step: Lambda0=5.583402500D-02 Lambda=-2.05968796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.06723658 RMS(Int)= 0.00860239 Iteration 2 RMS(Cart)= 0.00808285 RMS(Int)= 0.00289746 Iteration 3 RMS(Cart)= 0.00018796 RMS(Int)= 0.00289401 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00289401 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00289401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09998 0.01487 0.00000 0.10170 0.10120 3.20118 R2 2.62509 0.00013 0.00000 -0.01206 -0.01222 2.61287 R3 2.83020 -0.00274 0.00000 -0.00065 -0.00065 2.82955 R4 2.54816 0.00446 0.00000 -0.00272 -0.00249 2.54567 R5 2.80165 0.00347 0.00000 -0.01453 -0.01453 2.78712 R6 2.78919 -0.00635 0.00000 -0.01227 -0.01153 2.77766 R7 2.06529 -0.00053 0.00000 0.00540 0.00540 2.07069 R8 2.53114 0.00522 0.00000 0.00595 0.00623 2.53737 R9 2.05267 0.00021 0.00000 -0.00137 -0.00137 2.05130 R10 2.84352 -0.00386 0.00000 0.00376 0.00331 2.84683 R11 2.06234 -0.00005 0.00000 0.00049 0.00049 2.06283 R12 2.02430 -0.00008 0.00000 -0.00486 -0.00486 2.01944 R13 2.71270 0.00225 0.00000 0.00124 0.00124 2.71394 R14 2.73255 0.00177 0.00000 0.00061 0.00061 2.73316 R15 3.30425 0.00715 0.00000 0.00769 0.00769 3.31194 R16 2.39996 -0.00334 0.00000 0.03386 0.03386 2.43382 R17 2.17083 -0.00174 0.00000 0.02691 0.02691 2.19774 R18 2.09322 0.00117 0.00000 -0.00505 -0.00505 2.08817 R19 2.06947 0.00173 0.00000 0.00905 0.00905 2.07852 A1 1.91092 0.00224 0.00000 0.02364 0.02266 1.93358 A2 1.93726 0.01472 0.00000 -0.02150 -0.02186 1.91540 A3 2.35110 -0.01714 0.00000 0.00843 0.00942 2.36052 A4 1.95692 -0.00697 0.00000 -0.06576 -0.06383 1.89309 A5 1.63705 0.02296 0.00000 -0.03451 -0.03178 1.60527 A6 2.48526 -0.01244 0.00000 0.06511 0.06121 2.54647 A7 2.06236 0.00575 0.00000 0.04693 0.04613 2.10849 A8 2.12746 -0.00100 0.00000 -0.00567 -0.00548 2.12197 A9 2.00408 -0.00290 0.00000 -0.02462 -0.02458 1.97950 A10 2.02611 0.00181 0.00000 -0.00587 -0.00588 2.02022 A11 2.02977 0.00012 0.00000 0.01323 0.01189 2.04166 A12 2.17469 -0.00010 0.00000 0.01418 0.01329 2.18798 A13 2.11182 -0.00050 0.00000 -0.00183 -0.00245 2.10937 A14 2.12233 0.00079 0.00000 0.00255 0.00224 2.12458 A15 1.93788 0.00232 0.00000 -0.02183 -0.02158 1.91629 A16 1.75776 0.00391 0.00000 -0.00660 -0.00558 1.75219 A17 2.20442 0.00343 0.00000 0.01617 0.01555 2.21997 A18 2.00952 0.00157 0.00000 0.02120 0.01953 2.02906 A19 2.03829 0.00353 0.00000 -0.01597 -0.01598 2.02231 A20 1.95271 -0.00393 0.00000 -0.02059 -0.02059 1.93212 A21 2.07750 -0.00267 0.00000 0.04895 0.04894 2.12644 A22 1.71121 0.00498 0.00000 -0.00373 0.00136 1.71257 A23 1.78406 0.00407 0.00000 0.04877 0.04636 1.83042 A24 1.93147 0.00075 0.00000 -0.16718 -0.15861 1.77286 A25 1.67170 0.00741 0.00000 0.05215 0.05912 1.73081 A26 2.47475 0.00578 0.00000 0.13695 0.12602 2.60076 A27 0.95459 0.00441 0.00000 -0.05044 -0.03480 0.91978 A28 1.88494 0.00021 0.00000 0.01903 0.01902 1.90396 A29 2.02337 0.00122 0.00000 -0.00378 -0.00379 2.01958 A30 1.82835 -0.00178 0.00000 -0.00161 -0.00163 1.82672 D1 0.72069 -0.00340 0.00000 -0.02458 -0.02543 0.69526 D2 -2.90724 -0.00446 0.00000 -0.02687 -0.02325 -2.93049 D3 -2.05877 0.00154 0.00000 -0.04823 -0.04915 -2.10792 D4 0.59649 0.00048 0.00000 -0.05051 -0.04697 0.54952 D5 -1.18248 0.00346 0.00000 -0.00546 -0.00386 -1.18634 D6 1.12987 0.01365 0.00000 0.03473 0.03533 1.16520 D7 1.47504 0.00849 0.00000 0.01864 0.02035 1.49539 D8 -2.49579 0.01868 0.00000 0.05883 0.05953 -2.43626 D9 2.23061 0.00080 0.00000 0.16511 0.16481 2.39542 D10 -2.00853 -0.00057 0.00000 0.17431 0.17402 -1.83451 D11 -0.42178 -0.00172 0.00000 0.13187 0.13215 -0.28962 D12 1.62227 -0.00308 0.00000 0.14106 0.14136 1.76363 D13 0.22143 0.00027 0.00000 0.04739 0.04806 0.26949 D14 -2.45582 -0.00358 0.00000 0.01247 0.01192 -2.44389 D15 -2.05026 -0.01829 0.00000 0.15540 0.15689 -1.89337 D16 1.55567 -0.02214 0.00000 0.12049 0.12076 1.67643 D17 -1.11757 -0.00571 0.00000 -0.01602 -0.02062 -1.13819 D18 0.58833 0.00387 0.00000 0.04559 0.05017 0.63849 D19 1.57637 0.00985 0.00000 0.00495 0.00728 1.58365 D20 1.23516 0.00568 0.00000 -0.13242 -0.13855 1.09660 D21 2.94106 0.01525 0.00000 -0.07080 -0.06777 2.87329 D22 -2.35408 0.02123 0.00000 -0.11145 -0.11065 -2.46473 D23 -0.57451 -0.00011 0.00000 -0.03397 -0.03479 -0.60931 D24 2.24069 0.00533 0.00000 0.03322 0.03223 2.27292 D25 2.13480 0.00377 0.00000 0.00182 0.00173 2.13653 D26 -1.33317 0.00921 0.00000 0.06901 0.06875 -1.26442 D27 -0.01141 0.00163 0.00000 -0.00791 -0.00905 -0.02045 D28 2.59705 0.00809 0.00000 -0.06122 -0.06170 2.53535 D29 -2.79628 -0.00442 0.00000 -0.08067 -0.08170 -2.87798 D30 -0.18782 0.00205 0.00000 -0.13398 -0.13436 -0.32218 D31 0.89439 -0.00362 0.00000 0.00961 0.00990 0.90429 D32 -1.53111 -0.01329 0.00000 -0.02410 -0.02336 -1.55447 D33 -1.76496 -0.00914 0.00000 0.05169 0.05098 -1.71398 D34 2.09273 -0.01882 0.00000 0.01797 0.01771 2.11044 D35 -2.99924 0.00014 0.00000 0.09187 0.09006 -2.90918 D36 1.48194 -0.00595 0.00000 0.03386 0.03152 1.51346 D37 0.85627 -0.02180 0.00000 0.25941 0.26356 1.11983 D38 -0.53641 -0.00264 0.00000 0.10043 0.09862 -0.43779 D39 -2.33841 -0.00873 0.00000 0.04242 0.04008 -2.29833 D40 -2.96409 -0.02459 0.00000 0.26797 0.27213 -2.69196 Item Value Threshold Converged? Maximum Force 0.024585 0.000450 NO RMS Force 0.008445 0.000300 NO Maximum Displacement 0.245483 0.001800 NO RMS Displacement 0.071881 0.001200 NO Predicted change in Energy= 2.095344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749869 0.629755 -0.734400 2 6 0 0.765296 -1.062224 -0.653370 3 6 0 1.852852 -1.446165 0.042704 4 6 0 2.598936 -0.483086 0.865125 5 6 0 2.664330 0.768349 0.382919 6 6 0 2.025922 1.123060 -0.934688 7 1 0 2.447844 -2.316361 -0.256352 8 1 0 2.818801 -0.774742 1.887333 9 1 0 2.659858 1.638502 1.042018 10 1 0 2.636292 1.002155 -1.803494 11 16 0 -1.099190 -0.343394 0.755290 12 8 0 -2.484643 -0.535286 1.081238 13 8 0 -0.182609 -0.337577 1.874087 14 6 0 -0.704130 -1.131596 -0.759398 15 1 0 -1.022020 -0.184714 -1.572485 16 1 0 -0.851615 -1.210770 -1.910284 17 6 0 -0.507746 1.154437 -0.113823 18 1 0 -0.263130 2.031441 0.512336 19 1 0 -1.271013 1.518625 -0.817090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.693989 0.000000 3 C 2.475864 1.347111 0.000000 4 C 2.686251 2.450197 1.469877 0.000000 5 C 2.220984 2.833942 2.382921 1.342717 0.000000 6 C 1.382670 2.538461 2.754299 2.479390 1.506477 7 H 3.433839 2.135755 1.095761 2.154399 3.157684 8 H 3.623062 3.279437 2.187813 1.085502 2.160614 9 H 2.796657 3.709129 3.341416 2.129822 1.091603 10 H 2.200054 3.014145 3.164884 3.054318 2.199057 11 S 2.566167 2.444862 3.230857 3.702393 3.941918 12 O 3.887921 3.721375 4.552155 5.088438 5.357148 13 O 2.934187 2.794938 2.953986 2.962460 3.398782 14 C 2.284096 1.474878 2.698236 3.737631 4.032518 15 H 2.122578 2.193010 3.530577 4.375190 4.280317 16 H 2.708318 2.053363 3.344206 4.487618 4.640858 17 C 1.497332 2.612534 3.515687 3.645723 3.233865 18 H 2.131957 3.462268 4.097765 3.826059 3.190952 19 H 2.209274 3.291526 4.391783 4.670460 4.182088 6 7 8 9 10 6 C 0.000000 7 H 3.530973 0.000000 8 H 3.492007 2.666381 0.000000 9 H 2.138908 4.167932 2.561946 0.000000 10 H 1.068640 3.666293 4.100351 2.915893 0.000000 11 S 3.843545 4.182997 4.101005 4.259175 4.723527 12 O 5.211456 5.412098 5.369697 5.585050 6.075309 13 O 3.860090 3.920923 3.033109 3.560456 4.823452 14 C 3.545051 3.404652 4.420811 4.715396 4.098957 15 H 3.377426 4.279728 5.202920 4.869905 3.852956 16 H 3.831288 3.852824 5.299431 5.400453 4.132062 17 C 2.663509 4.560950 4.335005 3.406465 3.572556 18 H 2.856361 5.181085 4.389030 2.996469 3.850864 19 H 3.322662 5.371353 5.412949 4.349989 4.062852 11 12 13 14 15 11 S 0.000000 12 O 1.436156 0.000000 13 O 1.446328 2.442756 0.000000 14 C 1.752603 2.629402 2.799589 0.000000 15 H 2.334453 3.050314 3.550611 1.287924 0.000000 16 H 2.814057 3.474516 3.941003 1.162995 1.093589 17 C 1.829935 2.862072 2.506713 2.383544 2.045849 18 H 2.529400 3.441927 2.733697 3.437528 3.135879 19 H 2.443157 3.048787 3.445656 2.710785 1.879890 16 17 18 19 16 H 0.000000 17 C 2.989937 0.000000 18 H 4.089907 1.105011 0.000000 19 H 2.969944 1.099906 1.745331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739739 1.112893 -0.007456 2 6 0 0.522788 -0.005938 -1.260752 3 6 0 1.400661 -1.013370 -1.090087 4 6 0 2.094647 -1.197997 0.192423 5 6 0 2.409808 -0.072029 0.852543 6 6 0 2.083098 1.280023 0.274020 7 1 0 1.925099 -1.467396 -1.938331 8 1 0 2.077873 -2.194556 0.622428 9 1 0 2.392113 -0.021694 1.942842 10 1 0 2.826282 1.715822 -0.358238 11 16 0 -1.466955 -0.187675 0.148234 12 8 0 -2.902013 -0.236049 0.176752 13 8 0 -0.785643 -1.229521 0.884600 14 6 0 -0.896571 0.364337 -1.414315 15 1 0 -0.930919 1.635175 -1.208066 16 1 0 -0.832456 1.209544 -2.210602 17 6 0 -0.534884 1.261702 0.764033 18 1 0 -0.302970 1.284301 1.844197 19 1 0 -1.098215 2.188450 0.580757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1255877 0.8938366 0.8559663 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 353.3237341955 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.037370 0.001158 -0.000032 Ang= -4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.258125652214 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0075 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 -0.001285069 -0.009132292 0.011432643 2 6 -0.002042243 0.072312673 0.051062359 3 6 0.015572759 -0.028431644 -0.032807282 4 6 -0.010496962 0.004218093 -0.002088997 5 6 -0.016592684 -0.001233052 -0.003159686 6 6 -0.005807546 -0.029106212 0.014926554 7 1 -0.010029325 -0.011059134 0.012618402 8 1 0.005369808 -0.002339079 -0.002020087 9 1 0.021950462 0.002978645 -0.003448746 10 1 -0.000668549 0.032488717 -0.005389215 11 16 -0.002849294 -0.002953100 0.007079892 12 8 -0.004252947 0.009681326 -0.007127843 13 8 -0.002400349 -0.014824006 0.002504052 14 6 0.041353951 0.015405757 -0.036687974 15 1 -0.003811607 -0.012762861 0.002112426 16 1 -0.025828415 -0.042311236 0.006965509 17 6 0.000640547 0.012666103 -0.018015051 18 1 -0.000133438 -0.001808373 0.002337678 19 1 0.001310902 0.006209677 -0.000294634 ------------------------------------------------------------------- Cartesian Forces: Max 0.072312673 RMS 0.019052870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020913755 RMS 0.008242589 Search for a saddle point. Step number 84 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00336 0.00162 0.00940 0.01168 0.01594 Eigenvalues --- 0.01957 0.02158 0.02633 0.02852 0.03202 Eigenvalues --- 0.03295 0.04561 0.05566 0.06432 0.07526 Eigenvalues --- 0.08420 0.08977 0.09458 0.09687 0.10573 Eigenvalues --- 0.10809 0.12169 0.13886 0.14284 0.14734 Eigenvalues --- 0.15941 0.16805 0.19002 0.21913 0.25199 Eigenvalues --- 0.26090 0.26283 0.26376 0.26701 0.27150 Eigenvalues --- 0.27512 0.27952 0.29092 0.36316 0.36856 Eigenvalues --- 0.41051 0.47163 0.48586 0.49046 0.51120 Eigenvalues --- 0.51541 0.52311 0.67681 0.70542 1.03315 Eigenvalues --- 6.54350 Eigenvectors required to have negative eigenvalues: D40 D37 A24 D22 R1 1 -0.54290 -0.53250 0.23015 0.22743 -0.20267 D15 D20 D16 D21 A26 1 -0.19527 0.18214 -0.17312 0.14732 -0.12322 RFO step: Lambda0=4.183069371D-02 Lambda=-4.15068923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.06485474 RMS(Int)= 0.01602083 Iteration 2 RMS(Cart)= 0.01163796 RMS(Int)= 0.00489993 Iteration 3 RMS(Cart)= 0.00050211 RMS(Int)= 0.00488624 Iteration 4 RMS(Cart)= 0.00000633 RMS(Int)= 0.00488624 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00488624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20118 0.01449 0.00000 0.08281 0.08264 3.28381 R2 2.61287 -0.00187 0.00000 -0.02870 -0.02857 2.58430 R3 2.82955 -0.00217 0.00000 -0.01484 -0.01484 2.81471 R4 2.54567 0.00098 0.00000 -0.01912 -0.01936 2.52631 R5 2.78712 0.00185 0.00000 0.00163 0.00163 2.78875 R6 2.77766 -0.00335 0.00000 0.00278 0.00275 2.78042 R7 2.07069 -0.00011 0.00000 0.00376 0.00376 2.07444 R8 2.53737 -0.00096 0.00000 -0.01328 -0.01311 2.52425 R9 2.05130 -0.00019 0.00000 -0.00039 -0.00039 2.05091 R10 2.84683 -0.00506 0.00000 -0.00207 -0.00189 2.84494 R11 2.06283 0.00020 0.00000 0.00004 0.00004 2.06287 R12 2.01944 0.00032 0.00000 0.00256 0.00256 2.02200 R13 2.71394 0.00119 0.00000 -0.00249 -0.00249 2.71145 R14 2.73316 0.00036 0.00000 -0.00218 -0.00218 2.73099 R15 3.31194 0.00062 0.00000 0.00056 0.00056 3.31250 R16 2.43382 -0.00978 0.00000 -0.00561 -0.00561 2.42822 R17 2.19774 -0.00074 0.00000 0.02115 0.02115 2.21889 R18 2.08817 -0.00014 0.00000 -0.00634 -0.00634 2.08183 R19 2.07852 0.00133 0.00000 -0.00156 -0.00156 2.07696 A1 1.93358 -0.00197 0.00000 -0.00495 -0.00593 1.92765 A2 1.91540 0.02041 0.00000 0.03463 0.03360 1.94899 A3 2.36052 -0.01887 0.00000 0.00019 -0.00085 2.35967 A4 1.89309 -0.00389 0.00000 -0.02714 -0.02605 1.86704 A5 1.60527 0.01611 0.00000 -0.03636 -0.03494 1.57034 A6 2.54647 -0.00939 0.00000 0.07654 0.07573 2.62221 A7 2.10849 0.00380 0.00000 0.02570 0.02478 2.13326 A8 2.12197 -0.00163 0.00000 -0.00627 -0.00655 2.11543 A9 1.97950 -0.00079 0.00000 0.00080 0.00055 1.98006 A10 2.02022 0.00297 0.00000 0.00117 0.00089 2.02112 A11 2.04166 -0.00036 0.00000 0.00458 0.00349 2.04515 A12 2.18798 -0.00128 0.00000 0.01162 0.01070 2.19868 A13 2.10937 -0.00215 0.00000 -0.00909 -0.00878 2.10059 A14 2.12458 0.00131 0.00000 0.01477 0.01394 2.13852 A15 1.91629 0.00421 0.00000 0.02291 0.02219 1.93849 A16 1.75219 0.00704 0.00000 0.03168 0.03137 1.78356 A17 2.21997 0.00256 0.00000 0.02034 0.01802 2.23798 A18 2.02906 -0.00111 0.00000 0.02111 0.01858 2.04764 A19 2.02231 0.00529 0.00000 0.00026 0.00028 2.02259 A20 1.93212 0.00061 0.00000 0.01137 0.01138 1.94350 A21 2.12644 -0.00931 0.00000 -0.01337 -0.01336 2.11308 A22 1.71257 -0.01023 0.00000 -0.04489 -0.03032 1.68225 A23 1.83042 0.00302 0.00000 0.03673 0.03174 1.86216 A24 1.77286 0.00929 0.00000 -0.18242 -0.16326 1.60959 A25 1.73081 0.00428 0.00000 0.03319 0.04367 1.77448 A26 2.60076 0.00882 0.00000 0.15858 0.13360 2.73436 A27 0.91978 0.00646 0.00000 0.02288 0.04052 0.96030 A28 1.90396 0.00022 0.00000 0.01801 0.01777 1.92173 A29 2.01958 0.00009 0.00000 0.01793 0.01772 2.03730 A30 1.82672 -0.00153 0.00000 0.00444 0.00404 1.83076 D1 0.69526 -0.00457 0.00000 -0.02852 -0.02827 0.66699 D2 -2.93049 -0.00664 0.00000 0.02102 0.02243 -2.90805 D3 -2.10792 0.00103 0.00000 -0.09320 -0.09374 -2.20166 D4 0.54952 -0.00104 0.00000 -0.04366 -0.04304 0.50648 D5 -1.18634 0.00359 0.00000 0.01729 0.01747 -1.16887 D6 1.16520 0.01319 0.00000 0.11145 0.11229 1.27749 D7 1.49539 0.00877 0.00000 0.11437 0.11386 1.60925 D8 -2.43626 0.01837 0.00000 0.20853 0.20868 -2.22758 D9 2.39542 -0.00288 0.00000 0.07802 0.07822 2.47364 D10 -1.83451 -0.00462 0.00000 0.10831 0.10881 -1.72570 D11 -0.28962 -0.00405 0.00000 -0.01122 -0.01172 -0.30134 D12 1.76363 -0.00579 0.00000 0.01906 0.01887 1.78250 D13 0.26949 -0.00092 0.00000 0.02477 0.02494 0.29443 D14 -2.44389 -0.00459 0.00000 -0.03183 -0.03189 -2.47578 D15 -1.89337 -0.01649 0.00000 0.05468 0.05503 -1.83835 D16 1.67643 -0.02017 0.00000 -0.00192 -0.00180 1.67463 D17 -1.13819 -0.00069 0.00000 -0.01132 -0.02187 -1.16007 D18 0.63849 0.00135 0.00000 0.01754 0.02085 0.65935 D19 1.58365 0.00990 0.00000 0.01071 0.01876 1.60242 D20 1.09660 0.01032 0.00000 -0.04701 -0.05811 1.03850 D21 2.87329 0.01236 0.00000 -0.01815 -0.01538 2.85791 D22 -2.46473 0.02091 0.00000 -0.02498 -0.01747 -2.48220 D23 -0.60931 0.00021 0.00000 -0.03346 -0.03385 -0.64316 D24 2.27292 0.00508 0.00000 0.03443 0.03387 2.30679 D25 2.13653 0.00331 0.00000 0.01659 0.01675 2.15328 D26 -1.26442 0.00817 0.00000 0.08448 0.08447 -1.17995 D27 -0.02045 0.00227 0.00000 0.03276 0.03230 0.01185 D28 2.53535 0.01038 0.00000 0.09753 0.09760 2.63295 D29 -2.87798 -0.00329 0.00000 -0.04022 -0.04083 -2.91881 D30 -0.32218 0.00482 0.00000 0.02456 0.02447 -0.29771 D31 0.90429 -0.00191 0.00000 -0.01938 -0.01872 0.88557 D32 -1.55447 -0.01167 0.00000 -0.09934 -0.09943 -1.65390 D33 -1.71398 -0.00855 0.00000 -0.07622 -0.07603 -1.79001 D34 2.11044 -0.01831 0.00000 -0.15618 -0.15674 1.95370 D35 -2.90918 -0.00463 0.00000 0.02231 0.01949 -2.88969 D36 1.51346 -0.00643 0.00000 -0.01266 -0.01467 1.49879 D37 1.11983 -0.01808 0.00000 0.33189 0.33673 1.45656 D38 -0.43779 -0.00704 0.00000 0.02098 0.01815 -0.41964 D39 -2.29833 -0.00884 0.00000 -0.01399 -0.01601 -2.31434 D40 -2.69196 -0.02049 0.00000 0.33055 0.33539 -2.35657 Item Value Threshold Converged? Maximum Force 0.020914 0.000450 NO RMS Force 0.008243 0.000300 NO Maximum Displacement 0.338027 0.001800 NO RMS Displacement 0.073514 0.001200 NO Predicted change in Energy= 1.497180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721067 0.637110 -0.691648 2 6 0 0.730804 -1.098901 -0.615261 3 6 0 1.837461 -1.454280 0.045208 4 6 0 2.598965 -0.502681 0.869461 5 6 0 2.671548 0.745484 0.399232 6 6 0 1.987414 1.113665 -0.890293 7 1 0 2.418236 -2.337200 -0.251785 8 1 0 2.882055 -0.825975 1.866061 9 1 0 2.770486 1.614162 1.052875 10 1 0 2.574396 1.081196 -1.784322 11 16 0 -1.086805 -0.350456 0.785467 12 8 0 -2.469267 -0.497654 1.140279 13 8 0 -0.144474 -0.413871 1.879324 14 6 0 -0.738325 -1.112571 -0.754144 15 1 0 -1.039594 -0.176724 -1.581515 16 1 0 -0.672739 -1.200751 -1.923176 17 6 0 -0.550436 1.203818 -0.161861 18 1 0 -0.346624 2.125467 0.406177 19 1 0 -1.310261 1.490572 -0.902411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737718 0.000000 3 C 2.482580 1.336864 0.000000 4 C 2.694937 2.459655 1.471333 0.000000 5 C 2.237440 2.863117 2.379075 1.335777 0.000000 6 C 1.367552 2.559328 2.737149 2.466435 1.505480 7 H 3.452591 2.124366 1.097749 2.157617 3.160843 8 H 3.654088 3.295349 2.191221 1.085297 2.159950 9 H 2.863234 3.782022 3.361736 2.131686 1.091623 10 H 2.196810 3.085184 3.212303 3.090604 2.211345 11 S 2.534869 2.413692 3.212125 3.689869 3.933889 12 O 3.849920 3.699172 4.545572 5.075465 5.340648 13 O 2.909231 2.730995 2.893873 2.924751 3.385965 14 C 2.279280 1.475742 2.718530 3.761059 4.050911 15 H 2.134038 2.217738 3.543419 4.399164 4.306553 16 H 2.614782 1.921183 3.199987 4.357770 4.512833 17 C 1.489481 2.673885 3.579164 3.727531 3.302434 18 H 2.135508 3.549751 4.208933 3.974706 3.318699 19 H 2.213394 3.309648 4.413422 4.732297 4.254907 6 7 8 9 10 6 C 0.000000 7 H 3.535784 0.000000 8 H 3.487129 2.642763 0.000000 9 H 2.153973 4.176060 2.574488 0.000000 10 H 1.069995 3.749465 4.130042 2.893474 0.000000 11 S 3.795082 4.160332 4.140731 4.337042 4.696578 12 O 5.155733 5.404578 5.410287 5.649993 6.040249 13 O 3.814327 3.848156 3.054486 3.645947 4.801019 14 C 3.521976 3.422859 4.478254 4.797098 4.104632 15 H 3.362390 4.288639 5.261809 4.966286 3.832026 16 H 3.674204 3.693128 5.209158 5.351300 3.971202 17 C 2.641860 4.621678 4.473759 3.559844 3.523066 18 H 2.855226 5.290819 4.611577 3.224287 3.797519 19 H 3.319167 5.383014 5.532300 4.526690 4.004487 11 12 13 14 15 11 S 0.000000 12 O 1.434838 0.000000 13 O 1.445176 2.440875 0.000000 14 C 1.752900 2.638773 2.788547 0.000000 15 H 2.373819 3.091137 3.582581 1.284957 0.000000 16 H 2.869006 3.620306 3.918832 1.174185 1.140151 17 C 1.897601 2.876194 2.635936 2.398282 2.039753 18 H 2.611881 3.453300 2.942663 3.461887 3.119489 19 H 2.507638 3.077161 3.567074 2.669353 1.820527 16 17 18 19 16 H 0.000000 17 C 2.983142 0.000000 18 H 4.073814 1.101655 0.000000 19 H 2.948154 1.099081 1.744733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703558 1.111469 -0.047612 2 6 0 0.491903 -0.110672 -1.264674 3 6 0 1.405537 -1.057890 -1.029608 4 6 0 2.107793 -1.168234 0.258601 5 6 0 2.415055 -0.012710 0.854130 6 6 0 2.032340 1.296702 0.217390 7 1 0 1.922081 -1.566881 -1.853721 8 1 0 2.159410 -2.152785 0.712324 9 1 0 2.493129 0.086239 1.938452 10 1 0 2.767672 1.780377 -0.391079 11 16 0 -1.452719 -0.204614 0.162046 12 8 0 -2.884615 -0.253990 0.239472 13 8 0 -0.745388 -1.226938 0.898979 14 6 0 -0.916495 0.298142 -1.429293 15 1 0 -0.944406 1.578189 -1.320603 16 1 0 -0.644959 1.052607 -2.287059 17 6 0 -0.567691 1.393492 0.675535 18 1 0 -0.365062 1.565830 1.744592 19 1 0 -1.136337 2.275879 0.349939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886094 0.9043939 0.8549742 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 352.8970822468 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.027980 -0.001001 -0.005590 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.261099735453 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0076 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 -0.002581322 -0.005909305 0.007416843 2 6 -0.001592756 0.085888049 0.047588177 3 6 0.017033911 -0.034383388 -0.026163532 4 6 -0.007865366 -0.004215899 -0.001677583 5 6 -0.013671410 0.006335244 -0.005156926 6 6 0.001010297 -0.025389424 0.012431842 7 1 -0.008489794 -0.009443146 0.012096099 8 1 0.003655421 -0.001893382 -0.002092927 9 1 0.018757607 0.001332289 -0.005628622 10 1 -0.001621415 0.031597494 -0.001811688 11 16 -0.013378954 0.011319578 -0.008218287 12 8 -0.002794293 0.008302365 -0.005380484 13 8 -0.003209783 -0.008448690 -0.002833710 14 6 0.049797747 0.010228782 -0.033304938 15 1 -0.004021254 -0.021098672 0.005417897 16 1 -0.035601853 -0.034761367 0.004728584 17 6 0.004706868 -0.009041226 -0.002326773 18 1 -0.000994413 -0.003551795 0.002821632 19 1 0.000860763 0.003132493 0.002094395 ------------------------------------------------------------------- Cartesian Forces: Max 0.085888049 RMS 0.019713139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031319390 RMS 0.009728309 Search for a saddle point. Step number 85 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01225 0.00044 0.00925 0.01175 0.01611 Eigenvalues --- 0.01926 0.02120 0.02634 0.02764 0.03221 Eigenvalues --- 0.03368 0.04545 0.05559 0.06741 0.07599 Eigenvalues --- 0.08686 0.09141 0.09607 0.09915 0.10697 Eigenvalues --- 0.10829 0.12246 0.13980 0.14202 0.14652 Eigenvalues --- 0.15928 0.16663 0.18907 0.21952 0.25190 Eigenvalues --- 0.26116 0.26289 0.26367 0.26679 0.27185 Eigenvalues --- 0.27528 0.27953 0.29080 0.36423 0.37006 Eigenvalues --- 0.41066 0.47138 0.48593 0.49243 0.51052 Eigenvalues --- 0.51590 0.52307 0.67636 0.70393 1.03806 Eigenvalues --- 6.39585 Eigenvectors required to have negative eigenvalues: D40 D37 D15 D8 A24 1 0.52067 0.51433 0.19174 0.18770 -0.17553 D20 D38 D35 R1 D22 1 -0.17461 0.16772 0.16138 0.15994 -0.15643 RFO step: Lambda0=1.511026939D-02 Lambda=-5.34293050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.12018145 RMS(Int)= 0.02868325 Iteration 2 RMS(Cart)= 0.02467504 RMS(Int)= 0.00245052 Iteration 3 RMS(Cart)= 0.00109265 RMS(Int)= 0.00218565 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00218565 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28381 -0.00703 0.00000 0.00828 0.00771 3.29152 R2 2.58430 0.00240 0.00000 -0.01372 -0.01336 2.57094 R3 2.81471 -0.00658 0.00000 0.00584 0.00584 2.82056 R4 2.52631 0.00833 0.00000 0.00841 0.00825 2.53456 R5 2.78875 0.01321 0.00000 0.04845 0.04845 2.83720 R6 2.78042 -0.00521 0.00000 -0.02238 -0.02180 2.75862 R7 2.07444 -0.00017 0.00000 0.00525 0.00525 2.07970 R8 2.52425 0.00640 0.00000 0.00882 0.00905 2.53330 R9 2.05091 -0.00040 0.00000 -0.00278 -0.00278 2.04813 R10 2.84494 -0.00585 0.00000 -0.03681 -0.03710 2.80785 R11 2.06287 -0.00061 0.00000 -0.00405 -0.00405 2.05882 R12 2.02200 -0.00033 0.00000 0.00282 0.00282 2.02482 R13 2.71145 0.00051 0.00000 -0.00080 -0.00080 2.71065 R14 2.73099 -0.00387 0.00000 0.00025 0.00025 2.73124 R15 3.31250 -0.00572 0.00000 0.00070 0.00070 3.31320 R16 2.42822 -0.01791 0.00000 -0.12245 -0.12245 2.30577 R17 2.21889 -0.00409 0.00000 -0.01542 -0.01542 2.20347 R18 2.08183 -0.00170 0.00000 0.00176 0.00176 2.08358 R19 2.07696 -0.00119 0.00000 -0.00429 -0.00429 2.07267 A1 1.92765 0.01363 0.00000 0.06759 0.06456 1.99221 A2 1.94899 -0.02021 0.00000 -0.01501 -0.01651 1.93248 A3 2.35967 0.00477 0.00000 -0.01956 -0.02086 2.33882 A4 1.86704 -0.00509 0.00000 -0.04365 -0.04355 1.82349 A5 1.57034 -0.00364 0.00000 -0.02758 -0.02340 1.54693 A6 2.62221 0.01205 0.00000 0.07437 0.07290 2.69511 A7 2.13326 0.00231 0.00000 0.05454 0.05172 2.18499 A8 2.11543 -0.00221 0.00000 -0.02565 -0.02578 2.08964 A9 1.98006 0.00064 0.00000 -0.00625 -0.00591 1.97414 A10 2.02112 0.00465 0.00000 0.01966 0.01837 2.03948 A11 2.04515 -0.00213 0.00000 -0.00806 -0.00798 2.03717 A12 2.19868 -0.00280 0.00000 -0.00249 -0.00249 2.19618 A13 2.10059 0.00121 0.00000 -0.00297 -0.00532 2.09527 A14 2.13852 -0.00289 0.00000 0.00086 0.00112 2.13964 A15 1.93849 0.00233 0.00000 0.02961 0.02987 1.96836 A16 1.78356 0.00041 0.00000 0.07052 0.06500 1.84856 A17 2.23798 -0.00050 0.00000 0.00669 0.00110 2.23909 A18 2.04764 0.00449 0.00000 0.03414 0.02887 2.07650 A19 2.02259 0.00486 0.00000 -0.02003 -0.02002 2.00257 A20 1.94350 0.00174 0.00000 0.00079 0.00079 1.94429 A21 2.11308 -0.00753 0.00000 0.02013 0.02014 2.13322 A22 1.68225 -0.00201 0.00000 0.01622 0.02176 1.70401 A23 1.86216 0.00735 0.00000 0.06452 0.06018 1.92234 A24 1.60959 0.00918 0.00000 -0.11433 -0.10523 1.50436 A25 1.77448 -0.01141 0.00000 0.06368 0.06373 1.83822 A26 2.73436 -0.00615 0.00000 0.11024 0.10515 2.83951 A27 0.96030 0.00544 0.00000 0.04159 0.04789 1.00819 A28 1.92173 0.00168 0.00000 0.00183 0.00176 1.92349 A29 2.03730 0.00339 0.00000 0.02840 0.02833 2.06563 A30 1.83076 -0.00122 0.00000 -0.00851 -0.00863 1.82213 D1 0.66699 -0.00077 0.00000 -0.04944 -0.04830 0.61869 D2 -2.90805 0.00812 0.00000 -0.00631 -0.00287 -2.91093 D3 -2.20166 0.00331 0.00000 -0.13830 -0.13972 -2.34138 D4 0.50648 0.01219 0.00000 -0.09516 -0.09430 0.41218 D5 -1.16887 0.00734 0.00000 0.09280 0.09479 -1.07408 D6 1.27749 0.01541 0.00000 0.26802 0.26817 1.54566 D7 1.60925 -0.00308 0.00000 0.21877 0.22131 1.83057 D8 -2.22758 0.00499 0.00000 0.39398 0.39470 -1.83288 D9 2.47364 -0.00727 0.00000 0.11003 0.10819 2.58183 D10 -1.72570 -0.00518 0.00000 0.12021 0.11846 -1.60724 D11 -0.30134 -0.00179 0.00000 -0.02909 -0.02735 -0.32869 D12 1.78250 0.00031 0.00000 -0.01892 -0.01708 1.76541 D13 0.29443 -0.00639 0.00000 -0.02595 -0.02556 0.26888 D14 -2.47578 -0.00897 0.00000 -0.09899 -0.09831 -2.57409 D15 -1.83835 -0.00343 0.00000 0.03258 0.03315 -1.80520 D16 1.67463 -0.00600 0.00000 -0.04046 -0.03960 1.63502 D17 -1.16007 0.03132 0.00000 0.06431 0.06166 -1.09841 D18 0.65935 0.01994 0.00000 0.14975 0.15266 0.81201 D19 1.60242 0.02759 0.00000 0.14366 0.14462 1.74704 D20 1.03850 0.02661 0.00000 -0.00486 -0.00832 1.03018 D21 2.85791 0.01523 0.00000 0.08058 0.08268 2.94059 D22 -2.48220 0.02287 0.00000 0.07449 0.07464 -2.40757 D23 -0.64316 0.00808 0.00000 0.02186 0.02195 -0.62121 D24 2.30679 0.00632 0.00000 0.06886 0.06867 2.37545 D25 2.15328 0.00987 0.00000 0.08468 0.08562 2.23890 D26 -1.17995 0.00811 0.00000 0.13168 0.13233 -1.04762 D27 0.01185 -0.00026 0.00000 0.05256 0.05266 0.06450 D28 2.63295 0.00193 0.00000 0.12404 0.12390 2.75685 D29 -2.91881 0.00148 0.00000 0.00119 0.00152 -2.91729 D30 -0.29771 0.00367 0.00000 0.07267 0.07276 -0.22495 D31 0.88557 -0.01346 0.00000 -0.13591 -0.13391 0.75167 D32 -1.65390 -0.01824 0.00000 -0.27176 -0.27235 -1.92626 D33 -1.79001 -0.01399 0.00000 -0.19316 -0.19184 -1.98185 D34 1.95370 -0.01878 0.00000 -0.32902 -0.33029 1.62341 D35 -2.88969 -0.00150 0.00000 0.08552 0.08557 -2.80413 D36 1.49879 -0.00648 0.00000 0.00246 0.00128 1.50008 D37 1.45656 -0.01518 0.00000 0.24420 0.24534 1.70190 D38 -0.41964 -0.00060 0.00000 0.07828 0.07832 -0.34133 D39 -2.31434 -0.00558 0.00000 -0.00478 -0.00596 -2.32031 D40 -2.35657 -0.01428 0.00000 0.23695 0.23809 -2.11849 Item Value Threshold Converged? Maximum Force 0.031319 0.000450 NO RMS Force 0.009728 0.000300 NO Maximum Displacement 0.590682 0.001800 NO RMS Displacement 0.133639 0.001200 NO Predicted change in Energy=-3.000121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727043 0.617303 -0.607750 2 6 0 0.709223 -1.124244 -0.584073 3 6 0 1.847369 -1.462783 0.039556 4 6 0 2.674383 -0.557068 0.831221 5 6 0 2.758438 0.712147 0.407966 6 6 0 1.964921 1.159068 -0.766059 7 1 0 2.370208 -2.388841 -0.243668 8 1 0 3.046766 -0.936983 1.775504 9 1 0 3.034580 1.533802 1.067962 10 1 0 2.475208 1.393772 -1.678531 11 16 0 -1.154935 -0.254973 0.756317 12 8 0 -2.528676 -0.438274 1.126163 13 8 0 -0.229182 -0.221429 1.865721 14 6 0 -0.782413 -1.075376 -0.747716 15 1 0 -1.082837 -0.286177 -1.628456 16 1 0 -0.588072 -1.298503 -1.875571 17 6 0 -0.599734 1.164672 -0.198083 18 1 0 -0.469694 2.125460 0.326958 19 1 0 -1.338689 1.378837 -0.979795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.741799 0.000000 3 C 2.449672 1.341230 0.000000 4 C 2.691081 2.487287 1.459796 0.000000 5 C 2.273157 2.925022 2.386650 1.340566 0.000000 6 C 1.360483 2.612166 2.745349 2.449441 1.485848 7 H 3.445207 2.115173 1.100527 2.145531 3.192410 8 H 3.671079 3.326676 2.174519 1.083825 2.161695 9 H 2.995448 3.898938 3.383285 2.134837 1.089480 10 H 2.192158 3.264498 3.392037 3.185012 2.213211 11 S 2.482617 2.455069 3.314571 3.841946 4.046129 12 O 3.836717 3.725513 4.623862 5.212765 5.458282 13 O 2.781347 2.774377 3.031155 3.100570 3.452896 14 C 2.272269 1.501381 2.772297 3.835508 4.131400 15 H 2.265785 2.237090 3.571102 4.498899 4.460837 16 H 2.647114 1.838834 3.102591 4.303494 4.522874 17 C 1.492574 2.664862 3.598375 3.839752 3.442295 18 H 2.140186 3.574968 4.280989 4.163587 3.524890 19 H 2.232845 3.258213 4.389173 4.809599 4.376849 6 7 8 9 10 6 C 0.000000 7 H 3.608991 0.000000 8 H 3.467472 2.577339 0.000000 9 H 2.155975 4.189140 2.570126 0.000000 10 H 1.071486 4.046977 4.205883 2.806373 0.000000 11 S 3.748419 4.240283 4.377005 4.566057 4.671700 12 O 5.130733 5.447955 5.635237 5.902735 6.021756 13 O 3.694067 3.987985 3.354399 3.790699 4.741763 14 C 3.541316 3.452285 4.587853 4.967286 4.192278 15 H 3.481565 4.273448 5.391114 5.247487 3.935025 16 H 3.713280 3.550122 5.164600 5.459849 4.082995 17 C 2.626801 4.631424 4.648544 3.866183 3.420450 18 H 2.838301 5.363727 4.882861 3.630301 3.637280 19 H 3.317804 5.337902 5.673350 4.831439 3.877404 11 12 13 14 15 11 S 0.000000 12 O 1.434415 0.000000 13 O 1.445310 2.425209 0.000000 14 C 1.753268 2.639461 2.804521 0.000000 15 H 2.386067 3.114725 3.597526 1.220161 0.000000 16 H 2.887408 3.676459 3.909752 1.166024 1.153543 17 C 1.798477 2.836173 2.513538 2.313716 2.093876 18 H 2.514033 3.383912 2.816651 3.390880 3.164741 19 H 2.391064 3.025395 3.448016 2.527145 1.805130 16 17 18 19 16 H 0.000000 17 C 2.980156 0.000000 18 H 4.072919 1.102585 0.000000 19 H 2.921299 1.096810 1.737872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659265 1.034568 -0.162464 2 6 0 0.493497 -0.313122 -1.253388 3 6 0 1.488278 -1.145367 -0.911806 4 6 0 2.253861 -1.076691 0.329230 5 6 0 2.507992 0.145811 0.817106 6 6 0 1.947319 1.346499 0.144993 7 1 0 1.970237 -1.765258 -1.682916 8 1 0 2.441454 -2.014752 0.838667 9 1 0 2.744955 0.321540 1.865884 10 1 0 2.611477 2.009486 -0.372140 11 16 0 -1.478382 -0.173996 0.202530 12 8 0 -2.903428 -0.320053 0.276415 13 8 0 -0.737595 -0.987598 1.139657 14 6 0 -0.945046 0.069158 -1.449856 15 1 0 -1.037766 1.270009 -1.645177 16 1 0 -0.596235 0.566117 -2.445332 17 6 0 -0.665134 1.416627 0.410052 18 1 0 -0.539360 1.806645 1.433653 19 1 0 -1.252657 2.186453 -0.104902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375370 0.8698160 0.8380582 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 352.0529051273 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997357 0.071088 -0.001467 -0.014972 Ang= 8.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.236629912617 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0069 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 -0.003981869 -0.013940955 -0.000265602 2 6 -0.002463508 0.109994349 0.051539900 3 6 0.004282085 -0.043963543 -0.027677623 4 6 -0.006565748 -0.000342838 -0.002474988 5 6 -0.010805552 0.004050595 -0.000679727 6 6 0.003080129 -0.022604567 0.004461186 7 1 -0.007056953 -0.007760051 0.011270056 8 1 0.004137918 -0.001250035 -0.001572528 9 1 0.015213130 0.000839645 -0.006938181 10 1 -0.004472805 0.028939808 0.005003133 11 16 -0.012617537 -0.011699750 0.006501688 12 8 -0.006809218 0.008327107 -0.007413447 13 8 0.000319755 -0.014213488 0.003293181 14 6 0.062419400 -0.016251717 -0.025793145 15 1 -0.005670947 -0.007721139 0.004354261 16 1 -0.036612663 -0.040396797 -0.001158747 17 6 0.004855765 0.019705802 -0.010509302 18 1 0.000870054 -0.000210790 0.002810648 19 1 0.001878561 0.008498367 -0.004750763 ------------------------------------------------------------------- Cartesian Forces: Max 0.109994349 RMS 0.022592661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043475968 RMS 0.012076495 Search for a saddle point. Step number 86 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02510 -0.00591 0.01123 0.01282 0.01622 Eigenvalues --- 0.02015 0.02132 0.02673 0.03188 0.03349 Eigenvalues --- 0.03405 0.04741 0.05552 0.07321 0.07583 Eigenvalues --- 0.09095 0.09378 0.10056 0.10158 0.10711 Eigenvalues --- 0.10942 0.12273 0.14096 0.14406 0.14828 Eigenvalues --- 0.15998 0.16700 0.18963 0.22000 0.25187 Eigenvalues --- 0.26139 0.26293 0.26363 0.26682 0.27255 Eigenvalues --- 0.27543 0.27994 0.29116 0.36700 0.37240 Eigenvalues --- 0.41220 0.47139 0.48609 0.50189 0.51144 Eigenvalues --- 0.51738 0.52340 0.67824 0.70595 1.04372 Eigenvalues --- 6.25907 Eigenvectors required to have negative eigenvalues: A26 D8 D37 D6 D22 1 -0.37575 -0.27842 -0.26483 -0.26021 -0.25873 A27 D40 D34 D19 D32 1 -0.25649 -0.25021 0.24955 -0.24836 0.23721 RFO step: Lambda0=3.420224954D-02 Lambda=-5.57173554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.06046553 RMS(Int)= 0.02787621 Iteration 2 RMS(Cart)= 0.02944959 RMS(Int)= 0.00339059 Iteration 3 RMS(Cart)= 0.00141777 RMS(Int)= 0.00330049 Iteration 4 RMS(Cart)= 0.00001775 RMS(Int)= 0.00330048 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00330048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29152 0.02702 0.00000 -0.10213 -0.10285 3.18867 R2 2.57094 0.00178 0.00000 0.01214 0.01243 2.58337 R3 2.82056 0.00009 0.00000 0.01118 0.01118 2.83174 R4 2.53456 0.00364 0.00000 0.00970 0.00937 2.54393 R5 2.83720 -0.00149 0.00000 -0.01456 -0.01456 2.82264 R6 2.75862 -0.00382 0.00000 0.00302 0.00355 2.76216 R7 2.07970 0.00028 0.00000 -0.00447 -0.00447 2.07523 R8 2.53330 -0.00019 0.00000 0.00184 0.00227 2.53558 R9 2.04813 0.00049 0.00000 0.00157 0.00157 2.04970 R10 2.80785 -0.00641 0.00000 -0.00492 -0.00499 2.80285 R11 2.05882 0.00029 0.00000 0.00049 0.00049 2.05931 R12 2.02482 -0.00005 0.00000 0.00190 0.00190 2.02672 R13 2.71065 0.00355 0.00000 0.00327 0.00327 2.71392 R14 2.73124 0.00240 0.00000 -0.00017 -0.00017 2.73107 R15 3.31320 -0.00213 0.00000 0.02569 0.02569 3.33889 R16 2.30577 -0.00674 0.00000 0.01892 0.01892 2.32469 R17 2.20347 0.00275 0.00000 -0.02599 -0.02599 2.17748 R18 2.08358 0.00126 0.00000 0.00210 0.00210 2.08568 R19 2.07267 0.00378 0.00000 0.00240 0.00240 2.07508 A1 1.99221 -0.00092 0.00000 -0.00526 -0.00652 1.98568 A2 1.93248 0.04348 0.00000 0.02164 0.02152 1.95400 A3 2.33882 -0.04300 0.00000 -0.02309 -0.02235 2.31646 A4 1.82349 -0.01400 0.00000 0.03363 0.03603 1.85951 A5 1.54693 0.03522 0.00000 0.05170 0.05676 1.60369 A6 2.69511 -0.02459 0.00000 -0.08395 -0.08652 2.60858 A7 2.18499 0.01219 0.00000 -0.03022 -0.03163 2.15336 A8 2.08964 -0.00467 0.00000 0.01318 0.01372 2.10337 A9 1.97414 -0.00688 0.00000 0.01265 0.01343 1.98757 A10 2.03948 0.00101 0.00000 0.00217 0.00246 2.04195 A11 2.03717 0.00019 0.00000 0.00245 0.00227 2.03944 A12 2.19618 -0.00048 0.00000 -0.00610 -0.00628 2.18991 A13 2.09527 -0.00199 0.00000 -0.00788 -0.00811 2.08716 A14 2.13964 0.00160 0.00000 0.00209 0.00233 2.14197 A15 1.96836 0.00230 0.00000 0.00855 0.00868 1.97705 A16 1.84856 0.00577 0.00000 -0.00543 -0.00458 1.84398 A17 2.23909 0.00039 0.00000 -0.00133 -0.00148 2.23760 A18 2.07650 -0.00099 0.00000 0.00008 -0.00104 2.07546 A19 2.00257 0.00755 0.00000 0.01401 0.01399 2.01656 A20 1.94429 -0.00060 0.00000 -0.01599 -0.01601 1.92829 A21 2.13322 -0.01093 0.00000 -0.00215 -0.00217 2.13106 A22 1.70401 -0.01163 0.00000 -0.04303 -0.03087 1.67314 A23 1.92234 -0.00003 0.00000 -0.05303 -0.06082 1.86152 A24 1.50436 0.00592 0.00000 0.14755 0.16519 1.66955 A25 1.83822 0.01342 0.00000 -0.07180 -0.07093 1.76728 A26 2.83951 0.02676 0.00000 -0.14246 -0.15025 2.68926 A27 1.00819 0.01237 0.00000 -0.09044 -0.08141 0.92678 A28 1.92349 -0.00151 0.00000 -0.00384 -0.00392 1.91957 A29 2.06563 -0.00422 0.00000 -0.01097 -0.01104 2.05458 A30 1.82213 -0.00060 0.00000 -0.01017 -0.01031 1.81182 D1 0.61869 -0.00203 0.00000 0.01503 0.01338 0.63207 D2 -2.91093 -0.01700 0.00000 -0.03255 -0.02916 -2.94008 D3 -2.34138 0.00530 0.00000 0.04837 0.04725 -2.29413 D4 0.41218 -0.00967 0.00000 0.00079 0.00472 0.41689 D5 -1.07408 0.00019 0.00000 -0.01899 -0.01753 -1.09161 D6 1.54566 0.01064 0.00000 -0.03268 -0.03210 1.51355 D7 1.83057 0.00455 0.00000 -0.05550 -0.05379 1.77677 D8 -1.83288 0.01500 0.00000 -0.06919 -0.06837 -1.90125 D9 2.58183 -0.00264 0.00000 -0.03560 -0.03584 2.54600 D10 -1.60724 -0.00782 0.00000 -0.06065 -0.06079 -1.66803 D11 -0.32869 -0.00292 0.00000 0.00246 0.00259 -0.32610 D12 1.76541 -0.00810 0.00000 -0.02260 -0.02236 1.74305 D13 0.26888 0.00033 0.00000 -0.01803 -0.01735 0.25152 D14 -2.57409 -0.00107 0.00000 -0.00187 -0.00167 -2.57576 D15 -1.80520 -0.02489 0.00000 -0.12285 -0.12176 -1.92696 D16 1.63502 -0.02629 0.00000 -0.10669 -0.10608 1.52894 D17 -1.09841 -0.01858 0.00000 0.04491 0.03893 -1.05948 D18 0.81201 -0.00891 0.00000 -0.06720 -0.06288 0.74913 D19 1.74704 0.00798 0.00000 -0.07545 -0.07078 1.67626 D20 1.03018 -0.00078 0.00000 0.15332 0.14533 1.17551 D21 2.94059 0.00890 0.00000 0.04121 0.04353 2.98411 D22 -2.40757 0.02578 0.00000 0.03296 0.03562 -2.37194 D23 -0.62121 -0.00285 0.00000 0.01983 0.01980 -0.60141 D24 2.37545 0.00217 0.00000 0.00907 0.00881 2.38426 D25 2.23890 -0.00146 0.00000 0.00527 0.00572 2.24462 D26 -1.04762 0.00356 0.00000 -0.00550 -0.00527 -1.05289 D27 0.06450 0.00159 0.00000 -0.01233 -0.01276 0.05175 D28 2.75685 0.00721 0.00000 -0.00293 -0.00294 2.75392 D29 -2.91729 -0.00403 0.00000 -0.00135 -0.00160 -2.91889 D30 -0.22495 0.00159 0.00000 0.00805 0.00823 -0.21672 D31 0.75167 -0.00119 0.00000 0.01391 0.01422 0.76588 D32 -1.92626 -0.01071 0.00000 0.02636 0.02719 -1.89907 D33 -1.98185 -0.00626 0.00000 0.00646 0.00633 -1.97551 D34 1.62341 -0.01577 0.00000 0.01891 0.01930 1.64272 D35 -2.80413 -0.00799 0.00000 -0.07353 -0.07451 -2.87863 D36 1.50008 -0.00736 0.00000 0.01754 0.01402 1.51409 D37 1.70190 -0.01165 0.00000 -0.32615 -0.32165 1.38024 D38 -0.34133 -0.01039 0.00000 -0.07465 -0.07562 -0.41695 D39 -2.32031 -0.00977 0.00000 0.01642 0.01290 -2.30741 D40 -2.11849 -0.01406 0.00000 -0.32727 -0.32277 -2.44126 Item Value Threshold Converged? Maximum Force 0.043476 0.000450 NO RMS Force 0.012076 0.000300 NO Maximum Displacement 0.317183 0.001800 NO RMS Displacement 0.050023 0.001200 NO Predicted change in Energy=-1.330914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726258 0.599651 -0.632772 2 6 0 0.731606 -1.087594 -0.612731 3 6 0 1.849641 -1.459638 0.038274 4 6 0 2.653024 -0.543157 0.845201 5 6 0 2.733529 0.728304 0.424192 6 6 0 1.968391 1.153005 -0.773344 7 1 0 2.372484 -2.385630 -0.235831 8 1 0 3.004178 -0.912609 1.802632 9 1 0 2.986474 1.554060 1.088784 10 1 0 2.500441 1.367192 -1.679593 11 16 0 -1.109146 -0.272739 0.743652 12 8 0 -2.487682 -0.442214 1.108927 13 8 0 -0.174120 -0.225239 1.844622 14 6 0 -0.754481 -1.143097 -0.752509 15 1 0 -1.060805 -0.303071 -1.597403 16 1 0 -0.755918 -1.281074 -1.896487 17 6 0 -0.593584 1.160946 -0.198674 18 1 0 -0.439319 2.105432 0.351134 19 1 0 -1.317064 1.427883 -0.980407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.687373 0.000000 3 C 2.439869 1.346189 0.000000 4 C 2.683811 2.472615 1.461674 0.000000 5 C 2.272194 2.894891 2.391084 1.341769 0.000000 6 C 1.367061 2.564316 2.738380 2.442412 1.483206 7 H 3.432131 2.125895 1.098162 2.154539 3.203525 8 H 3.661563 3.321021 2.178338 1.084655 2.160079 9 H 2.997204 3.867547 3.387969 2.137485 1.089741 10 H 2.198336 3.208262 3.371287 3.169748 2.210977 11 S 2.454448 2.427372 3.265074 3.773243 3.983754 12 O 3.801106 3.707350 4.581901 5.148456 5.394444 13 O 2.761993 2.757278 2.980309 3.015403 3.373617 14 C 2.289998 1.493678 2.739888 3.810996 4.129525 15 H 2.222389 2.190387 3.533240 4.451571 4.421261 16 H 2.707572 1.974384 3.250249 4.436469 4.647514 17 C 1.498491 2.642632 3.590675 3.812362 3.412451 18 H 2.143366 3.534900 4.248169 4.101428 3.459593 19 H 2.232035 3.264944 4.404941 4.793687 4.343917 6 7 8 9 10 6 C 0.000000 7 H 3.601965 0.000000 8 H 3.460530 2.593099 0.000000 9 H 2.159829 4.201517 2.567946 0.000000 10 H 1.072493 4.022996 4.192509 2.816924 0.000000 11 S 3.715543 4.188728 4.295382 4.497823 4.646570 12 O 5.093551 5.404299 5.555450 5.826826 5.994261 13 O 3.652897 3.934560 3.252049 3.704936 4.702043 14 C 3.561818 3.404226 4.550757 4.965859 4.213734 15 H 3.460528 4.240095 5.334404 5.200481 3.934337 16 H 3.822047 3.710083 5.287492 5.563751 4.202883 17 C 2.625647 4.623542 4.609636 3.824774 3.436371 18 H 2.822877 5.331079 4.803446 3.547421 3.648429 19 H 3.303429 5.358175 5.647684 4.776809 3.881480 11 12 13 14 15 11 S 0.000000 12 O 1.436144 0.000000 13 O 1.445221 2.437395 0.000000 14 C 1.766864 2.638213 2.815025 0.000000 15 H 2.341751 3.062607 3.555250 1.230173 0.000000 16 H 2.848130 3.568643 3.930544 1.152270 1.067192 17 C 1.791434 2.804916 2.504499 2.375128 2.078000 18 H 2.501687 3.355674 2.780803 3.445329 3.159735 19 H 2.430581 3.038573 3.466975 2.641661 1.855412 16 17 18 19 16 H 0.000000 17 C 2.978655 0.000000 18 H 4.076819 1.103694 0.000000 19 H 2.914196 1.098082 1.732775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645046 1.039529 -0.177256 2 6 0 0.492320 -0.252443 -1.251830 3 6 0 1.461374 -1.131396 -0.934655 4 6 0 2.215696 -1.079980 0.316284 5 6 0 2.474757 0.135642 0.821748 6 6 0 1.939747 1.340535 0.142118 7 1 0 1.932053 -1.747194 -1.712611 8 1 0 2.384166 -2.022533 0.825882 9 1 0 2.700162 0.299841 1.875203 10 1 0 2.618835 1.985986 -0.379871 11 16 0 -1.447974 -0.184141 0.205129 12 8 0 -2.875324 -0.313332 0.297269 13 8 0 -0.687887 -0.998622 1.125755 14 6 0 -0.954854 0.041315 -1.476480 15 1 0 -1.052804 1.261948 -1.593888 16 1 0 -0.797733 0.658820 -2.436547 17 6 0 -0.667693 1.410841 0.442678 18 1 0 -0.511350 1.753870 1.479996 19 1 0 -1.238415 2.226897 -0.020048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1302575 0.8861548 0.8564464 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 353.0581839024 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006154 -0.003574 -0.000622 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.222832587556 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0065 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 -0.001223620 -0.012952103 -0.003314836 2 6 -0.005036925 0.092115190 0.050015249 3 6 0.008594138 -0.037565831 -0.026807945 4 6 -0.006028730 -0.002690581 -0.002150761 5 6 -0.009355341 0.002049764 -0.001755094 6 6 0.003461120 -0.020006819 0.005156609 7 1 -0.008132195 -0.007852812 0.011706293 8 1 0.004146671 -0.001434345 -0.001884907 9 1 0.015038017 0.000685742 -0.006996910 10 1 -0.005344468 0.030028122 0.004523742 11 16 -0.021344974 -0.012393261 0.010584223 12 8 -0.004823924 0.007415332 -0.006350460 13 8 -0.000561892 -0.014926943 0.004196095 14 6 0.060008761 0.003094398 -0.015455574 15 1 -0.010601087 0.004104111 -0.001451548 16 1 -0.028207475 -0.050351461 -0.004147499 17 6 0.007713065 0.015707283 -0.016517003 18 1 0.000532063 -0.000305353 0.002657075 19 1 0.001166796 0.005279567 -0.002006749 ------------------------------------------------------------------- Cartesian Forces: Max 0.092115190 RMS 0.020741130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040078357 RMS 0.011882556 Search for a saddle point. Step number 87 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02315 -0.01623 0.01168 0.01337 0.01610 Eigenvalues --- 0.01969 0.02159 0.02709 0.03199 0.03364 Eigenvalues --- 0.03441 0.04922 0.05630 0.07287 0.07651 Eigenvalues --- 0.09016 0.09383 0.10005 0.10156 0.10824 Eigenvalues --- 0.11045 0.12309 0.14326 0.14434 0.14960 Eigenvalues --- 0.16181 0.16873 0.19149 0.22048 0.25220 Eigenvalues --- 0.26154 0.26307 0.26395 0.26767 0.27325 Eigenvalues --- 0.27611 0.27995 0.29171 0.36754 0.37119 Eigenvalues --- 0.41204 0.47277 0.48611 0.50024 0.51243 Eigenvalues --- 0.51739 0.52356 0.67984 0.70824 1.05596 Eigenvalues --- 6.46892 Eigenvectors required to have negative eigenvalues: D37 D40 A24 D15 A26 1 0.56067 0.54611 -0.25255 0.18863 0.18368 D20 R1 D8 A25 A6 1 -0.17031 0.16728 0.14304 0.13220 0.12917 RFO step: Lambda0=1.616439726D-02 Lambda=-7.67911410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.06290575 RMS(Int)= 0.01256075 Iteration 2 RMS(Cart)= 0.01425032 RMS(Int)= 0.00254030 Iteration 3 RMS(Cart)= 0.00062293 RMS(Int)= 0.00248460 Iteration 4 RMS(Cart)= 0.00000745 RMS(Int)= 0.00248460 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00248460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18867 0.02007 0.00000 -0.00670 -0.00672 3.18196 R2 2.58337 0.00251 0.00000 0.00208 0.00208 2.58545 R3 2.83174 -0.00514 0.00000 -0.00149 -0.00149 2.83025 R4 2.54393 0.00520 0.00000 0.00530 0.00542 2.54935 R5 2.82264 0.00903 0.00000 0.01142 0.01142 2.83407 R6 2.76216 -0.00541 0.00000 -0.01801 -0.01786 2.74430 R7 2.07523 -0.00017 0.00000 0.00430 0.00430 2.07952 R8 2.53558 0.00260 0.00000 0.00932 0.00927 2.54484 R9 2.04970 0.00017 0.00000 0.00025 0.00025 2.04995 R10 2.80285 -0.00325 0.00000 -0.02167 -0.02186 2.78099 R11 2.05931 -0.00026 0.00000 -0.00155 -0.00155 2.05776 R12 2.02672 -0.00048 0.00000 0.00004 0.00004 2.02676 R13 2.71392 0.00214 0.00000 0.00038 0.00038 2.71429 R14 2.73107 0.00234 0.00000 -0.00201 -0.00201 2.72906 R15 3.33889 0.00270 0.00000 0.00594 0.00594 3.34483 R16 2.32469 0.00644 0.00000 -0.05431 -0.05431 2.27038 R17 2.17748 0.01018 0.00000 -0.00057 -0.00057 2.17690 R18 2.08568 0.00114 0.00000 -0.00135 -0.00135 2.08433 R19 2.07508 0.00194 0.00000 0.00058 0.00058 2.07566 A1 1.98568 0.00141 0.00000 0.04215 0.04187 2.02756 A2 1.95400 0.03171 0.00000 0.01442 0.01458 1.96858 A3 2.31646 -0.03351 0.00000 -0.05634 -0.05615 2.26031 A4 1.85951 -0.01087 0.00000 -0.03150 -0.03205 1.82746 A5 1.60369 0.04008 0.00000 0.02393 0.02394 1.62764 A6 2.60858 -0.02933 0.00000 0.02845 0.02847 2.63705 A7 2.15336 0.01003 0.00000 0.03546 0.03508 2.18844 A8 2.10337 -0.00363 0.00000 -0.01726 -0.01755 2.08582 A9 1.98757 -0.00607 0.00000 -0.00730 -0.00747 1.98011 A10 2.04195 0.00008 0.00000 0.00576 0.00558 2.04753 A11 2.03944 0.00037 0.00000 0.00206 0.00200 2.04144 A12 2.18991 0.00025 0.00000 -0.00401 -0.00409 2.18581 A13 2.08716 0.00002 0.00000 -0.00623 -0.00670 2.08046 A14 2.14197 0.00049 0.00000 -0.00085 -0.00073 2.14124 A15 1.97705 0.00125 0.00000 0.01449 0.01466 1.99171 A16 1.84398 0.00381 0.00000 0.02973 0.02807 1.87205 A17 2.23760 0.00094 0.00000 -0.00116 -0.00281 2.23480 A18 2.07546 -0.00036 0.00000 0.01781 0.01647 2.09193 A19 2.01656 0.00595 0.00000 0.01588 0.01573 2.03229 A20 1.92829 0.00044 0.00000 0.00507 0.00496 1.93324 A21 2.13106 -0.01139 0.00000 -0.03635 -0.03646 2.09459 A22 1.67314 0.01437 0.00000 -0.03268 -0.02002 1.65312 A23 1.86152 0.00414 0.00000 0.03519 0.03219 1.89370 A24 1.66955 -0.01363 0.00000 -0.11775 -0.10316 1.56639 A25 1.76728 0.00605 0.00000 0.07145 0.07303 1.84031 A26 2.68926 0.02160 0.00000 0.19617 0.18921 2.87847 A27 0.92678 0.01629 0.00000 0.10810 0.11204 1.03882 A28 1.91957 -0.00071 0.00000 0.00469 0.00468 1.92425 A29 2.05458 -0.00149 0.00000 0.00856 0.00855 2.06313 A30 1.81182 -0.00044 0.00000 -0.00713 -0.00715 1.80467 D1 0.63207 -0.00293 0.00000 -0.04161 -0.04094 0.59113 D2 -2.94008 -0.01670 0.00000 -0.00956 -0.00940 -2.94948 D3 -2.29413 0.00350 0.00000 -0.03412 -0.03383 -2.32796 D4 0.41689 -0.01026 0.00000 -0.00207 -0.00229 0.41461 D5 -1.09161 0.00302 0.00000 0.05307 0.05369 -1.03792 D6 1.51355 0.01163 0.00000 0.15100 0.15102 1.66458 D7 1.77677 0.00703 0.00000 0.05969 0.06008 1.83685 D8 -1.90125 0.01564 0.00000 0.15762 0.15741 -1.74384 D9 2.54600 -0.00229 0.00000 0.00570 0.00562 2.55162 D10 -1.66803 -0.00449 0.00000 0.00594 0.00588 -1.66215 D11 -0.32610 -0.00288 0.00000 -0.00435 -0.00429 -0.33039 D12 1.74305 -0.00509 0.00000 -0.00411 -0.00403 1.73903 D13 0.25152 0.00099 0.00000 0.00517 0.00519 0.25672 D14 -2.57576 0.00080 0.00000 -0.03619 -0.03615 -2.61191 D15 -1.92696 -0.02930 0.00000 -0.02695 -0.02660 -1.95356 D16 1.52894 -0.02949 0.00000 -0.06831 -0.06794 1.46100 D17 -1.05948 -0.02200 0.00000 -0.03431 -0.03934 -1.09882 D18 0.74913 -0.01007 0.00000 0.03675 0.03735 0.78648 D19 1.67626 0.00251 0.00000 0.11128 0.11490 1.79115 D20 1.17551 -0.00090 0.00000 -0.01873 -0.02322 1.15229 D21 2.98411 0.01103 0.00000 0.05233 0.05347 3.03759 D22 -2.37194 0.02360 0.00000 0.12686 0.13102 -2.24092 D23 -0.60141 -0.00164 0.00000 0.00775 0.00769 -0.59372 D24 2.38426 0.00291 0.00000 0.03216 0.03206 2.41632 D25 2.24462 -0.00129 0.00000 0.04437 0.04463 2.28926 D26 -1.05289 0.00326 0.00000 0.06878 0.06900 -0.98389 D27 0.05175 0.00131 0.00000 0.01044 0.01037 0.06212 D28 2.75392 0.00638 0.00000 0.03399 0.03384 2.78776 D29 -2.91889 -0.00369 0.00000 -0.01704 -0.01695 -2.93584 D30 -0.21672 0.00138 0.00000 0.00651 0.00652 -0.21020 D31 0.76588 -0.00314 0.00000 -0.06034 -0.05993 0.70595 D32 -1.89907 -0.01111 0.00000 -0.13983 -0.14023 -2.03931 D33 -1.97551 -0.00761 0.00000 -0.07867 -0.07832 -2.05383 D34 1.64272 -0.01558 0.00000 -0.15816 -0.15861 1.48410 D35 -2.87863 0.00277 0.00000 -0.03847 -0.03935 -2.91798 D36 1.51409 -0.00606 0.00000 -0.07934 -0.08059 1.43351 D37 1.38024 -0.02026 0.00000 0.11860 0.12065 1.50089 D38 -0.41695 -0.00142 0.00000 -0.05215 -0.05298 -0.46992 D39 -2.30741 -0.01025 0.00000 -0.09302 -0.09422 -2.40162 D40 -2.44126 -0.02445 0.00000 0.10492 0.10702 -2.33424 Item Value Threshold Converged? Maximum Force 0.040078 0.000450 NO RMS Force 0.011883 0.000300 NO Maximum Displacement 0.285354 0.001800 NO RMS Displacement 0.073131 0.001200 NO Predicted change in Energy=-2.747648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728899 0.600689 -0.629949 2 6 0 0.692010 -1.082311 -0.592615 3 6 0 1.824130 -1.435497 0.050437 4 6 0 2.661786 -0.542004 0.830792 5 6 0 2.760022 0.734647 0.413608 6 6 0 1.965519 1.174761 -0.744311 7 1 0 2.313690 -2.389176 -0.198135 8 1 0 3.052447 -0.926367 1.766962 9 1 0 3.078462 1.544374 1.068351 10 1 0 2.460163 1.506811 -1.636137 11 16 0 -1.141500 -0.304350 0.768143 12 8 0 -2.530398 -0.426177 1.113402 13 8 0 -0.198796 -0.376242 1.859805 14 6 0 -0.797870 -1.138491 -0.754699 15 1 0 -1.116509 -0.368516 -1.620177 16 1 0 -0.661563 -1.417307 -1.864073 17 6 0 -0.574974 1.218629 -0.228479 18 1 0 -0.399349 2.167708 0.305350 19 1 0 -1.282263 1.499230 -1.020607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.683818 0.000000 3 C 2.410085 1.349056 0.000000 4 C 2.678725 2.489586 1.452223 0.000000 5 C 2.287448 2.930955 2.391090 1.346674 0.000000 6 C 1.368162 2.595999 2.732227 2.431670 1.471636 7 H 3.411351 2.119754 1.100436 2.142872 3.214297 8 H 3.670961 3.341195 2.171275 1.084788 2.162417 9 H 3.048805 3.918346 3.389562 2.140801 1.088922 10 H 2.197896 3.304370 3.450543 3.213104 2.210794 11 S 2.504426 2.412187 3.254160 3.811219 4.053034 12 O 3.836240 3.704715 4.594620 5.201159 5.461297 13 O 2.830881 2.703042 2.913429 3.044549 3.475653 14 C 2.317614 1.499723 2.758866 3.852117 4.187145 15 H 2.307692 2.199120 3.546373 4.506980 4.514504 16 H 2.743858 1.887058 3.137571 4.367276 4.639610 17 C 1.497702 2.651823 3.588576 3.833862 3.430555 18 H 2.145525 3.544013 4.241689 4.121793 3.470880 19 H 2.237133 3.278001 4.405615 4.811428 4.356791 6 7 8 9 10 6 C 0.000000 7 H 3.622316 0.000000 8 H 3.450021 2.558745 0.000000 9 H 2.158935 4.202580 2.567741 0.000000 10 H 1.072513 4.155481 4.225191 2.774520 0.000000 11 S 3.758837 4.149522 4.355885 4.616924 4.693916 12 O 5.121266 5.388755 5.643180 5.945116 6.016818 13 O 3.724418 3.820943 3.298763 3.880153 4.778866 14 C 3.603826 3.399380 4.607463 5.054427 4.288279 15 H 3.556367 4.227474 5.400380 5.337145 4.038526 16 H 3.856714 3.545703 5.217213 5.599862 4.283409 17 C 2.592703 4.621856 4.662721 3.890433 3.358065 18 H 2.771342 5.327220 4.860505 3.614677 3.518944 19 H 3.275623 5.359761 5.695944 4.835463 3.792715 11 12 13 14 15 11 S 0.000000 12 O 1.436343 0.000000 13 O 1.444156 2.448669 0.000000 14 C 1.770006 2.645532 2.788467 0.000000 15 H 2.389313 3.078126 3.598963 1.201434 0.000000 16 H 2.897858 3.652430 3.894258 1.151968 1.168942 17 C 1.906220 2.886124 2.654440 2.425408 2.179246 18 H 2.622220 3.452905 2.988015 3.494778 3.264109 19 H 2.544080 3.133532 3.603897 2.694980 1.968613 16 17 18 19 16 H 0.000000 17 C 3.103357 0.000000 18 H 4.198510 1.102982 0.000000 19 H 3.098854 1.098391 1.727588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675638 1.029878 -0.217478 2 6 0 0.450435 -0.298332 -1.227621 3 6 0 1.427360 -1.161724 -0.881034 4 6 0 2.230057 -1.082779 0.326607 5 6 0 2.528549 0.145533 0.791022 6 6 0 1.970453 1.325375 0.111159 7 1 0 1.841973 -1.843649 -1.638685 8 1 0 2.430869 -2.013988 0.845538 9 1 0 2.830909 0.327230 1.821224 10 1 0 2.627109 2.031124 -0.358952 11 16 0 -1.471515 -0.180841 0.225290 12 8 0 -2.901502 -0.235040 0.348903 13 8 0 -0.717703 -1.060248 1.087843 14 6 0 -0.995121 0.021115 -1.467395 15 1 0 -1.093824 1.197745 -1.689303 16 1 0 -0.724285 0.445027 -2.503724 17 6 0 -0.598701 1.503635 0.410792 18 1 0 -0.403254 1.892047 1.424451 19 1 0 -1.143638 2.324030 -0.075476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1062750 0.8765223 0.8339965 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 351.3456273814 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.011976 -0.004395 0.006762 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.203098046643 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 1.0059 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 -0.010210073 -0.014992992 -0.002102634 2 6 0.005845022 0.109584830 0.045816551 3 6 0.004072095 -0.046762459 -0.026668314 4 6 -0.004385485 0.001757818 -0.001774122 5 6 -0.008632808 0.000344509 0.000395567 6 6 0.003458951 -0.019154522 0.002990159 7 1 -0.007561227 -0.007102135 0.011488226 8 1 0.003894112 -0.001276353 -0.001960082 9 1 0.014644259 0.000186672 -0.007399965 10 1 -0.006450203 0.027169456 0.006783701 11 16 -0.015228419 0.008216022 -0.017494522 12 8 -0.000273320 0.008912927 -0.005113236 13 8 -0.004589862 -0.006649852 -0.002195441 14 6 0.061529970 0.006025752 -0.018166001 15 1 -0.007644017 -0.001131859 0.004911247 16 1 -0.033705266 -0.044132822 0.003788214 17 6 0.005181473 -0.015149064 0.000789637 18 1 -0.001432443 -0.004893905 0.003360969 19 1 0.001487242 -0.000952024 0.002550047 ------------------------------------------------------------------- Cartesian Forces: Max 0.109584830 RMS 0.022025812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036184555 RMS 0.011563171 Search for a saddle point. Step number 88 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05398 -0.00901 0.01184 0.01511 0.01749 Eigenvalues --- 0.02018 0.02298 0.02723 0.03199 0.03439 Eigenvalues --- 0.03517 0.05084 0.05762 0.07513 0.07676 Eigenvalues --- 0.09104 0.09437 0.10265 0.10329 0.10917 Eigenvalues --- 0.11354 0.12387 0.14506 0.14802 0.15445 Eigenvalues --- 0.16249 0.17128 0.19265 0.22070 0.25332 Eigenvalues --- 0.26195 0.26310 0.26414 0.26834 0.27402 Eigenvalues --- 0.27626 0.28012 0.29363 0.36869 0.37487 Eigenvalues --- 0.41291 0.47349 0.48637 0.50446 0.51400 Eigenvalues --- 0.51824 0.52386 0.67921 0.70653 1.11003 Eigenvalues --- 6.43148 Eigenvectors required to have negative eigenvalues: D37 D40 D8 D34 A24 1 -0.49678 -0.48448 -0.24720 0.20026 0.19349 D19 D32 A26 D6 D18 1 -0.17170 0.16662 -0.16544 -0.15726 -0.15210 RFO step: Lambda0=2.958516527D-03 Lambda=-6.75392702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.07245032 RMS(Int)= 0.01893788 Iteration 2 RMS(Cart)= 0.01742781 RMS(Int)= 0.00188721 Iteration 3 RMS(Cart)= 0.00030175 RMS(Int)= 0.00186919 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00186919 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18196 -0.03199 0.00000 -0.18479 -0.18575 2.99620 R2 2.58545 0.00191 0.00000 0.02289 0.02262 2.60807 R3 2.83025 -0.01142 0.00000 0.00105 0.00105 2.83129 R4 2.54935 0.00013 0.00000 0.01044 0.01069 2.56003 R5 2.83407 0.00469 0.00000 0.03260 0.03260 2.86667 R6 2.74430 -0.00066 0.00000 -0.01576 -0.01452 2.72978 R7 2.07952 0.00020 0.00000 -0.00466 -0.00466 2.07486 R8 2.54484 0.00562 0.00000 0.01310 0.01362 2.55846 R9 2.04995 0.00016 0.00000 0.00044 0.00044 2.05040 R10 2.78099 0.00135 0.00000 -0.01918 -0.01981 2.76118 R11 2.05776 -0.00003 0.00000 -0.00058 -0.00058 2.05719 R12 2.02676 -0.00020 0.00000 0.00104 0.00104 2.02779 R13 2.71429 -0.00172 0.00000 -0.00212 -0.00212 2.71217 R14 2.72906 -0.00432 0.00000 -0.00065 -0.00065 2.72841 R15 3.34483 -0.01250 0.00000 -0.01509 -0.01509 3.32973 R16 2.27038 -0.00224 0.00000 -0.01449 -0.01449 2.25589 R17 2.17690 0.00305 0.00000 -0.01096 -0.01096 2.16594 R18 2.08433 -0.00281 0.00000 -0.00001 -0.00001 2.08433 R19 2.07566 -0.00304 0.00000 -0.00354 -0.00354 2.07212 A1 2.02756 0.01222 0.00000 0.03766 0.03446 2.06202 A2 1.96858 -0.03450 0.00000 -0.00422 -0.00353 1.96505 A3 2.26031 0.02043 0.00000 -0.03935 -0.03728 2.22304 A4 1.82746 0.00912 0.00000 0.06550 0.06747 1.89493 A5 1.62764 -0.01996 0.00000 0.04766 0.05404 1.68168 A6 2.63705 0.01222 0.00000 -0.09673 -0.10032 2.53673 A7 2.18844 -0.00712 0.00000 -0.03354 -0.03560 2.15285 A8 2.08582 0.00174 0.00000 0.01274 0.01365 2.09947 A9 1.98011 0.00501 0.00000 0.01645 0.01758 1.99769 A10 2.04753 0.00291 0.00000 0.01066 0.01030 2.05783 A11 2.04144 -0.00057 0.00000 0.00409 0.00417 2.04561 A12 2.18581 -0.00280 0.00000 -0.01399 -0.01380 2.17202 A13 2.08046 0.00210 0.00000 0.01277 0.01065 2.09110 A14 2.14124 -0.00330 0.00000 -0.01465 -0.01368 2.12756 A15 1.99171 0.00046 0.00000 0.00811 0.00928 2.00099 A16 1.87205 -0.00268 0.00000 0.02728 0.02622 1.89827 A17 2.23480 -0.00094 0.00000 -0.01770 -0.01733 2.21746 A18 2.09193 0.00454 0.00000 0.00402 0.00334 2.09527 A19 2.03229 0.00226 0.00000 0.00937 0.00937 2.04165 A20 1.93324 0.00312 0.00000 0.00178 0.00178 1.93502 A21 2.09459 -0.00452 0.00000 -0.01386 -0.01386 2.08073 A22 1.65312 -0.00428 0.00000 0.02430 0.01987 1.67299 A23 1.89370 0.00302 0.00000 -0.00884 -0.00812 1.88558 A24 1.56639 0.00622 0.00000 0.02874 0.02440 1.59079 A25 1.84031 -0.01937 0.00000 -0.08768 -0.08560 1.75472 A26 2.87847 -0.00384 0.00000 0.03557 0.03075 2.90922 A27 1.03882 0.01542 0.00000 0.11781 0.12087 1.15969 A28 1.92425 0.00302 0.00000 0.00684 0.00684 1.93109 A29 2.06313 0.00152 0.00000 -0.00355 -0.00355 2.05958 A30 1.80467 0.00095 0.00000 0.00096 0.00096 1.80563 D1 0.59113 0.00080 0.00000 -0.02306 -0.02565 0.56548 D2 -2.94948 0.00738 0.00000 -0.05870 -0.05285 -3.00233 D3 -2.32796 0.00555 0.00000 0.00695 0.00501 -2.32295 D4 0.41461 0.01213 0.00000 -0.02869 -0.02218 0.39243 D5 -1.03792 0.01180 0.00000 0.09717 0.10099 -0.93693 D6 1.66458 0.01517 0.00000 0.13390 0.13511 1.79969 D7 1.83685 -0.00251 0.00000 0.06930 0.07256 1.90941 D8 -1.74384 0.00086 0.00000 0.10602 0.10669 -1.63715 D9 2.55162 -0.00905 0.00000 -0.04282 -0.04298 2.50864 D10 -1.66215 -0.00424 0.00000 -0.03851 -0.03867 -1.70082 D11 -0.33039 -0.00059 0.00000 -0.02112 -0.02096 -0.35135 D12 1.73903 0.00422 0.00000 -0.01681 -0.01665 1.72237 D13 0.25672 -0.01021 0.00000 -0.06514 -0.06457 0.19214 D14 -2.61191 -0.00932 0.00000 -0.04786 -0.04829 -2.66020 D15 -1.95356 0.00008 0.00000 -0.19066 -0.18838 -2.14194 D16 1.46100 0.00097 0.00000 -0.17338 -0.17210 1.28890 D17 -1.09882 0.03618 0.00000 0.05253 0.05383 -1.04499 D18 0.78648 0.01438 0.00000 -0.03404 -0.03194 0.75453 D19 1.79115 0.03281 0.00000 0.10621 0.10750 1.89866 D20 1.15229 0.03109 0.00000 0.18579 0.18397 1.33626 D21 3.03759 0.00929 0.00000 0.09922 0.09819 3.13578 D22 -2.24092 0.02772 0.00000 0.23948 0.23764 -2.00328 D23 -0.59372 0.01313 0.00000 0.07695 0.07654 -0.51718 D24 2.41632 0.00934 0.00000 0.08170 0.08086 2.49718 D25 2.28926 0.01197 0.00000 0.06064 0.06117 2.35042 D26 -0.98389 0.00818 0.00000 0.06538 0.06549 -0.91840 D27 0.06212 0.00121 0.00000 0.02434 0.02315 0.08527 D28 2.78776 -0.00075 0.00000 0.04417 0.04358 2.83134 D29 -2.93584 0.00510 0.00000 0.01742 0.01679 -2.91905 D30 -0.21020 0.00314 0.00000 0.03726 0.03723 -0.17297 D31 0.70595 -0.01656 0.00000 -0.10791 -0.10789 0.59806 D32 -2.03931 -0.01816 0.00000 -0.13387 -0.13244 -2.17175 D33 -2.05383 -0.01385 0.00000 -0.12071 -0.12156 -2.17539 D34 1.48410 -0.01545 0.00000 -0.14667 -0.14611 1.33799 D35 -2.91798 -0.00753 0.00000 -0.08241 -0.08239 -3.00037 D36 1.43351 -0.00560 0.00000 -0.06414 -0.06378 1.36973 D37 1.50089 -0.01125 0.00000 -0.33607 -0.33645 1.16444 D38 -0.46992 -0.00520 0.00000 -0.08163 -0.08161 -0.55154 D39 -2.40162 -0.00326 0.00000 -0.06337 -0.06300 -2.46463 D40 -2.33424 -0.00892 0.00000 -0.33530 -0.33568 -2.66991 Item Value Threshold Converged? Maximum Force 0.036185 0.000450 NO RMS Force 0.011563 0.000300 NO Maximum Displacement 0.303894 0.001800 NO RMS Displacement 0.078380 0.001200 NO Predicted change in Energy=-5.237878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739599 0.579519 -0.629529 2 6 0 0.720980 -1.005531 -0.595557 3 6 0 1.828949 -1.436210 0.054183 4 6 0 2.703686 -0.560393 0.798812 5 6 0 2.805578 0.727411 0.393630 6 6 0 1.962956 1.214931 -0.695993 7 1 0 2.259446 -2.419455 -0.176976 8 1 0 3.136434 -0.952090 1.713459 9 1 0 3.202363 1.505313 1.043641 10 1 0 2.410295 1.667625 -1.559947 11 16 0 -1.191370 -0.267899 0.727354 12 8 0 -2.593627 -0.373362 1.014420 13 8 0 -0.287642 -0.307489 1.852653 14 6 0 -0.781629 -1.158815 -0.736576 15 1 0 -1.154770 -0.391030 -1.571050 16 1 0 -0.664187 -1.552521 -1.806578 17 6 0 -0.576466 1.179055 -0.238000 18 1 0 -0.424891 2.107625 0.337626 19 1 0 -1.261797 1.483727 -1.037904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585523 0.000000 3 C 2.391089 1.354711 0.000000 4 C 2.682759 2.464455 1.444540 0.000000 5 C 2.310193 2.885676 2.397975 1.353880 0.000000 6 C 1.380133 2.546182 2.758491 2.436165 1.461152 7 H 3.392430 2.131025 1.097968 2.146072 3.244475 8 H 3.685137 3.341980 2.167276 1.085024 2.161512 9 H 3.117980 3.892117 3.393796 2.139103 1.088616 10 H 2.200199 3.305994 3.546431 3.257896 2.203796 11 S 2.507567 2.439524 3.307633 3.906677 4.132506 12 O 3.836789 3.738755 4.648751 5.304997 5.545133 13 O 2.828999 2.738305 2.998077 3.181601 3.573202 14 C 2.312445 1.516977 2.741782 3.855250 4.207525 15 H 2.327458 2.201735 3.554766 4.531292 4.560178 16 H 2.810988 1.919494 3.113147 4.372064 4.698752 17 C 1.498255 2.565859 3.565250 3.854874 3.470037 18 H 2.150938 3.446098 4.209383 4.137512 3.513411 19 H 2.233820 3.213018 4.389920 4.824625 4.377767 6 7 8 9 10 6 C 0.000000 7 H 3.683212 0.000000 8 H 3.446518 2.548728 0.000000 9 H 2.155638 4.216966 2.547908 0.000000 10 H 1.073061 4.317359 4.255040 2.726240 0.000000 11 S 3.764900 4.165950 4.491148 4.748601 4.685082 12 O 5.119633 5.399837 5.801482 6.092929 5.986003 13 O 3.725392 3.881682 3.487002 4.015083 4.777633 14 C 3.628921 3.339237 4.625649 5.112627 4.342244 15 H 3.614561 4.208898 5.432975 5.423775 4.116779 16 H 3.974176 3.457572 5.214969 5.694235 4.458991 17 C 2.580641 4.582074 4.704849 4.003574 3.302573 18 H 2.750833 5.288189 4.892628 3.744091 3.439864 19 H 3.253949 5.326836 5.731286 4.925650 3.713571 11 12 13 14 15 11 S 0.000000 12 O 1.435219 0.000000 13 O 1.443811 2.454495 0.000000 14 C 1.762019 2.639367 2.769998 0.000000 15 H 2.301990 2.958932 3.532794 1.193765 0.000000 16 H 2.889462 3.615410 3.883538 1.146168 1.282657 17 C 1.844910 2.836810 2.581484 2.399231 2.139304 18 H 2.526360 3.364040 2.854281 3.456994 3.227854 19 H 2.487828 3.071577 3.537337 2.702663 1.952028 16 17 18 19 16 H 0.000000 17 C 3.151133 0.000000 18 H 4.248711 1.102979 0.000000 19 H 3.188542 1.096517 1.726772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670213 0.968905 -0.341947 2 6 0 0.495020 -0.386861 -1.145121 3 6 0 1.459183 -1.251515 -0.747621 4 6 0 2.306084 -1.023659 0.400218 5 6 0 2.584689 0.257532 0.737741 6 6 0 1.946749 1.354643 0.013624 7 1 0 1.820352 -2.030865 -1.431510 8 1 0 2.572471 -1.888035 0.999525 9 1 0 2.963493 0.523485 1.723063 10 1 0 2.547428 2.111015 -0.453867 11 16 0 -1.497838 -0.147815 0.241476 12 8 0 -2.929526 -0.170612 0.339467 13 8 0 -0.761389 -0.893402 1.234620 14 6 0 -0.982765 -0.216223 -1.442190 15 1 0 -1.164996 0.916386 -1.772439 16 1 0 -0.761103 -0.020692 -2.549590 17 6 0 -0.622765 1.476214 0.219846 18 1 0 -0.461346 1.944912 1.205153 19 1 0 -1.162033 2.246723 -0.343941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1664159 0.8564372 0.8193613 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 351.2806090631 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998239 0.059184 0.000665 -0.003945 Ang= 6.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.155647164202 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0045 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 -0.000556409 -0.012312286 -0.003388164 2 6 -0.007263934 0.096310211 0.041380861 3 6 0.009846558 -0.039765309 -0.024220872 4 6 -0.004646252 -0.000267240 -0.001940928 5 6 -0.009988857 0.004320411 0.000544431 6 6 0.003954676 -0.023141080 0.003356935 7 1 -0.008810499 -0.006724466 0.012411841 8 1 0.004874901 -0.001413298 -0.002477948 9 1 0.014225699 0.000195773 -0.007981766 10 1 -0.007879577 0.025599346 0.009025974 11 16 -0.008184768 -0.007739926 -0.002500578 12 8 -0.003461384 0.008601443 -0.005025059 13 8 -0.004226656 -0.008622334 0.002110034 14 6 0.056865578 0.011393260 -0.038023557 15 1 -0.003297038 -0.010394914 0.001257221 16 1 -0.033008960 -0.040167479 0.017314430 17 6 -0.000095409 0.003953308 -0.002586581 18 1 0.000538102 -0.001097841 0.001734909 19 1 0.001114227 0.001272421 -0.000991185 ------------------------------------------------------------------- Cartesian Forces: Max 0.096310211 RMS 0.020456953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021850539 RMS 0.006969815 Search for a saddle point. Step number 89 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04975 -0.00615 0.01237 0.01528 0.01974 Eigenvalues --- 0.02022 0.02288 0.02786 0.03197 0.03467 Eigenvalues --- 0.03525 0.05249 0.06360 0.07580 0.07783 Eigenvalues --- 0.09095 0.09480 0.10317 0.10444 0.10895 Eigenvalues --- 0.11580 0.12459 0.14710 0.15147 0.15621 Eigenvalues --- 0.16335 0.17597 0.19491 0.22106 0.25423 Eigenvalues --- 0.26197 0.26319 0.26432 0.26890 0.27427 Eigenvalues --- 0.27680 0.28054 0.29435 0.36939 0.37585 Eigenvalues --- 0.41402 0.47434 0.48639 0.50936 0.51680 Eigenvalues --- 0.51986 0.52474 0.67975 0.70582 1.12941 Eigenvalues --- 6.64876 Eigenvectors required to have negative eigenvalues: D37 D40 D8 D34 A24 1 0.47274 0.46326 0.26081 -0.21738 -0.21009 D32 A26 D6 D7 D19 1 -0.18416 0.18272 0.16602 0.16163 0.15874 RFO step: Lambda0=1.297697412D-03 Lambda=-6.22149076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.06608620 RMS(Int)= 0.01148158 Iteration 2 RMS(Cart)= 0.01783324 RMS(Int)= 0.00261157 Iteration 3 RMS(Cart)= 0.00025938 RMS(Int)= 0.00260840 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00260840 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00260840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99620 -0.00494 0.00000 -0.16568 -0.16673 2.82948 R2 2.60807 -0.00079 0.00000 0.01248 0.01259 2.62066 R3 2.83129 -0.00020 0.00000 0.01572 0.01572 2.84701 R4 2.56003 0.00731 0.00000 0.03566 0.03573 2.59577 R5 2.86667 0.00241 0.00000 0.01292 0.01292 2.87959 R6 2.72978 -0.00173 0.00000 -0.01785 -0.01654 2.71324 R7 2.07486 -0.00005 0.00000 -0.00697 -0.00697 2.06789 R8 2.55846 0.00494 0.00000 0.02593 0.02632 2.58478 R9 2.05040 0.00037 0.00000 0.00082 0.00082 2.05122 R10 2.76118 -0.00156 0.00000 -0.02714 -0.02790 2.73328 R11 2.05719 0.00056 0.00000 0.00062 0.00062 2.05781 R12 2.02779 0.00025 0.00000 0.00386 0.00386 2.03165 R13 2.71217 0.00174 0.00000 0.00282 0.00282 2.71499 R14 2.72841 -0.00076 0.00000 0.00126 0.00126 2.72967 R15 3.32973 -0.00473 0.00000 0.02837 0.02837 3.35810 R16 2.25589 -0.00653 0.00000 -0.02500 -0.02500 2.23089 R17 2.16594 -0.00575 0.00000 -0.04264 -0.04264 2.12330 R18 2.08433 0.00006 0.00000 0.00028 0.00028 2.08461 R19 2.07212 0.00038 0.00000 -0.00053 -0.00053 2.07158 A1 2.06202 0.00258 0.00000 0.02451 0.02086 2.08288 A2 1.96505 0.00386 0.00000 0.00389 0.00408 1.96913 A3 2.22304 -0.00750 0.00000 -0.03824 -0.03555 2.18749 A4 1.89493 0.00140 0.00000 0.06263 0.06551 1.96045 A5 1.68168 0.01311 0.00000 0.10153 0.10900 1.79068 A6 2.53673 -0.01484 0.00000 -0.13217 -0.13803 2.39869 A7 2.15285 -0.00104 0.00000 -0.03642 -0.03869 2.11416 A8 2.09947 -0.00023 0.00000 0.00707 0.00803 2.10751 A9 1.99769 0.00086 0.00000 0.02479 0.02639 2.02408 A10 2.05783 0.00087 0.00000 0.01055 0.01073 2.06856 A11 2.04561 0.00069 0.00000 0.00840 0.00817 2.05378 A12 2.17202 -0.00140 0.00000 -0.01918 -0.01925 2.15277 A13 2.09110 0.00038 0.00000 0.00192 0.00015 2.09125 A14 2.12756 -0.00064 0.00000 -0.00876 -0.00804 2.11952 A15 2.00099 0.00084 0.00000 0.01576 0.01681 2.01780 A16 1.89827 0.00316 0.00000 0.03309 0.03342 1.93169 A17 2.21746 -0.00193 0.00000 -0.02330 -0.02383 2.19363 A18 2.09527 0.00114 0.00000 0.00725 0.00550 2.10077 A19 2.04165 0.00114 0.00000 0.00268 0.00264 2.04429 A20 1.93502 0.00193 0.00000 0.00199 0.00196 1.93698 A21 2.08073 -0.00306 0.00000 -0.01303 -0.01306 2.06767 A22 1.67299 -0.00964 0.00000 -0.05574 -0.05581 1.61717 A23 1.88558 0.00069 0.00000 -0.02163 -0.02275 1.86282 A24 1.59079 0.00780 0.00000 0.08980 0.09067 1.68147 A25 1.75472 -0.00224 0.00000 -0.01787 -0.01761 1.73711 A26 2.90922 0.00366 0.00000 -0.00787 -0.00979 2.89943 A27 1.15969 0.00597 0.00000 0.02008 0.02303 1.18272 A28 1.93109 -0.00047 0.00000 -0.00475 -0.00478 1.92631 A29 2.05958 -0.00160 0.00000 -0.01174 -0.01176 2.04782 A30 1.80563 0.00099 0.00000 0.00504 0.00499 1.81063 D1 0.56548 0.00012 0.00000 -0.03716 -0.04146 0.52402 D2 -3.00233 -0.00626 0.00000 -0.05951 -0.04847 -3.05080 D3 -2.32295 0.00529 0.00000 0.00590 0.00194 -2.32101 D4 0.39243 -0.00110 0.00000 -0.01644 -0.00507 0.38735 D5 -0.93693 0.00595 0.00000 0.09086 0.09570 -0.84122 D6 1.79969 0.01276 0.00000 0.14044 0.14178 1.94147 D7 1.90941 0.00211 0.00000 0.04960 0.05447 1.96388 D8 -1.63715 0.00893 0.00000 0.09919 0.10055 -1.53660 D9 2.50864 -0.00350 0.00000 -0.02554 -0.02559 2.48306 D10 -1.70082 -0.00371 0.00000 -0.03112 -0.03113 -1.73195 D11 -0.35135 0.00022 0.00000 0.01038 0.01039 -0.34096 D12 1.72237 0.00000 0.00000 0.00480 0.00485 1.72722 D13 0.19214 -0.00657 0.00000 -0.05272 -0.05111 0.14103 D14 -2.66020 -0.00499 0.00000 -0.03748 -0.03811 -2.69831 D15 -2.14194 -0.01583 0.00000 -0.21293 -0.20800 -2.34994 D16 1.28890 -0.01425 0.00000 -0.19769 -0.19500 1.09390 D17 -1.04499 0.01112 0.00000 0.03817 0.04017 -1.00482 D18 0.75453 0.00541 0.00000 -0.00478 -0.00044 0.75409 D19 1.89866 0.01436 0.00000 0.05053 0.05350 1.95215 D20 1.33626 0.01861 0.00000 0.19322 0.18902 1.52527 D21 3.13578 0.01289 0.00000 0.15027 0.14840 -2.99901 D22 -2.00328 0.02185 0.00000 0.20557 0.20234 -1.80094 D23 -0.51718 0.00667 0.00000 0.07858 0.07813 -0.43905 D24 2.49718 0.00786 0.00000 0.07522 0.07377 2.57096 D25 2.35042 0.00504 0.00000 0.06217 0.06358 2.41400 D26 -0.91840 0.00623 0.00000 0.05881 0.05922 -0.85918 D27 0.08527 0.00225 0.00000 0.00098 -0.00111 0.08415 D28 2.83134 0.00418 0.00000 0.03109 0.03010 2.86144 D29 -2.91905 0.00078 0.00000 0.00220 0.00116 -2.91789 D30 -0.17297 0.00271 0.00000 0.03231 0.03237 -0.14060 D31 0.59806 -0.00762 0.00000 -0.07703 -0.07692 0.52115 D32 -2.17175 -0.01299 0.00000 -0.11363 -0.11171 -2.28346 D33 -2.17539 -0.00910 0.00000 -0.09995 -0.10121 -2.27660 D34 1.33799 -0.01447 0.00000 -0.13656 -0.13600 1.20198 D35 -3.00037 -0.00873 0.00000 -0.08370 -0.08335 -3.08372 D36 1.36973 -0.00680 0.00000 -0.04520 -0.04578 1.32395 D37 1.16444 -0.01014 0.00000 -0.24216 -0.24196 0.92248 D38 -0.55154 -0.00809 0.00000 -0.09304 -0.09267 -0.64421 D39 -2.46463 -0.00616 0.00000 -0.05454 -0.05510 -2.51972 D40 -2.66991 -0.00951 0.00000 -0.25149 -0.25128 -2.92119 Item Value Threshold Converged? Maximum Force 0.021851 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.261630 0.001800 NO RMS Displacement 0.069198 0.001200 NO Predicted change in Energy=-4.341900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741827 0.588735 -0.634670 2 6 0 0.719659 -0.907882 -0.595507 3 6 0 1.805142 -1.428680 0.065801 4 6 0 2.718067 -0.579583 0.777900 5 6 0 2.828963 0.728269 0.393039 6 6 0 1.960589 1.250395 -0.639120 7 1 0 2.163528 -2.438622 -0.155623 8 1 0 3.187976 -0.980815 1.670320 9 1 0 3.294494 1.472456 1.037454 10 1 0 2.369516 1.806073 -1.463648 11 16 0 -1.189304 -0.266837 0.699034 12 8 0 -2.594182 -0.363112 0.983957 13 8 0 -0.286172 -0.280068 1.826288 14 6 0 -0.764577 -1.222149 -0.737918 15 1 0 -1.184149 -0.507522 -1.578713 16 1 0 -0.696332 -1.682798 -1.760478 17 6 0 -0.581620 1.202809 -0.258955 18 1 0 -0.424951 2.119229 0.334776 19 1 0 -1.234568 1.530509 -1.076269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497294 0.000000 3 C 2.385637 1.373620 0.000000 4 C 2.695523 2.446969 1.435786 0.000000 5 C 2.330621 2.846643 2.409922 1.367806 0.000000 6 C 1.386793 2.489974 2.774621 2.435270 1.446390 7 H 3.378700 2.149749 1.094281 2.152906 3.282230 8 H 3.709463 3.351400 2.165016 1.085457 2.163632 9 H 3.176959 3.868119 3.402774 2.147207 1.088946 10 H 2.195105 3.292605 3.622342 3.292017 2.195459 11 S 2.498006 2.393933 3.273770 3.920660 4.150944 12 O 3.828175 3.711203 4.618712 5.320649 5.563345 13 O 2.804981 2.696468 2.965168 3.195979 3.574215 14 C 2.357799 1.523812 2.700384 3.852194 4.242255 15 H 2.408812 2.179786 3.533952 4.559178 4.638971 16 H 2.914723 1.990650 3.107611 4.395289 4.783157 17 C 1.506572 2.502321 3.567469 3.891005 3.504620 18 H 2.154903 3.367337 4.199204 4.166353 3.539226 19 H 2.233401 3.161627 4.393285 4.849097 4.394854 6 7 8 9 10 6 C 0.000000 7 H 3.726097 0.000000 8 H 3.437774 2.551228 0.000000 9 H 2.153953 4.242528 2.535824 0.000000 10 H 1.075102 4.446437 4.272983 2.687451 0.000000 11 S 3.743591 4.085165 4.540236 4.821214 4.651811 12 O 5.097423 5.314338 5.855425 6.168361 5.944277 13 O 3.669944 3.819471 3.547546 4.063836 4.714694 14 C 3.681001 3.223767 4.634709 5.185450 4.418071 15 H 3.723235 4.118407 5.467696 5.551836 4.241992 16 H 4.113429 3.365358 5.229820 5.806096 4.654005 17 C 2.570917 4.561418 4.764470 4.096052 3.244136 18 H 2.719218 5.264477 4.944410 3.840096 3.337879 19 H 3.237065 5.305529 5.780086 4.998359 3.635301 11 12 13 14 15 11 S 0.000000 12 O 1.436709 0.000000 13 O 1.444480 2.458318 0.000000 14 C 1.777032 2.655231 2.773362 0.000000 15 H 2.290434 2.928537 3.528758 1.180538 0.000000 16 H 2.880481 3.588221 3.873084 1.123604 1.285410 17 C 1.856578 2.836784 2.575743 2.478567 2.242773 18 H 2.531843 3.359913 2.828514 3.525737 3.337310 19 H 2.526698 3.111090 3.549997 2.812916 2.099657 16 17 18 19 16 H 0.000000 17 C 3.254913 0.000000 18 H 4.349615 1.103126 0.000000 19 H 3.329141 1.096234 1.730063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662520 0.927652 -0.448970 2 6 0 0.483282 -0.427445 -1.060095 3 6 0 1.422870 -1.327165 -0.619062 4 6 0 2.325693 -0.995161 0.446849 5 6 0 2.614727 0.322795 0.671222 6 6 0 1.934119 1.347934 -0.088978 7 1 0 1.700312 -2.191322 -1.230381 8 1 0 2.641878 -1.796203 1.107588 9 1 0 3.073140 0.653270 1.602053 10 1 0 2.493438 2.132942 -0.565182 11 16 0 -1.491642 -0.121212 0.257788 12 8 0 -2.922980 -0.125379 0.381837 13 8 0 -0.736198 -0.734902 1.325126 14 6 0 -0.997450 -0.436644 -1.419747 15 1 0 -1.238145 0.616539 -1.895710 16 1 0 -0.854502 -0.431039 -2.534206 17 6 0 -0.626825 1.510665 0.068178 18 1 0 -0.449784 2.061104 1.007625 19 1 0 -1.140269 2.240567 -0.568491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1731431 0.8581791 0.8184936 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 351.3277147093 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998644 0.051798 -0.005250 0.000052 Ang= 5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.115302419263 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0033 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 -0.006054275 -0.001998003 -0.004375253 2 6 -0.003220283 0.054686516 0.033702560 3 6 0.012731834 -0.023874589 -0.025652511 4 6 -0.007813764 -0.001851369 -0.002122703 5 6 -0.012190189 0.004696215 0.000983798 6 6 0.010982803 -0.020497248 0.003305917 7 1 -0.010020711 -0.005922029 0.013090000 8 1 0.005685856 -0.001617641 -0.003240282 9 1 0.013907137 -0.000803890 -0.008734360 10 1 -0.008524851 0.023361609 0.010788698 11 16 -0.011337827 -0.004685858 -0.000073378 12 8 -0.001739335 0.007367969 -0.006179478 13 8 -0.005121066 -0.009134041 0.003046884 14 6 0.052288151 0.036297324 -0.029906088 15 1 -0.004510829 -0.004699226 0.000071222 16 1 -0.025083765 -0.043807196 0.019118518 17 6 0.000455081 -0.004816307 -0.006361222 18 1 -0.000738775 -0.001825286 0.001762427 19 1 0.000304809 -0.000876950 0.000775250 ------------------------------------------------------------------- Cartesian Forces: Max 0.054686516 RMS 0.016793870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020568425 RMS 0.006783921 Search for a saddle point. Step number 90 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04509 0.00369 0.01281 0.01568 0.01934 Eigenvalues --- 0.02017 0.02287 0.02837 0.03170 0.03471 Eigenvalues --- 0.03536 0.05242 0.06497 0.07525 0.07886 Eigenvalues --- 0.09016 0.09529 0.10362 0.10582 0.10859 Eigenvalues --- 0.11694 0.12520 0.14846 0.15362 0.15698 Eigenvalues --- 0.16430 0.18180 0.19713 0.22081 0.25478 Eigenvalues --- 0.26195 0.26330 0.26451 0.26917 0.27447 Eigenvalues --- 0.27733 0.28087 0.29473 0.37062 0.37688 Eigenvalues --- 0.41491 0.47563 0.48630 0.51323 0.51933 Eigenvalues --- 0.52103 0.52661 0.68057 0.70417 1.13585 Eigenvalues --- 6.87829 Eigenvectors required to have negative eigenvalues: D37 D40 D8 D34 D32 1 -0.41121 -0.40071 -0.29419 0.26453 0.22349 D6 A24 D7 A26 D33 1 -0.21132 0.19564 -0.18243 -0.17673 0.17408 RFO step: Lambda0=8.039553648D-03 Lambda=-5.02304937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.06271380 RMS(Int)= 0.03738039 Iteration 2 RMS(Cart)= 0.02801240 RMS(Int)= 0.00860672 Iteration 3 RMS(Cart)= 0.00529784 RMS(Int)= 0.00429453 Iteration 4 RMS(Cart)= 0.00031022 RMS(Int)= 0.00429260 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.00429260 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00429260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82948 -0.00870 0.00000 -0.12006 -0.12003 2.70945 R2 2.62066 0.00307 0.00000 0.01784 0.01816 2.63881 R3 2.84701 -0.00404 0.00000 0.00145 0.00145 2.84846 R4 2.59577 0.00165 0.00000 0.01789 0.01865 2.61441 R5 2.87959 0.00077 0.00000 -0.01345 -0.01345 2.86614 R6 2.71324 -0.00338 0.00000 -0.01586 -0.01492 2.69832 R7 2.06789 -0.00046 0.00000 -0.00997 -0.00997 2.05792 R8 2.58478 0.00656 0.00000 0.02373 0.02313 2.60791 R9 2.05122 0.00040 0.00000 0.00167 0.00167 2.05288 R10 2.73328 -0.00230 0.00000 -0.01457 -0.01600 2.71728 R11 2.05781 0.00023 0.00000 0.00143 0.00143 2.05924 R12 2.03165 0.00056 0.00000 0.00377 0.00377 2.03542 R13 2.71499 -0.00002 0.00000 -0.00001 -0.00001 2.71497 R14 2.72967 -0.00074 0.00000 0.00140 0.00140 2.73107 R15 3.35810 -0.00171 0.00000 0.02162 0.02162 3.37973 R16 2.23089 -0.00129 0.00000 0.04130 0.04130 2.27219 R17 2.12330 -0.00096 0.00000 -0.00710 -0.00710 2.11620 R18 2.08461 -0.00067 0.00000 0.00280 0.00280 2.08741 R19 2.07158 -0.00102 0.00000 0.00030 0.00030 2.07189 A1 2.08288 0.00176 0.00000 -0.02537 -0.02812 2.05476 A2 1.96913 -0.01389 0.00000 -0.01256 -0.01367 1.95546 A3 2.18749 0.01089 0.00000 0.01565 0.01689 2.20438 A4 1.96045 0.00764 0.00000 0.10216 0.10468 2.06513 A5 1.79068 -0.00397 0.00000 0.08458 0.08727 1.87795 A6 2.39869 -0.00251 0.00000 -0.13001 -0.13792 2.26077 A7 2.11416 -0.00536 0.00000 -0.05773 -0.05785 2.05630 A8 2.10751 0.00108 0.00000 0.02065 0.02040 2.12791 A9 2.02408 0.00405 0.00000 0.03276 0.03375 2.05783 A10 2.06856 0.00273 0.00000 0.00246 0.00304 2.07160 A11 2.05378 -0.00003 0.00000 0.01049 0.00992 2.06370 A12 2.15277 -0.00266 0.00000 -0.01526 -0.01568 2.13709 A13 2.09125 0.00144 0.00000 0.01512 0.01333 2.10458 A14 2.11952 -0.00179 0.00000 -0.00902 -0.00860 2.11092 A15 2.01780 0.00102 0.00000 0.00308 0.00418 2.02198 A16 1.93169 0.00049 0.00000 0.01968 0.02103 1.95271 A17 2.19363 -0.00127 0.00000 -0.00646 -0.00718 2.18644 A18 2.10077 0.00185 0.00000 -0.01382 -0.01527 2.08550 A19 2.04429 0.00131 0.00000 0.01801 0.01785 2.06215 A20 1.93698 -0.00078 0.00000 -0.00433 -0.00445 1.93252 A21 2.06767 -0.00174 0.00000 -0.02841 -0.02853 2.03914 A22 1.61717 0.00218 0.00000 0.00301 0.00979 1.62696 A23 1.86282 -0.00099 0.00000 0.00223 -0.00011 1.86271 A24 1.68147 0.00041 0.00000 0.10838 0.11655 1.79802 A25 1.73711 -0.00908 0.00000 -0.06538 -0.05683 1.68028 A26 2.89943 -0.00330 0.00000 -0.07718 -0.08807 2.81136 A27 1.18272 0.00642 0.00000 0.02880 0.03837 1.22109 A28 1.92631 0.00168 0.00000 0.00255 0.00255 1.92886 A29 2.04782 0.00044 0.00000 -0.01144 -0.01145 2.03638 A30 1.81063 0.00066 0.00000 0.00099 0.00098 1.81161 D1 0.52402 -0.00209 0.00000 -0.05376 -0.05808 0.46594 D2 -3.05080 -0.00153 0.00000 -0.01710 -0.00247 -3.05327 D3 -2.32101 0.00013 0.00000 0.01651 0.00962 -2.31139 D4 0.38735 0.00069 0.00000 0.05317 0.06522 0.45258 D5 -0.84122 0.01072 0.00000 0.07879 0.08219 -0.75903 D6 1.94147 0.01440 0.00000 0.07485 0.07546 2.01693 D7 1.96388 0.00344 0.00000 -0.00738 -0.00350 1.96038 D8 -1.53660 0.00712 0.00000 -0.01132 -0.01024 -1.54684 D9 2.48306 -0.00447 0.00000 -0.07644 -0.07670 2.40636 D10 -1.73195 -0.00195 0.00000 -0.08115 -0.08141 -1.81337 D11 -0.34096 0.00012 0.00000 0.00749 0.00775 -0.33321 D12 1.72722 0.00264 0.00000 0.00277 0.00304 1.73026 D13 0.14103 -0.00700 0.00000 -0.02143 -0.01931 0.12172 D14 -2.69831 -0.00678 0.00000 -0.01002 -0.01081 -2.70911 D15 -2.34994 -0.00932 0.00000 -0.20390 -0.19678 -2.54673 D16 1.09390 -0.00911 0.00000 -0.19248 -0.18828 0.90562 D17 -1.00482 0.01561 0.00000 0.01954 0.01249 -0.99233 D18 0.75409 0.00666 0.00000 -0.04789 -0.04408 0.71001 D19 1.95215 0.01348 0.00000 0.01247 0.02636 1.97851 D20 1.52527 0.02057 0.00000 0.20378 0.18963 1.71490 D21 -2.99901 0.01162 0.00000 0.13635 0.13307 -2.86594 D22 -1.80094 0.01844 0.00000 0.19671 0.20350 -1.59744 D23 -0.43905 0.00826 0.00000 0.06505 0.06529 -0.37376 D24 2.57096 0.00841 0.00000 0.04513 0.04351 2.61447 D25 2.41400 0.00766 0.00000 0.05310 0.05575 2.46975 D26 -0.85918 0.00782 0.00000 0.03318 0.03397 -0.82521 D27 0.08415 0.00105 0.00000 -0.03354 -0.03592 0.04823 D28 2.86144 0.00340 0.00000 -0.00328 -0.00507 2.85637 D29 -2.91789 0.00064 0.00000 -0.01458 -0.01531 -2.93320 D30 -0.14060 0.00299 0.00000 0.01568 0.01554 -0.12506 D31 0.52115 -0.00916 0.00000 -0.01298 -0.01442 0.50673 D32 -2.28346 -0.01189 0.00000 -0.01051 -0.00944 -2.29290 D33 -2.27660 -0.01081 0.00000 -0.03889 -0.04105 -2.31764 D34 1.20198 -0.01354 0.00000 -0.03642 -0.03607 1.16592 D35 -3.08372 -0.00770 0.00000 -0.05850 -0.06102 3.13844 D36 1.32395 -0.00619 0.00000 -0.05471 -0.05697 1.26698 D37 0.92248 -0.01004 0.00000 -0.39450 -0.38981 0.53267 D38 -0.64421 -0.00865 0.00000 -0.06894 -0.07140 -0.71561 D39 -2.51972 -0.00714 0.00000 -0.06515 -0.06735 -2.58708 D40 -2.92119 -0.01099 0.00000 -0.40495 -0.40019 2.96180 Item Value Threshold Converged? Maximum Force 0.020568 0.000450 NO RMS Force 0.006784 0.000300 NO Maximum Displacement 0.268274 0.001800 NO RMS Displacement 0.081183 0.001200 NO Predicted change in Energy=-3.268353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744449 0.633578 -0.639329 2 6 0 0.736627 -0.797481 -0.551427 3 6 0 1.798301 -1.422238 0.078305 4 6 0 2.761552 -0.598297 0.735681 5 6 0 2.866998 0.725707 0.360946 6 6 0 1.983019 1.278387 -0.629379 7 1 0 2.075615 -2.451350 -0.145208 8 1 0 3.275435 -1.000978 1.603957 9 1 0 3.382618 1.447780 0.993560 10 1 0 2.391907 1.852577 -1.443785 11 16 0 -1.273792 -0.269195 0.666235 12 8 0 -2.688004 -0.435749 0.856968 13 8 0 -0.428137 -0.226533 1.837434 14 6 0 -0.699672 -1.258723 -0.708489 15 1 0 -1.188603 -0.579953 -1.572180 16 1 0 -0.682895 -1.808313 -1.684052 17 6 0 -0.576837 1.232637 -0.230173 18 1 0 -0.418301 2.128383 0.396459 19 1 0 -1.226374 1.590170 -1.037857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433777 0.000000 3 C 2.419087 1.383487 0.000000 4 C 2.734387 2.407622 1.427892 0.000000 5 C 2.348244 2.773266 2.415713 1.380048 0.000000 6 C 1.396401 2.422560 2.797912 2.447743 1.437921 7 H 3.396018 2.166376 1.089005 2.163396 3.313030 8 H 3.756327 3.336560 2.164948 1.086338 2.166411 9 H 3.207676 3.798611 3.403638 2.153753 1.089703 10 H 2.201642 3.249471 3.659719 3.300529 2.180047 11 S 2.567643 2.409060 3.333606 4.049338 4.269564 12 O 3.894110 3.720554 4.659013 5.453328 5.696758 13 O 2.872124 2.718328 3.079167 3.395023 3.734258 14 C 2.381401 1.516697 2.624053 3.808132 4.219335 15 H 2.465676 2.189924 3.514988 4.574963 4.678635 16 H 3.015226 2.078380 3.067782 4.379893 4.817158 17 C 1.507341 2.439215 3.575584 3.928108 3.530778 18 H 2.158538 3.285274 4.197792 4.202537 3.572387 19 H 2.226665 3.129036 4.412378 4.882457 4.411308 6 7 8 9 10 6 C 0.000000 7 H 3.762171 0.000000 8 H 3.442910 2.569576 0.000000 9 H 2.149768 4.267114 2.525962 0.000000 10 H 1.077098 4.506676 4.267567 2.661959 0.000000 11 S 3.831507 4.079064 4.702159 4.973661 4.731961 12 O 5.192875 5.268687 6.036561 6.357577 6.027885 13 O 3.763459 3.892229 3.790873 4.247034 4.800182 14 C 3.693240 3.072762 4.606009 5.185289 4.447326 15 H 3.794929 4.024114 5.494792 5.620568 4.330559 16 H 4.212737 3.223494 5.208758 5.856632 4.786883 17 C 2.591201 4.540317 4.815918 4.149830 3.266591 18 H 2.746120 5.242802 4.989452 3.907267 3.370435 19 H 3.250273 5.294699 5.827479 5.038823 3.650424 11 12 13 14 15 11 S 0.000000 12 O 1.436702 0.000000 13 O 1.445220 2.472263 0.000000 14 C 1.788476 2.661091 2.760593 0.000000 15 H 2.261488 2.858279 3.511222 1.202391 0.000000 16 H 2.870869 3.515846 3.868823 1.119845 1.333088 17 C 1.882763 2.902140 2.535012 2.539833 2.336819 18 H 2.559888 3.455198 2.760821 3.573873 3.435693 19 H 2.522581 3.135454 3.493549 2.915834 2.235255 16 17 18 19 16 H 0.000000 17 C 3.372298 0.000000 18 H 4.460506 1.104609 0.000000 19 H 3.501803 1.096395 1.732027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693080 0.903100 -0.521401 2 6 0 0.517020 -0.461411 -0.924924 3 6 0 1.422905 -1.402685 -0.469500 4 6 0 2.388525 -0.985541 0.496132 5 6 0 2.682384 0.358745 0.601363 6 6 0 1.985757 1.325128 -0.203890 7 1 0 1.608835 -2.330687 -1.008177 8 1 0 2.750568 -1.718985 1.211055 9 1 0 3.197769 0.752822 1.476882 10 1 0 2.547272 2.069244 -0.743458 11 16 0 -1.550279 -0.078383 0.251143 12 8 0 -2.986753 -0.094098 0.271394 13 8 0 -0.846667 -0.542230 1.425211 14 6 0 -0.933484 -0.635596 -1.332436 15 1 0 -1.240919 0.350705 -1.947608 16 1 0 -0.864511 -0.832581 -2.432660 17 6 0 -0.592394 1.517950 -0.029880 18 1 0 -0.409596 2.127287 0.873144 19 1 0 -1.100357 2.208810 -0.713084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2132162 0.8301310 0.7857264 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 349.7464818296 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998721 0.050125 0.005029 0.004315 Ang= 5.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.870689211771E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0025 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 -0.005838436 0.012958928 0.006957622 2 6 -0.009175116 0.001391931 0.021272461 3 6 0.019942295 -0.005863731 -0.024692619 4 6 -0.010950739 -0.001576508 0.001195370 5 6 -0.012678863 0.004484148 0.001134208 6 6 0.012839327 -0.017965830 0.003812123 7 1 -0.010453598 -0.005192585 0.013343794 8 1 0.006009765 -0.001493330 -0.004292729 9 1 0.013812092 -0.001679137 -0.009686205 10 1 -0.008929746 0.022663776 0.011077655 11 16 0.012673970 -0.004095928 0.003075733 12 8 -0.001082592 0.009794987 -0.007934854 13 8 -0.008632715 -0.010978606 0.004741756 14 6 0.026319530 0.057142058 -0.039436978 15 1 0.003672262 -0.010411989 0.004699007 16 1 -0.016954164 -0.037198949 0.027704205 17 6 -0.011131799 -0.007514122 -0.015119771 18 1 -0.000579594 -0.004589088 0.002313172 19 1 0.001138121 0.000123975 -0.000163951 ------------------------------------------------------------------- Cartesian Forces: Max 0.057142058 RMS 0.015166361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035317288 RMS 0.009965201 Search for a saddle point. Step number 91 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03293 0.00459 0.01305 0.01654 0.01890 Eigenvalues --- 0.02122 0.02307 0.02935 0.03118 0.03440 Eigenvalues --- 0.03604 0.05313 0.06809 0.07431 0.08052 Eigenvalues --- 0.08960 0.09669 0.10378 0.10586 0.10813 Eigenvalues --- 0.11838 0.12572 0.14884 0.15640 0.16174 Eigenvalues --- 0.16549 0.18797 0.19793 0.22003 0.25598 Eigenvalues --- 0.26208 0.26339 0.26463 0.26918 0.27458 Eigenvalues --- 0.27815 0.28103 0.29541 0.37088 0.38423 Eigenvalues --- 0.41566 0.47684 0.48602 0.51475 0.52064 Eigenvalues --- 0.52208 0.52820 0.68154 0.70322 1.12978 Eigenvalues --- 7.17000 Eigenvectors required to have negative eigenvalues: D8 D34 D6 D32 D33 1 0.32494 -0.31694 0.28066 -0.24855 -0.22358 D7 D26 D37 D20 D40 1 0.20861 0.19049 0.18184 0.17073 0.16696 RFO step: Lambda0=2.985255998D-02 Lambda=-3.15731987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.05159095 RMS(Int)= 0.03323787 Iteration 2 RMS(Cart)= 0.03099433 RMS(Int)= 0.00844400 Iteration 3 RMS(Cart)= 0.00447291 RMS(Int)= 0.00765244 Iteration 4 RMS(Cart)= 0.00027192 RMS(Int)= 0.00765141 Iteration 5 RMS(Cart)= 0.00000930 RMS(Int)= 0.00765141 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00765141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70945 0.00050 0.00000 0.04097 0.04106 2.75051 R2 2.63881 0.00431 0.00000 -0.00009 -0.00002 2.63880 R3 2.84846 0.00099 0.00000 -0.00626 -0.00626 2.84220 R4 2.61441 -0.00029 0.00000 -0.00647 -0.00641 2.60800 R5 2.86614 -0.01570 0.00000 -0.05852 -0.05852 2.80762 R6 2.69832 -0.00201 0.00000 0.00607 0.00606 2.70439 R7 2.05792 -0.00049 0.00000 -0.00213 -0.00213 2.05579 R8 2.60791 0.00761 0.00000 -0.00508 -0.00520 2.60271 R9 2.05288 -0.00003 0.00000 -0.00048 -0.00048 2.05240 R10 2.71728 -0.00318 0.00000 0.01571 0.01560 2.73288 R11 2.05924 -0.00020 0.00000 0.00019 0.00019 2.05943 R12 2.03542 0.00032 0.00000 -0.00032 -0.00032 2.03510 R13 2.71497 -0.00112 0.00000 0.00147 0.00147 2.71644 R14 2.73107 -0.00153 0.00000 0.00030 0.00030 2.73137 R15 3.37973 -0.00396 0.00000 0.01760 0.01760 3.39733 R16 2.27219 -0.01075 0.00000 0.05710 0.05710 2.32929 R17 2.11620 -0.00613 0.00000 0.00365 0.00365 2.11985 R18 2.08741 -0.00249 0.00000 0.00290 0.00290 2.09031 R19 2.07189 -0.00051 0.00000 0.00092 0.00092 2.07280 A1 2.05476 0.00023 0.00000 -0.04281 -0.04291 2.01185 A2 1.95546 -0.02438 0.00000 0.00403 0.00390 1.95937 A3 2.20438 0.02407 0.00000 0.02597 0.02570 2.23008 A4 2.06513 0.01004 0.00000 0.02902 0.02906 2.09419 A5 1.87795 -0.03532 0.00000 0.01393 0.01395 1.89191 A6 2.26077 0.02467 0.00000 -0.03064 -0.03106 2.22971 A7 2.05630 -0.00800 0.00000 -0.00910 -0.00933 2.04697 A8 2.12791 0.00109 0.00000 -0.00296 -0.00302 2.12489 A9 2.05783 0.00735 0.00000 0.00556 0.00558 2.06341 A10 2.07160 0.00538 0.00000 -0.00652 -0.00722 2.06439 A11 2.06370 -0.00082 0.00000 -0.00085 -0.00117 2.06253 A12 2.13709 -0.00464 0.00000 -0.00019 -0.00055 2.13655 A13 2.10458 0.00222 0.00000 0.00666 0.00628 2.11085 A14 2.11092 -0.00242 0.00000 0.00672 0.00680 2.11772 A15 2.02198 0.00098 0.00000 -0.01834 -0.01820 2.00378 A16 1.95271 0.00030 0.00000 -0.00092 -0.00148 1.95124 A17 2.18644 -0.00201 0.00000 0.01801 0.01730 2.20375 A18 2.08550 0.00177 0.00000 -0.03563 -0.03586 2.04963 A19 2.06215 -0.00136 0.00000 0.00829 0.00807 2.07022 A20 1.93252 -0.00083 0.00000 -0.00823 -0.00839 1.92413 A21 2.03914 0.00219 0.00000 -0.01912 -0.01927 2.01987 A22 1.62696 -0.02322 0.00000 0.03296 0.03914 1.66611 A23 1.86271 -0.00715 0.00000 -0.02645 -0.03104 1.83167 A24 1.79802 0.02228 0.00000 0.18183 0.19191 1.98993 A25 1.68028 -0.00224 0.00000 -0.02588 -0.00225 1.67803 A26 2.81136 -0.00056 0.00000 -0.18458 -0.19879 2.61257 A27 1.22109 0.00275 0.00000 -0.02206 0.00806 1.22915 A28 1.92886 0.00138 0.00000 -0.00804 -0.00804 1.92082 A29 2.03638 -0.00090 0.00000 0.00194 0.00194 2.03832 A30 1.81161 0.00166 0.00000 0.00204 0.00204 1.81365 D1 0.46594 -0.00485 0.00000 -0.00535 -0.00531 0.46063 D2 -3.05327 -0.00094 0.00000 0.01417 0.01523 -3.03804 D3 -2.31139 -0.00994 0.00000 0.02046 0.01967 -2.29173 D4 0.45258 -0.00603 0.00000 0.03999 0.04021 0.49279 D5 -0.75903 0.01474 0.00000 -0.02807 -0.02760 -0.78663 D6 2.01693 0.01537 0.00000 -0.09186 -0.09225 1.92468 D7 1.96038 0.00837 0.00000 -0.06632 -0.06582 1.89456 D8 -1.54684 0.00899 0.00000 -0.13011 -0.13047 -1.67731 D9 2.40636 -0.00469 0.00000 -0.05907 -0.05937 2.34698 D10 -1.81337 -0.00207 0.00000 -0.06123 -0.06153 -1.87489 D11 -0.33321 -0.00290 0.00000 -0.01260 -0.01230 -0.34551 D12 1.73026 -0.00028 0.00000 -0.01476 -0.01446 1.71580 D13 0.12172 -0.00728 0.00000 0.01107 0.01122 0.13294 D14 -2.70911 -0.01016 0.00000 0.03401 0.03403 -2.67509 D15 -2.54673 0.00383 0.00000 -0.02934 -0.02904 -2.57576 D16 0.90562 0.00095 0.00000 -0.00640 -0.00623 0.89939 D17 -0.99233 0.01842 0.00000 -0.01068 -0.03445 -1.02678 D18 0.71001 0.00817 0.00000 -0.03013 -0.02876 0.68125 D19 1.97851 0.01542 0.00000 -0.01321 0.00979 1.98831 D20 1.71490 0.01607 0.00000 0.03114 0.00697 1.72187 D21 -2.86594 0.00582 0.00000 0.01169 0.01265 -2.85329 D22 -1.59744 0.01306 0.00000 0.02862 0.05121 -1.54623 D23 -0.37376 0.00956 0.00000 0.01666 0.01681 -0.35695 D24 2.61447 0.00856 0.00000 -0.03673 -0.03664 2.57782 D25 2.46975 0.01133 0.00000 -0.00675 -0.00662 2.46314 D26 -0.82521 0.01033 0.00000 -0.06014 -0.06007 -0.88527 D27 0.04823 0.00023 0.00000 -0.05590 -0.05587 -0.00764 D28 2.85637 0.00318 0.00000 -0.07690 -0.07703 2.77934 D29 -2.93320 0.00088 0.00000 -0.00005 0.00007 -2.93313 D30 -0.12506 0.00383 0.00000 -0.02105 -0.02109 -0.14615 D31 0.50673 -0.01031 0.00000 0.07715 0.07759 0.58431 D32 -2.29290 -0.01003 0.00000 0.12475 0.12427 -2.16863 D33 -2.31764 -0.01248 0.00000 0.09282 0.09320 -2.22444 D34 1.16592 -0.01220 0.00000 0.14042 0.13989 1.30580 D35 3.13844 -0.01655 0.00000 -0.00501 -0.01578 3.12266 D36 1.26698 -0.00605 0.00000 0.01975 0.01057 1.27755 D37 0.53267 -0.01024 0.00000 -0.34102 -0.32121 0.21146 D38 -0.71561 -0.01721 0.00000 -0.02385 -0.03453 -0.75014 D39 -2.58708 -0.00670 0.00000 0.00091 -0.00817 -2.59525 D40 2.96180 -0.01089 0.00000 -0.35986 -0.33996 2.62185 Item Value Threshold Converged? Maximum Force 0.035317 0.000450 NO RMS Force 0.009965 0.000300 NO Maximum Displacement 0.252661 0.001800 NO RMS Displacement 0.067937 0.001200 NO Predicted change in Energy=-9.266625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746044 0.681068 -0.663627 2 6 0 0.749466 -0.769599 -0.545087 3 6 0 1.803740 -1.408514 0.075365 4 6 0 2.777310 -0.586415 0.726794 5 6 0 2.866810 0.737100 0.356327 6 6 0 2.006713 1.281545 -0.670923 7 1 0 2.076156 -2.432942 -0.169198 8 1 0 3.267822 -0.977243 1.613492 9 1 0 3.323882 1.479138 1.010647 10 1 0 2.479657 1.759810 -1.511972 11 16 0 -1.306905 -0.316714 0.685384 12 8 0 -2.719811 -0.548053 0.813952 13 8 0 -0.495512 -0.306317 1.881483 14 6 0 -0.646098 -1.255866 -0.697863 15 1 0 -1.133973 -0.549233 -1.582152 16 1 0 -0.816597 -1.871743 -1.619819 17 6 0 -0.559795 1.285481 -0.225937 18 1 0 -0.373638 2.159318 0.426218 19 1 0 -1.211364 1.679589 -1.015418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455506 0.000000 3 C 2.455847 1.380096 0.000000 4 C 2.768723 2.400706 1.431100 0.000000 5 C 2.353953 2.750606 2.410958 1.377297 0.000000 6 C 1.396393 2.409086 2.799029 2.456971 1.446178 7 H 3.422092 2.160580 1.087875 2.168889 3.309150 8 H 3.780824 3.323356 2.166880 1.086086 2.163387 9 H 3.175746 3.755629 3.394720 2.155417 1.089803 10 H 2.211060 3.213461 3.607600 3.256599 2.164802 11 S 2.651414 2.438816 3.352650 4.093320 4.317256 12 O 3.963096 3.732553 4.663520 5.497946 5.750771 13 O 2.998996 2.766377 3.124654 3.481828 3.836669 14 C 2.385570 1.485731 2.573498 3.767962 4.174177 15 H 2.427301 2.161344 3.480788 4.542108 4.628025 16 H 3.142132 2.195979 3.155058 4.480494 4.927342 17 C 1.504028 2.457514 3.596483 3.943090 3.518717 18 H 2.150970 3.283802 4.194461 4.190211 3.539505 19 H 2.225364 3.172474 4.451634 4.907096 4.404710 6 7 8 9 10 6 C 0.000000 7 H 3.748861 0.000000 8 H 3.451242 2.591740 0.000000 9 H 2.145148 4.272379 2.529895 0.000000 10 H 1.076929 4.420975 4.228615 2.674902 0.000000 11 S 3.920977 4.080911 4.714426 4.977457 4.845449 12 O 5.281317 5.246016 6.056007 6.377650 6.145780 13 O 3.911165 3.916798 3.832055 4.305111 4.963471 14 C 3.671047 3.012584 4.553984 5.114685 4.418984 15 H 3.747798 3.981171 5.456293 5.541604 4.288930 16 H 4.337592 3.284397 5.285538 5.940650 4.905619 17 C 2.604801 4.558303 4.811868 4.080391 3.334237 18 H 2.764105 5.238784 4.950542 3.804716 3.472388 19 H 3.260849 5.332615 5.833784 4.971276 3.725135 11 12 13 14 15 11 S 0.000000 12 O 1.437481 0.000000 13 O 1.445379 2.479025 0.000000 14 C 1.797788 2.662117 2.752698 0.000000 15 H 2.285976 2.873360 3.530356 1.232607 0.000000 16 H 2.823557 3.361193 3.848736 1.121774 1.360581 17 C 1.988897 3.018093 2.641813 2.586234 2.352695 18 H 2.658738 3.603432 2.865660 3.605728 3.456574 19 H 2.624325 3.253367 3.584453 3.006204 2.301048 16 17 18 19 16 H 0.000000 17 C 3.460769 0.000000 18 H 4.542239 1.106143 0.000000 19 H 3.623963 1.096879 1.735004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738426 0.976541 -0.462619 2 6 0 0.529857 -0.387006 -0.927093 3 6 0 1.399865 -1.387183 -0.543170 4 6 0 2.384845 -1.057660 0.441349 5 6 0 2.699595 0.269752 0.630706 6 6 0 2.059441 1.304577 -0.150811 7 1 0 1.559729 -2.272666 -1.154591 8 1 0 2.700649 -1.834996 1.130986 9 1 0 3.165881 0.615688 1.552973 10 1 0 2.696281 1.975680 -0.702021 11 16 0 -1.586059 -0.083279 0.246992 12 8 0 -3.022036 -0.095377 0.182393 13 8 0 -0.940020 -0.669599 1.399374 14 6 0 -0.887780 -0.526953 -1.349129 15 1 0 -1.158455 0.535922 -1.911580 16 1 0 -1.021250 -0.706760 -2.448326 17 6 0 -0.518401 1.587701 0.093231 18 1 0 -0.300136 2.101538 1.048157 19 1 0 -1.004401 2.359259 -0.516397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1799485 0.8151609 0.7657366 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 347.8514500687 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.034336 0.005047 0.009073 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.897684022111E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004912705 0.000772497 0.015637622 2 6 -0.003487970 0.002234846 0.020995794 3 6 0.020223601 -0.002014563 -0.028244508 4 6 -0.012405609 0.004711047 0.004518109 5 6 -0.011984106 -0.001274295 0.001834905 6 6 0.008920729 -0.018829993 0.003652893 7 1 -0.010096245 -0.005706963 0.013829735 8 1 0.006572319 -0.001893571 -0.004522723 9 1 0.015531446 -0.001625718 -0.009605798 10 1 -0.009608950 0.026140406 0.008959778 11 16 0.029450685 0.007598417 -0.011088910 12 8 0.001014133 0.012598212 -0.007647334 13 8 -0.010577555 -0.005353854 -0.001728251 14 6 -0.006419862 0.060213961 -0.048775141 15 1 0.008175402 -0.016451320 0.011375455 16 1 -0.005736990 -0.027397228 0.033535276 17 6 -0.013166409 -0.021782429 -0.007344938 18 1 -0.002223885 -0.008091991 0.001756224 19 1 0.000731970 -0.003847460 0.002861812 ------------------------------------------------------------------- Cartesian Forces: Max 0.060213961 RMS 0.016192549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084407952 RMS 0.020378804 Search for a saddle point. Step number 92 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02360 0.00725 0.01450 0.01662 0.01889 Eigenvalues --- 0.02156 0.02411 0.03046 0.03124 0.03566 Eigenvalues --- 0.03761 0.05382 0.06992 0.07333 0.08139 Eigenvalues --- 0.08923 0.09906 0.10211 0.10463 0.10743 Eigenvalues --- 0.11809 0.12492 0.14777 0.15630 0.16201 Eigenvalues --- 0.16640 0.19023 0.19911 0.21937 0.25631 Eigenvalues --- 0.26213 0.26340 0.26465 0.26933 0.27475 Eigenvalues --- 0.27840 0.28091 0.29619 0.37054 0.38916 Eigenvalues --- 0.41473 0.47859 0.48589 0.51282 0.52104 Eigenvalues --- 0.52252 0.52766 0.68297 0.71117 1.12132 Eigenvalues --- 7.32076 Eigenvectors required to have negative eigenvalues: D40 D37 D22 D20 D21 1 -0.39538 -0.35813 0.29433 0.23725 0.21516 D38 D16 D35 D19 D6 1 -0.20837 -0.17384 -0.17112 0.16657 0.16638 RFO step: Lambda0=4.435577344D-02 Lambda=-2.92252747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.05941124 RMS(Int)= 0.01885692 Iteration 2 RMS(Cart)= 0.01223489 RMS(Int)= 0.00613341 Iteration 3 RMS(Cart)= 0.00085336 RMS(Int)= 0.00611699 Iteration 4 RMS(Cart)= 0.00003013 RMS(Int)= 0.00611697 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00611697 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00611697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75051 -0.03566 0.00000 0.04958 0.04972 2.80023 R2 2.63880 -0.00009 0.00000 -0.00249 -0.00213 2.63667 R3 2.84220 -0.00162 0.00000 0.00496 0.00496 2.84716 R4 2.60800 -0.00284 0.00000 -0.00442 -0.00416 2.60384 R5 2.80762 -0.02265 0.00000 0.03728 0.03728 2.84490 R6 2.70439 0.00138 0.00000 0.00007 0.00027 2.70465 R7 2.05579 -0.00026 0.00000 0.00395 0.00395 2.05973 R8 2.60271 0.00622 0.00000 -0.00153 -0.00194 2.60077 R9 2.05240 -0.00004 0.00000 -0.00034 -0.00034 2.05206 R10 2.73288 0.00012 0.00000 0.00133 0.00079 2.73367 R11 2.05943 -0.00036 0.00000 -0.00036 -0.00036 2.05907 R12 2.03510 0.00039 0.00000 -0.00319 -0.00319 2.03191 R13 2.71644 -0.00371 0.00000 -0.00199 -0.00199 2.71445 R14 2.73137 -0.00741 0.00000 -0.00125 -0.00125 2.73013 R15 3.39733 -0.01530 0.00000 -0.01707 -0.01707 3.38026 R16 2.32929 -0.02083 0.00000 -0.02458 -0.02458 2.30470 R17 2.11985 -0.01165 0.00000 0.01165 0.01165 2.13150 R18 2.09031 -0.00573 0.00000 -0.00115 -0.00115 2.08916 R19 2.07280 -0.00388 0.00000 0.00011 0.00011 2.07292 A1 2.01185 0.01321 0.00000 0.03038 0.02973 2.04158 A2 1.95937 -0.06265 0.00000 -0.01065 -0.01072 1.94865 A3 2.23008 0.04840 0.00000 -0.01270 -0.01201 2.21807 A4 2.09419 0.01524 0.00000 -0.05712 -0.05667 2.03752 A5 1.89191 -0.08441 0.00000 -0.04806 -0.04745 1.84446 A6 2.22971 0.06599 0.00000 0.07736 0.07430 2.30402 A7 2.04697 -0.01397 0.00000 0.02602 0.02573 2.07270 A8 2.12489 0.00288 0.00000 -0.00630 -0.00650 2.11840 A9 2.06341 0.01126 0.00000 -0.01352 -0.01311 2.05029 A10 2.06439 0.00548 0.00000 0.00310 0.00278 2.06716 A11 2.06253 -0.00058 0.00000 -0.00310 -0.00298 2.05955 A12 2.13655 -0.00569 0.00000 0.00305 0.00302 2.13957 A13 2.11085 0.00292 0.00000 0.00259 0.00148 2.11234 A14 2.11772 -0.00513 0.00000 -0.00836 -0.00790 2.10982 A15 2.00378 0.00172 0.00000 0.00238 0.00289 2.00666 A16 1.95124 -0.00746 0.00000 -0.01117 -0.01118 1.94006 A17 2.20375 -0.00247 0.00000 -0.00824 -0.00837 2.19538 A18 2.04963 0.00932 0.00000 0.02706 0.02680 2.07643 A19 2.07022 -0.00288 0.00000 -0.00395 -0.00416 2.06606 A20 1.92413 0.00256 0.00000 0.01607 0.01591 1.94004 A21 2.01987 0.00701 0.00000 0.00837 0.00822 2.02809 A22 1.66611 -0.05577 0.00000 -0.02396 -0.01699 1.64911 A23 1.83167 -0.00552 0.00000 0.04020 0.03650 1.86817 A24 1.98993 0.04420 0.00000 -0.17513 -0.16486 1.82507 A25 1.67803 -0.00833 0.00000 -0.01954 -0.00117 1.67686 A26 2.61257 0.00912 0.00000 0.16862 0.14311 2.75568 A27 1.22915 0.00904 0.00000 -0.06648 -0.04400 1.18516 A28 1.92082 0.00383 0.00000 -0.00335 -0.00336 1.91747 A29 2.03832 0.00205 0.00000 -0.00134 -0.00135 2.03697 A30 1.81365 0.00215 0.00000 -0.00517 -0.00519 1.80847 D1 0.46063 0.00030 0.00000 0.05059 0.04903 0.50966 D2 -3.03804 0.00538 0.00000 -0.00140 0.00293 -3.03512 D3 -2.29173 -0.00915 0.00000 0.03835 0.03622 -2.25550 D4 0.49279 -0.00407 0.00000 -0.01364 -0.00988 0.48290 D5 -0.78663 0.01782 0.00000 -0.01561 -0.01473 -0.80136 D6 1.92468 0.01837 0.00000 0.01085 0.01087 1.93555 D7 1.89456 -0.00208 0.00000 0.00191 0.00306 1.89762 D8 -1.67731 -0.00153 0.00000 0.02837 0.02866 -1.64865 D9 2.34698 -0.00731 0.00000 0.03079 0.03072 2.37770 D10 -1.87489 -0.00014 0.00000 0.02052 0.02046 -1.85444 D11 -0.34551 -0.00334 0.00000 0.00475 0.00481 -0.34070 D12 1.71580 0.00383 0.00000 -0.00552 -0.00545 1.71035 D13 0.13294 -0.01351 0.00000 -0.01862 -0.01758 0.11537 D14 -2.67509 -0.01610 0.00000 -0.03719 -0.03684 -2.71192 D15 -2.57576 0.01679 0.00000 0.08085 0.08286 -2.49291 D16 0.89939 0.01420 0.00000 0.06228 0.06360 0.96299 D17 -1.02678 0.04453 0.00000 -0.00005 -0.01785 -1.04462 D18 0.68125 0.01934 0.00000 -0.02185 -0.01955 0.66170 D19 1.98831 0.03410 0.00000 -0.10707 -0.08877 1.89954 D20 1.72187 0.03264 0.00000 -0.09631 -0.11598 1.60590 D21 -2.85329 0.00745 0.00000 -0.11811 -0.11768 -2.97096 D22 -1.54623 0.02220 0.00000 -0.20333 -0.18690 -1.73312 D23 -0.35695 0.01581 0.00000 -0.04348 -0.04276 -0.39971 D24 2.57782 0.01100 0.00000 -0.02732 -0.02725 2.55057 D25 2.46314 0.01688 0.00000 -0.02451 -0.02332 2.43981 D26 -0.88527 0.01207 0.00000 -0.00835 -0.00782 -0.89309 D27 -0.00764 -0.00004 0.00000 0.07716 0.07691 0.06927 D28 2.77934 -0.00133 0.00000 0.06620 0.06581 2.84515 D29 -2.93313 0.00428 0.00000 0.06104 0.06140 -2.87173 D30 -0.14615 0.00299 0.00000 0.05008 0.05030 -0.09585 D31 0.58431 -0.02042 0.00000 -0.06175 -0.06215 0.52216 D32 -2.16863 -0.01819 0.00000 -0.07713 -0.07709 -2.24572 D33 -2.22444 -0.01786 0.00000 -0.04938 -0.04961 -2.27405 D34 1.30580 -0.01563 0.00000 -0.06475 -0.06455 1.24126 D35 3.12266 -0.02358 0.00000 0.05523 0.05007 -3.11045 D36 1.27755 -0.00916 0.00000 0.02032 0.01558 1.29312 D37 0.21146 -0.00529 0.00000 0.33855 0.34832 0.55978 D38 -0.75014 -0.01752 0.00000 0.07641 0.07134 -0.67880 D39 -2.59525 -0.00310 0.00000 0.04150 0.03684 -2.55841 D40 2.62185 0.00077 0.00000 0.35973 0.36959 2.99143 Item Value Threshold Converged? Maximum Force 0.084408 0.000450 NO RMS Force 0.020379 0.000300 NO Maximum Displacement 0.266256 0.001800 NO RMS Displacement 0.067232 0.001200 NO Predicted change in Energy= 1.140151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749975 0.643224 -0.669109 2 6 0 0.741366 -0.835208 -0.569348 3 6 0 1.797198 -1.417793 0.097286 4 6 0 2.740676 -0.573188 0.764327 5 6 0 2.860847 0.732782 0.347056 6 6 0 1.996751 1.269448 -0.681521 7 1 0 2.097082 -2.446268 -0.103540 8 1 0 3.190578 -0.937381 1.683098 9 1 0 3.344876 1.478812 0.976665 10 1 0 2.438630 1.773945 -1.521978 11 16 0 -1.267437 -0.319959 0.690276 12 8 0 -2.676466 -0.505327 0.899080 13 8 0 -0.396511 -0.321006 1.842971 14 6 0 -0.698100 -1.245500 -0.730598 15 1 0 -1.187975 -0.508300 -1.569630 16 1 0 -0.742548 -1.730847 -1.747807 17 6 0 -0.561052 1.237958 -0.224696 18 1 0 -0.375575 2.118599 0.417395 19 1 0 -1.218408 1.626420 -1.012260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481819 0.000000 3 C 2.435535 1.377893 0.000000 4 C 2.738117 2.417557 1.431241 0.000000 5 C 2.344439 2.791163 2.412200 1.376268 0.000000 6 C 1.395264 2.453192 2.804930 2.457480 1.446598 7 H 3.417532 2.156492 1.089964 2.162368 3.300414 8 H 3.740018 3.329053 2.164972 1.085905 2.164064 9 H 3.184383 3.810920 3.399844 2.149617 1.089611 10 H 2.203967 3.255133 3.636021 3.290510 2.180729 11 S 2.616410 2.426401 3.308907 4.016787 4.274201 12 O 3.939402 3.734525 4.635638 5.419243 5.700832 13 O 2.924845 2.716330 3.010435 3.327013 3.736123 14 C 2.380752 1.505458 2.634689 3.809459 4.212012 15 H 2.427467 2.197678 3.537943 4.570105 4.648326 16 H 3.004568 2.095933 3.154787 4.447903 4.841733 17 C 1.506653 2.472467 3.566235 3.893562 3.505923 18 H 2.150368 3.308503 4.162869 4.132445 3.521344 19 H 2.226872 3.177499 4.426309 4.865068 4.391658 6 7 8 9 10 6 C 0.000000 7 H 3.761739 0.000000 8 H 3.447716 2.581580 0.000000 9 H 2.147290 4.257945 2.522072 0.000000 10 H 1.075240 4.465291 4.264883 2.674248 0.000000 11 S 3.881104 4.058488 4.608775 4.958934 4.797232 12 O 5.242813 5.249692 5.934944 6.340299 6.100886 13 O 3.824959 3.810991 3.643170 4.241204 4.873369 14 C 3.686407 3.106137 4.587230 5.165489 4.425201 15 H 3.753879 4.086164 5.471387 5.565876 4.285227 16 H 4.200298 3.358413 5.279222 5.867853 4.738614 17 C 2.598468 4.544654 4.737774 4.093599 3.311844 18 H 2.748928 5.217606 4.863997 3.816263 3.435069 19 H 3.251779 5.329638 5.768639 4.980078 3.695335 11 12 13 14 15 11 S 0.000000 12 O 1.436428 0.000000 13 O 1.444721 2.474490 0.000000 14 C 1.788758 2.667891 2.751163 0.000000 15 H 2.269133 2.882733 3.508181 1.219597 0.000000 16 H 2.865373 3.499707 3.873122 1.127941 1.313306 17 C 1.939912 2.962583 2.594743 2.538166 2.291571 18 H 2.610832 3.522941 2.825664 3.569184 3.392471 19 H 2.586392 3.213020 3.552510 2.932231 2.206495 16 17 18 19 16 H 0.000000 17 C 3.341648 0.000000 18 H 4.431817 1.105536 0.000000 19 H 3.469685 1.096940 1.731046 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726417 0.982256 -0.423858 2 6 0 0.508373 -0.365411 -1.000085 3 6 0 1.383312 -1.355654 -0.609588 4 6 0 2.337788 -1.065708 0.416745 5 6 0 2.683094 0.247951 0.638501 6 6 0 2.036738 1.321142 -0.084777 7 1 0 1.566782 -2.229617 -1.234528 8 1 0 2.614059 -1.865883 1.096880 9 1 0 3.177671 0.548030 1.561864 10 1 0 2.645601 2.054121 -0.582942 11 16 0 -1.558303 -0.103822 0.244039 12 8 0 -2.994495 -0.110080 0.269327 13 8 0 -0.849787 -0.759062 1.319159 14 6 0 -0.940386 -0.404168 -1.407513 15 1 0 -1.216473 0.697859 -1.851055 16 1 0 -0.918693 -0.382999 -2.535047 17 6 0 -0.539704 1.545382 0.167605 18 1 0 -0.322224 2.011522 1.146188 19 1 0 -1.033404 2.346520 -0.396057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1824926 0.8307260 0.7833295 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 349.1102986273 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 -0.029021 -0.004216 -0.001645 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.104357963032 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0030 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 -0.005841677 -0.007110606 0.012245079 2 6 -0.006548513 0.030848297 0.025298230 3 6 0.013979176 -0.010878577 -0.028718796 4 6 -0.009889545 0.006071006 0.000675794 5 6 -0.013032290 0.000102198 0.002580795 6 6 0.007253695 -0.023364551 0.003495923 7 1 -0.010077051 -0.005429559 0.013328526 8 1 0.007127259 -0.002406318 -0.004363022 9 1 0.014249257 -0.001560416 -0.009179047 10 1 -0.008609006 0.024841623 0.009635082 11 16 0.020935900 0.003301407 -0.009353291 12 8 0.000145333 0.011151514 -0.007712191 13 8 -0.010051254 -0.007662914 0.001943812 14 6 0.020966412 0.055074575 -0.039476963 15 1 0.006269340 -0.013342926 0.006540905 16 1 -0.016099860 -0.036136746 0.027710763 17 6 -0.009943929 -0.014606865 -0.008684351 18 1 -0.001544260 -0.006226950 0.001991002 19 1 0.000711013 -0.002664195 0.002041749 ------------------------------------------------------------------- Cartesian Forces: Max 0.055074575 RMS 0.015861824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058175656 RMS 0.015631075 Search for a saddle point. Step number 93 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.01077 0.01341 0.01560 0.02044 Eigenvalues --- 0.02339 0.02399 0.02917 0.03150 0.03562 Eigenvalues --- 0.03983 0.05323 0.06732 0.07440 0.07988 Eigenvalues --- 0.08984 0.09646 0.10266 0.10484 0.10796 Eigenvalues --- 0.11790 0.12616 0.14787 0.15502 0.15863 Eigenvalues --- 0.16518 0.18689 0.19808 0.21994 0.25612 Eigenvalues --- 0.26221 0.26333 0.26458 0.26930 0.27480 Eigenvalues --- 0.27839 0.28098 0.29604 0.37013 0.38320 Eigenvalues --- 0.41569 0.48046 0.48610 0.51310 0.52009 Eigenvalues --- 0.52174 0.52765 0.68236 0.70468 1.14845 Eigenvalues --- 7.13548 Eigenvectors required to have negative eigenvalues: D22 D21 D20 D40 D29 1 0.35126 0.30547 0.26322 -0.24143 -0.22577 D30 D39 D37 D6 D26 1 -0.21714 -0.21116 -0.20437 0.19927 0.18253 RFO step: Lambda0=3.775584014D-02 Lambda=-3.57732998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.11256335 RMS(Int)= 0.01556295 Iteration 2 RMS(Cart)= 0.01633170 RMS(Int)= 0.00206985 Iteration 3 RMS(Cart)= 0.00024071 RMS(Int)= 0.00205430 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00205430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80023 -0.03476 0.00000 -0.02516 -0.02509 2.77514 R2 2.63667 -0.00154 0.00000 0.00322 0.00323 2.63989 R3 2.84716 -0.00127 0.00000 -0.00032 -0.00032 2.84685 R4 2.60384 -0.00449 0.00000 -0.00351 -0.00297 2.60087 R5 2.84490 -0.02239 0.00000 -0.02769 -0.02769 2.81722 R6 2.70465 0.00038 0.00000 0.01104 0.01142 2.71608 R7 2.05973 -0.00011 0.00000 0.00059 0.00059 2.06032 R8 2.60077 0.00307 0.00000 -0.00938 -0.00975 2.59102 R9 2.05206 0.00007 0.00000 0.00294 0.00294 2.05500 R10 2.73367 -0.00208 0.00000 -0.00189 -0.00252 2.73116 R11 2.05907 -0.00004 0.00000 -0.00126 -0.00126 2.05781 R12 2.03191 0.00059 0.00000 0.00532 0.00532 2.03723 R13 2.71445 -0.00270 0.00000 -0.00071 -0.00071 2.71374 R14 2.73013 -0.00450 0.00000 -0.00321 -0.00321 2.72692 R15 3.38026 -0.01201 0.00000 -0.01760 -0.01760 3.36267 R16 2.30470 -0.01508 0.00000 0.00011 0.00011 2.30481 R17 2.13150 -0.00881 0.00000 -0.01861 -0.01861 2.11289 R18 2.08916 -0.00406 0.00000 -0.00232 -0.00232 2.08684 R19 2.07292 -0.00284 0.00000 -0.01748 -0.01748 2.05544 A1 2.04158 0.00720 0.00000 -0.00263 -0.00474 2.03684 A2 1.94865 -0.04434 0.00000 -0.00289 -0.00256 1.94608 A3 2.21807 0.03623 0.00000 0.01470 0.01592 2.23398 A4 2.03752 0.01605 0.00000 -0.00124 -0.00737 2.03015 A5 1.84446 -0.05818 0.00000 -0.02202 -0.02365 1.82081 A6 2.30402 0.04023 0.00000 -0.03364 -0.03532 2.26870 A7 2.07270 -0.01258 0.00000 -0.01101 -0.01372 2.05898 A8 2.11840 0.00282 0.00000 -0.02226 -0.02101 2.09739 A9 2.05029 0.00978 0.00000 0.02601 0.02709 2.07738 A10 2.06716 0.00405 0.00000 0.01545 0.01059 2.07776 A11 2.05955 -0.00015 0.00000 -0.00675 -0.00683 2.05272 A12 2.13957 -0.00443 0.00000 -0.02632 -0.02605 2.11352 A13 2.11234 0.00092 0.00000 -0.00053 -0.00482 2.10752 A14 2.10982 -0.00288 0.00000 -0.00439 -0.00255 2.10728 A15 2.00666 0.00195 0.00000 0.01638 0.01825 2.02491 A16 1.94006 -0.00247 0.00000 0.01665 0.01213 1.95219 A17 2.19538 -0.00219 0.00000 -0.04120 -0.04062 2.15476 A18 2.07643 0.00474 0.00000 -0.01048 -0.01154 2.06489 A19 2.06606 -0.00267 0.00000 -0.03324 -0.03368 2.03238 A20 1.94004 -0.00033 0.00000 -0.01369 -0.01404 1.92600 A21 2.02809 0.00649 0.00000 0.07742 0.07709 2.10518 A22 1.64911 -0.03912 0.00000 -0.01754 -0.02033 1.62879 A23 1.86817 -0.00756 0.00000 -0.06859 -0.06765 1.80052 A24 1.82507 0.03704 0.00000 0.15320 0.15039 1.97546 A25 1.67686 -0.00712 0.00000 -0.06866 -0.06989 1.60696 A26 2.75568 -0.00147 0.00000 -0.16882 -0.16776 2.58792 A27 1.18516 0.00601 0.00000 -0.04119 -0.03375 1.15140 A28 1.91747 0.00295 0.00000 -0.01910 -0.01931 1.89816 A29 2.03697 0.00141 0.00000 0.04067 0.04049 2.07745 A30 1.80847 0.00182 0.00000 0.03245 0.03211 1.84058 D1 0.50966 -0.00132 0.00000 0.15119 0.15192 0.66158 D2 -3.03512 0.00474 0.00000 0.03197 0.03193 -3.00319 D3 -2.25550 -0.00738 0.00000 0.12579 0.12705 -2.12845 D4 0.48290 -0.00132 0.00000 0.00658 0.00707 0.48997 D5 -0.80136 0.01541 0.00000 0.00916 0.01130 -0.79006 D6 1.93555 0.01674 0.00000 -0.08593 -0.08428 1.85127 D7 1.89762 0.00136 0.00000 0.03379 0.03520 1.93282 D8 -1.64865 0.00268 0.00000 -0.06130 -0.06037 -1.70903 D9 2.37770 -0.00637 0.00000 -0.06762 -0.06834 2.30936 D10 -1.85444 -0.00081 0.00000 -0.01251 -0.01298 -1.86741 D11 -0.34070 -0.00259 0.00000 -0.09095 -0.09048 -0.43117 D12 1.71035 0.00297 0.00000 -0.03583 -0.03512 1.67523 D13 0.11537 -0.01160 0.00000 -0.16315 -0.16270 -0.04734 D14 -2.71192 -0.01335 0.00000 -0.14129 -0.14132 -2.85325 D15 -2.49291 0.01104 0.00000 -0.01238 -0.01212 -2.50503 D16 0.96299 0.00928 0.00000 0.00947 0.00926 0.97225 D17 -1.04462 0.03636 0.00000 -0.01813 -0.01585 -1.06047 D18 0.66170 0.01543 0.00000 -0.10433 -0.10058 0.56112 D19 1.89954 0.02920 0.00000 -0.12366 -0.13029 1.76925 D20 1.60590 0.02891 0.00000 -0.15172 -0.14904 1.45686 D21 -2.97096 0.00798 0.00000 -0.23792 -0.23377 3.07846 D22 -1.73312 0.02175 0.00000 -0.25725 -0.26348 -1.99661 D23 -0.39971 0.01431 0.00000 0.00661 0.00696 -0.39275 D24 2.55057 0.01083 0.00000 -0.09499 -0.09537 2.45520 D25 2.43981 0.01494 0.00000 -0.02278 -0.02271 2.41710 D26 -0.89309 0.01146 0.00000 -0.12438 -0.12504 -1.01813 D27 0.06927 -0.00037 0.00000 0.17196 0.17173 0.24100 D28 2.84515 -0.00002 0.00000 0.21250 0.21254 3.05769 D29 -2.87173 0.00273 0.00000 0.27594 0.27531 -2.59642 D30 -0.09585 0.00308 0.00000 0.31648 0.31612 0.22028 D31 0.52216 -0.01542 0.00000 -0.17620 -0.17623 0.34593 D32 -2.24572 -0.01499 0.00000 -0.07977 -0.07810 -2.32382 D33 -2.27405 -0.01480 0.00000 -0.21060 -0.21135 -2.48540 D34 1.24126 -0.01437 0.00000 -0.11417 -0.11323 1.12803 D35 -3.11045 -0.02075 0.00000 0.03761 0.04020 -3.07025 D36 1.29312 -0.00692 0.00000 0.11743 0.11659 1.40971 D37 0.55978 -0.00758 0.00000 0.07978 0.07777 0.63755 D38 -0.67880 -0.01789 0.00000 0.05778 0.06055 -0.61825 D39 -2.55841 -0.00406 0.00000 0.13760 0.13693 -2.42147 D40 2.99143 -0.00472 0.00000 0.09996 0.09811 3.08955 Item Value Threshold Converged? Maximum Force 0.058176 0.000450 NO RMS Force 0.015631 0.000300 NO Maximum Displacement 0.377079 0.001800 NO RMS Displacement 0.121941 0.001200 NO Predicted change in Energy= 6.765404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750042 0.628559 -0.669060 2 6 0 0.774667 -0.838930 -0.619160 3 6 0 1.754978 -1.406553 0.162536 4 6 0 2.695235 -0.530633 0.806330 5 6 0 2.898120 0.723305 0.290168 6 6 0 1.987318 1.276937 -0.685908 7 1 0 2.009330 -2.460027 0.043367 8 1 0 3.000072 -0.776473 1.820830 9 1 0 3.544418 1.436811 0.799096 10 1 0 2.401753 1.743859 -1.564789 11 16 0 -1.194020 -0.382084 0.650486 12 8 0 -2.592391 -0.618938 0.875649 13 8 0 -0.355334 -0.322249 1.823237 14 6 0 -0.648749 -1.238448 -0.810933 15 1 0 -1.086689 -0.364415 -1.540201 16 1 0 -0.872997 -1.583027 -1.850696 17 6 0 -0.576936 1.174481 -0.210153 18 1 0 -0.394904 1.987860 0.514260 19 1 0 -1.260006 1.590372 -0.947392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468543 0.000000 3 C 2.417256 1.376319 0.000000 4 C 2.702642 2.411567 1.437286 0.000000 5 C 2.354428 2.788639 2.420611 1.371111 0.000000 6 C 1.396971 2.439645 2.823997 2.448516 1.445265 7 H 3.410677 2.142730 1.090277 2.185209 3.314281 8 H 3.638172 3.303011 2.167303 1.087461 2.145380 9 H 3.258418 3.855122 3.419360 2.142895 1.088945 10 H 2.185035 3.195688 3.650626 3.298735 2.174575 11 S 2.557729 2.386722 3.159782 3.895210 4.254095 12 O 3.887703 3.690519 4.475319 5.288818 5.682439 13 O 2.887462 2.740286 2.896042 3.222343 3.745457 14 C 2.337191 1.490807 2.598808 3.781372 4.200140 15 H 2.262402 2.130288 3.472813 4.453851 4.517973 16 H 2.986910 2.187501 3.315192 4.571609 4.911597 17 C 1.506486 2.459256 3.498351 3.827239 3.539759 18 H 2.135146 3.262404 4.033329 3.997133 3.534589 19 H 2.245629 3.185771 4.393589 4.818520 4.424180 6 7 8 9 10 6 C 0.000000 7 H 3.807522 0.000000 8 H 3.394981 2.641079 0.000000 9 H 2.157627 4.255933 2.497774 0.000000 10 H 1.078057 4.518055 4.262919 2.643466 0.000000 11 S 3.828735 3.866251 4.372146 5.077722 4.728284 12 O 5.196781 5.025748 5.673960 6.472433 6.039870 13 O 3.786980 3.650982 3.386012 4.399002 4.832086 14 C 3.645771 3.047535 4.522554 5.227988 4.332208 15 H 3.587948 4.060125 5.307347 5.492165 4.076107 16 H 4.209220 3.558710 5.397342 5.971129 4.676955 17 C 2.610026 4.467963 4.552593 4.251230 3.321419 18 H 2.760579 5.077970 4.568865 3.987862 3.493318 19 H 3.272878 5.298669 5.604755 5.114322 3.716614 11 12 13 14 15 11 S 0.000000 12 O 1.436049 0.000000 13 O 1.443024 2.447523 0.000000 14 C 1.779446 2.646903 2.804348 0.000000 15 H 2.193387 2.858016 3.442292 1.219655 0.000000 16 H 2.793069 3.364334 3.918587 1.118092 1.275573 17 C 1.882655 2.908157 2.534558 2.487634 2.096921 18 H 2.504751 3.428549 2.655483 3.497090 3.198840 19 H 2.539321 3.159078 3.486106 2.897323 2.050037 16 17 18 19 16 H 0.000000 17 C 3.222249 0.000000 18 H 4.309620 1.104307 0.000000 19 H 3.322077 1.087691 1.744370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718565 1.013271 -0.300985 2 6 0 0.496705 -0.218741 -1.068803 3 6 0 1.269464 -1.302825 -0.719719 4 6 0 2.255676 -1.123959 0.310420 5 6 0 2.721622 0.138330 0.573984 6 6 0 2.038081 1.301543 0.055816 7 1 0 1.360629 -2.151817 -1.397661 8 1 0 2.391586 -1.933187 1.024038 9 1 0 3.409718 0.316645 1.398926 10 1 0 2.626230 2.072596 -0.415103 11 16 0 -1.509361 -0.129371 0.221218 12 8 0 -2.944449 -0.160581 0.263492 13 8 0 -0.819844 -0.882156 1.241120 14 6 0 -0.939213 -0.153376 -1.464244 15 1 0 -1.137136 1.043010 -1.594798 16 1 0 -1.089708 0.170248 -2.523842 17 6 0 -0.546821 1.481872 0.368873 18 1 0 -0.322968 1.720030 1.423703 19 1 0 -1.058712 2.357611 -0.023707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2140057 0.8542606 0.8070271 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 351.4717806948 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998035 -0.062131 -0.005483 0.005897 Ang= -7.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.116563317380 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 1.0034 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 0.001575417 0.005360262 0.003269168 2 6 -0.006096522 0.018540388 0.028348083 3 6 0.026355651 -0.008806550 -0.027400240 4 6 -0.016299033 -0.005465103 0.005898958 5 6 -0.014482940 0.012289835 -0.001477828 6 6 0.014351522 -0.028870629 -0.002397870 7 1 -0.008247710 -0.003128847 0.014149067 8 1 0.012515963 -0.007598323 -0.004898402 9 1 0.008760717 -0.001960460 -0.007793529 10 1 -0.007849450 0.027419331 0.010499485 11 16 -0.003293494 0.000010214 0.005930354 12 8 -0.003467680 0.009542383 -0.008061778 13 8 -0.002776054 -0.012805154 0.004191347 14 6 0.012933372 0.053361224 -0.027863634 15 1 -0.001657445 -0.015579835 -0.008988877 16 1 -0.009138892 -0.040660966 0.021009771 17 6 -0.003001877 -0.003677837 -0.002153981 18 1 -0.000581419 0.001010412 -0.000237576 19 1 0.000399875 0.001019654 -0.002022518 ------------------------------------------------------------------- Cartesian Forces: Max 0.053361224 RMS 0.014986614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018842300 RMS 0.007220197 Search for a saddle point. Step number 94 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00633 0.00831 0.01161 0.01439 0.01969 Eigenvalues --- 0.02319 0.02646 0.02891 0.03151 0.03621 Eigenvalues --- 0.04011 0.05305 0.06495 0.07428 0.07969 Eigenvalues --- 0.08896 0.09569 0.09992 0.10392 0.10699 Eigenvalues --- 0.11658 0.12695 0.14767 0.15761 0.15968 Eigenvalues --- 0.16450 0.18513 0.19815 0.22125 0.25658 Eigenvalues --- 0.26201 0.26318 0.26451 0.26948 0.27450 Eigenvalues --- 0.27777 0.28136 0.29555 0.36878 0.38283 Eigenvalues --- 0.41602 0.48346 0.48657 0.51303 0.51755 Eigenvalues --- 0.52290 0.52912 0.68352 0.70835 1.14725 Eigenvalues --- 6.94596 Eigenvectors required to have negative eigenvalues: D22 D30 D34 D29 D32 1 0.30858 -0.30437 0.28358 -0.26052 0.24200 D28 D20 D21 D40 D3 1 -0.23113 0.21452 0.20902 -0.19921 -0.19339 RFO step: Lambda0=2.338958338D-02 Lambda=-4.76162498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.17227567 RMS(Int)= 0.06707575 Iteration 2 RMS(Cart)= 0.05601474 RMS(Int)= 0.01376418 Iteration 3 RMS(Cart)= 0.01142202 RMS(Int)= 0.00354928 Iteration 4 RMS(Cart)= 0.00023519 RMS(Int)= 0.00354247 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00354247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77514 0.00403 0.00000 0.05193 0.05116 2.82630 R2 2.63989 0.00096 0.00000 -0.02018 -0.01773 2.62216 R3 2.84685 0.00086 0.00000 0.02128 0.02128 2.86813 R4 2.60087 0.00686 0.00000 0.00408 0.00277 2.60363 R5 2.81722 0.01048 0.00000 0.04267 0.04267 2.85989 R6 2.71608 -0.00737 0.00000 -0.00983 -0.01084 2.70523 R7 2.06032 -0.00045 0.00000 0.00351 0.00351 2.06384 R8 2.59102 0.00977 0.00000 0.02960 0.02884 2.61986 R9 2.05500 0.00066 0.00000 0.00401 0.00401 2.05901 R10 2.73116 -0.00681 0.00000 -0.02637 -0.02492 2.70623 R11 2.05781 0.00027 0.00000 0.00348 0.00348 2.06129 R12 2.03723 0.00030 0.00000 0.00143 0.00143 2.03866 R13 2.71374 0.00054 0.00000 0.00039 0.00039 2.71413 R14 2.72692 0.00126 0.00000 0.00106 0.00106 2.72799 R15 3.36267 0.00305 0.00000 0.02243 0.02243 3.38510 R16 2.30481 -0.00520 0.00000 -0.03554 -0.03554 2.26927 R17 2.11289 -0.00517 0.00000 -0.01950 -0.01950 2.09339 R18 2.08684 0.00049 0.00000 0.01485 0.01485 2.10169 R19 2.05544 0.00151 0.00000 0.00852 0.00852 2.06396 A1 2.03684 0.00349 0.00000 -0.04286 -0.04542 1.99142 A2 1.94608 -0.00821 0.00000 -0.01162 -0.01129 1.93479 A3 2.23398 0.00401 0.00000 0.04085 0.04232 2.27630 A4 2.03015 -0.00080 0.00000 -0.03142 -0.03750 1.99265 A5 1.82081 -0.00651 0.00000 -0.02795 -0.02377 1.79704 A6 2.26870 0.01042 0.00000 0.01730 0.01679 2.28548 A7 2.05898 0.00029 0.00000 0.01065 0.00130 2.06028 A8 2.09739 0.00072 0.00000 0.01884 0.01986 2.11725 A9 2.07738 -0.00034 0.00000 0.00570 0.00764 2.08502 A10 2.07776 0.00070 0.00000 -0.03223 -0.03877 2.03899 A11 2.05272 0.00010 0.00000 0.00060 0.00266 2.05537 A12 2.11352 0.00006 0.00000 0.01199 0.01302 2.12654 A13 2.10752 0.00290 0.00000 0.00376 -0.00149 2.10603 A14 2.10728 -0.00200 0.00000 0.00937 0.00908 2.11636 A15 2.02491 0.00012 0.00000 0.01929 0.01879 2.04370 A16 1.95219 0.00040 0.00000 0.03027 0.01544 1.96763 A17 2.15476 0.00056 0.00000 0.06961 0.05461 2.20938 A18 2.06489 0.00236 0.00000 0.04204 0.02560 2.09049 A19 2.03238 0.00368 0.00000 0.03262 0.03276 2.06514 A20 1.92600 -0.00042 0.00000 0.03605 0.03616 1.96216 A21 2.10518 -0.00521 0.00000 -0.08546 -0.08535 2.01983 A22 1.62879 0.00611 0.00000 0.03456 0.03265 1.66144 A23 1.80052 0.00200 0.00000 0.08281 0.08291 1.88343 A24 1.97546 0.00147 0.00000 0.01615 0.01421 1.98967 A25 1.60696 0.00037 0.00000 0.01327 0.01073 1.61770 A26 2.58792 -0.00483 0.00000 -0.08409 -0.08311 2.50481 A27 1.15140 0.00001 0.00000 -0.12618 -0.12676 1.02464 A28 1.89816 0.00132 0.00000 -0.03919 -0.04072 1.85744 A29 2.07745 -0.00322 0.00000 -0.04468 -0.04593 2.03153 A30 1.84058 -0.00017 0.00000 -0.01688 -0.01963 1.82095 D1 0.66158 -0.00508 0.00000 0.19288 0.19373 0.85531 D2 -3.00319 0.00289 0.00000 0.14037 0.14420 -2.85898 D3 -2.12845 -0.00409 0.00000 0.21767 0.21705 -1.91140 D4 0.48997 0.00389 0.00000 0.16517 0.16753 0.65750 D5 -0.79006 0.00857 0.00000 0.00425 0.00561 -0.78445 D6 1.85127 0.01616 0.00000 0.31016 0.31423 2.16550 D7 1.93282 0.00452 0.00000 -0.04207 -0.04186 1.89097 D8 -1.70903 0.01212 0.00000 0.26384 0.26676 -1.44227 D9 2.30936 -0.00010 0.00000 -0.16423 -0.16641 2.14295 D10 -1.86741 -0.00155 0.00000 -0.25263 -0.25262 -2.12003 D11 -0.43117 0.00164 0.00000 -0.11290 -0.11291 -0.54409 D12 1.67523 0.00019 0.00000 -0.20130 -0.19912 1.47611 D13 -0.04734 -0.00143 0.00000 -0.18490 -0.18130 -0.22863 D14 -2.85325 -0.00356 0.00000 -0.30150 -0.29893 3.13101 D15 -2.50503 -0.00422 0.00000 -0.09305 -0.09095 -2.59598 D16 0.97225 -0.00635 0.00000 -0.20965 -0.20858 0.76367 D17 -1.06047 0.01262 0.00000 -0.01272 -0.01117 -1.07164 D18 0.56112 0.01459 0.00000 0.01493 0.01697 0.57809 D19 1.76925 0.01546 0.00000 -0.09078 -0.09117 1.67807 D20 1.45686 0.01600 0.00000 -0.09994 -0.10052 1.35635 D21 3.07846 0.01797 0.00000 -0.07229 -0.07238 3.00608 D22 -1.99661 0.01884 0.00000 -0.17800 -0.18052 -2.17713 D23 -0.39275 0.00626 0.00000 -0.02026 -0.01789 -0.41064 D24 2.45520 0.00939 0.00000 -0.08970 -0.08868 2.36652 D25 2.41710 0.00857 0.00000 0.09755 0.09994 2.51704 D26 -1.01813 0.01170 0.00000 0.02811 0.02915 -0.98898 D27 0.24100 -0.00211 0.00000 0.24147 0.24060 0.48159 D28 3.05769 0.00164 0.00000 0.36261 0.36215 -2.86334 D29 -2.59642 -0.00537 0.00000 0.31573 0.31678 -2.27964 D30 0.22028 -0.00161 0.00000 0.43688 0.43833 0.65861 D31 0.34593 -0.00472 0.00000 -0.21318 -0.21306 0.13287 D32 -2.32382 -0.01135 0.00000 -0.51067 -0.50778 -2.83160 D33 -2.48540 -0.00789 0.00000 -0.32726 -0.32817 -2.81357 D34 1.12803 -0.01453 0.00000 -0.62475 -0.62289 0.50514 D35 -3.07025 -0.00580 0.00000 -0.02622 -0.02526 -3.09550 D36 1.40971 -0.00814 0.00000 -0.11195 -0.11164 1.29807 D37 0.63755 -0.01676 0.00000 0.03681 0.03562 0.67317 D38 -0.61825 -0.00674 0.00000 -0.03074 -0.02983 -0.64808 D39 -2.42147 -0.00908 0.00000 -0.11646 -0.11621 -2.53769 D40 3.08955 -0.01770 0.00000 0.03229 0.03105 3.12059 Item Value Threshold Converged? Maximum Force 0.018842 0.000450 NO RMS Force 0.007220 0.000300 NO Maximum Displacement 0.904526 0.001800 NO RMS Displacement 0.217567 0.001200 NO Predicted change in Energy=-1.376193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751655 0.634740 -0.648414 2 6 0 0.814845 -0.858858 -0.603360 3 6 0 1.733329 -1.357816 0.294257 4 6 0 2.693990 -0.452234 0.847773 5 6 0 2.971527 0.690837 0.114024 6 6 0 1.989438 1.250948 -0.764962 7 1 0 1.868812 -2.433100 0.429043 8 1 0 2.886526 -0.508714 1.918722 9 1 0 3.855875 1.295103 0.320441 10 1 0 2.291516 1.947131 -1.531719 11 16 0 -1.307855 -0.457011 0.546677 12 8 0 -2.722277 -0.674601 0.668742 13 8 0 -0.501740 -0.504868 1.743269 14 6 0 -0.613392 -1.267914 -0.891715 15 1 0 -1.084193 -0.459667 -1.644787 16 1 0 -0.805503 -1.515037 -1.954347 17 6 0 -0.545747 1.139158 -0.043540 18 1 0 -0.260959 1.828679 0.781308 19 1 0 -1.181940 1.743634 -0.693745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495614 0.000000 3 C 2.413006 1.377784 0.000000 4 C 2.681932 2.408800 1.431548 0.000000 5 C 2.347828 2.750904 2.400541 1.386371 0.000000 6 C 1.387589 2.420138 2.827223 2.449110 1.432076 7 H 3.438110 2.157531 1.092135 2.186341 3.327792 8 H 3.529214 3.282584 2.165577 1.089583 2.168659 9 H 3.318274 3.839377 3.397626 2.163618 1.090787 10 H 2.207661 3.303934 3.816862 3.403075 2.179256 11 S 2.619493 2.447432 3.181819 4.013160 4.451725 12 O 3.939223 3.763433 4.523213 5.423786 5.881458 13 O 2.930845 2.713922 2.796907 3.319243 4.018424 14 C 2.354282 1.513386 2.630915 3.824910 4.207121 15 H 2.358139 2.202333 3.536241 4.526321 4.567925 16 H 2.958334 2.209359 3.395086 4.607373 4.838388 17 C 1.517749 2.481266 3.397525 3.717912 3.549231 18 H 2.120137 3.208974 3.790535 3.733458 3.491264 19 H 2.229460 3.281507 4.369661 4.713911 4.360294 6 7 8 9 10 6 C 0.000000 7 H 3.874585 0.000000 8 H 3.332167 2.637830 0.000000 9 H 2.159545 4.226075 2.597671 0.000000 10 H 1.078813 4.817643 4.276769 2.510549 0.000000 11 S 3.938231 3.742991 4.413391 5.457581 4.801573 12 O 5.288054 4.922182 5.748795 6.875546 6.070719 13 O 3.947161 3.326377 3.392808 4.924748 4.953799 14 C 3.624287 3.043583 4.552402 5.292705 4.380024 15 H 3.625948 4.112840 5.335505 5.598715 4.147393 16 H 4.108163 3.698020 5.444670 5.899152 4.664413 17 C 2.638202 4.337564 4.283276 4.419398 3.304173 18 H 2.790880 4.777319 4.082129 4.176772 3.446630 19 H 3.210211 5.292717 5.333899 5.158424 3.578898 11 12 13 14 15 11 S 0.000000 12 O 1.436257 0.000000 13 O 1.443588 2.472691 0.000000 14 C 1.791316 2.689692 2.745514 0.000000 15 H 2.202850 2.842875 3.438055 1.200848 0.000000 16 H 2.761683 3.355734 3.845137 1.107774 1.134593 17 C 1.864650 2.921361 2.428466 2.553032 2.325974 18 H 2.524959 3.512430 2.535505 3.537245 3.435138 19 H 2.529296 3.174409 3.384889 3.071134 2.401785 16 17 18 19 16 H 0.000000 17 C 3.280763 0.000000 18 H 4.354396 1.112168 0.000000 19 H 3.514223 1.092199 1.741039 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760856 0.998991 -0.228810 2 6 0 0.533916 -0.240334 -1.034683 3 6 0 1.237870 -1.338490 -0.591072 4 6 0 2.287143 -1.126387 0.359384 5 6 0 2.854776 0.138008 0.392881 6 6 0 2.098351 1.288882 0.000261 7 1 0 1.151182 -2.306985 -1.088327 8 1 0 2.347960 -1.806473 1.208487 9 1 0 3.810052 0.316640 0.888215 10 1 0 2.608631 2.206967 -0.245851 11 16 0 -1.585931 -0.090852 0.179330 12 8 0 -3.020667 -0.024852 0.182666 13 8 0 -0.938411 -0.967353 1.126119 14 6 0 -0.906090 -0.098088 -1.477950 15 1 0 -1.130160 1.071059 -1.635823 16 1 0 -1.025065 0.333255 -2.491336 17 6 0 -0.474994 1.352648 0.578137 18 1 0 -0.155728 1.388306 1.642898 19 1 0 -0.910328 2.337135 0.393289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3238787 0.8217570 0.7706044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2472842367 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.012983 0.001624 0.010812 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.114335804378 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0033 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 -0.004528774 -0.017969439 0.006243610 2 6 -0.031853822 0.032478748 0.025115736 3 6 0.016542792 -0.013705818 -0.022023148 4 6 -0.014687557 0.003353297 -0.000932045 5 6 -0.003097828 0.008637413 -0.000176015 6 6 0.012171027 -0.011828060 0.000211401 7 1 -0.006289970 0.002079449 0.008247012 8 1 0.017295932 -0.010200145 -0.005490594 9 1 0.000003319 -0.002270503 -0.001267970 10 1 -0.007174057 0.013657848 0.010518762 11 16 0.026336622 -0.002712147 0.009735615 12 8 -0.001224934 0.010487179 -0.010299237 13 8 -0.009356847 -0.018805831 0.012474415 14 6 0.018131364 0.056354528 0.004042435 15 1 0.001375794 0.010039272 -0.007730526 16 1 -0.005632405 -0.055794372 0.001889231 17 6 -0.005207606 -0.000094182 -0.030859850 18 1 -0.002968723 -0.004419292 0.001042631 19 1 0.000165672 0.000712055 -0.000741465 ------------------------------------------------------------------- Cartesian Forces: Max 0.056354528 RMS 0.016212317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029772619 RMS 0.011050794 Search for a saddle point. Step number 95 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00608 0.00995 0.01134 0.01378 0.01963 Eigenvalues --- 0.02320 0.02807 0.02859 0.03139 0.03615 Eigenvalues --- 0.04030 0.05338 0.06373 0.07681 0.07997 Eigenvalues --- 0.08919 0.09587 0.10196 0.10860 0.10952 Eigenvalues --- 0.11575 0.12778 0.14586 0.15571 0.15951 Eigenvalues --- 0.16474 0.18247 0.19845 0.22089 0.25686 Eigenvalues --- 0.26163 0.26302 0.26446 0.26967 0.27430 Eigenvalues --- 0.27946 0.28138 0.29579 0.36736 0.38124 Eigenvalues --- 0.41618 0.48025 0.48624 0.50812 0.51248 Eigenvalues --- 0.52383 0.53275 0.68280 0.71159 1.14942 Eigenvalues --- 6.88135 Eigenvectors required to have negative eigenvalues: D16 D34 D15 D33 D8 1 -0.29566 -0.29497 -0.26603 -0.24192 0.22233 D6 D38 D32 D39 D14 1 0.22025 -0.21045 -0.19958 -0.18320 -0.17469 RFO step: Lambda0=3.955513228D-02 Lambda=-4.39654496D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17561639 RMS(Int)= 0.04166766 Iteration 2 RMS(Cart)= 0.06001904 RMS(Int)= 0.00529216 Iteration 3 RMS(Cart)= 0.00229915 RMS(Int)= 0.00488687 Iteration 4 RMS(Cart)= 0.00001366 RMS(Int)= 0.00488686 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00488686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82630 -0.02053 0.00000 0.00666 0.00606 2.83236 R2 2.62216 0.00495 0.00000 0.00605 0.00580 2.62797 R3 2.86813 -0.00659 0.00000 -0.02151 -0.02151 2.84662 R4 2.60363 -0.00082 0.00000 0.00421 0.00401 2.60765 R5 2.85989 -0.02977 0.00000 -0.05365 -0.05365 2.80624 R6 2.70523 -0.00125 0.00000 0.00479 0.00518 2.71041 R7 2.06384 -0.00181 0.00000 0.00423 0.00423 2.06807 R8 2.61986 0.00359 0.00000 -0.02589 -0.02539 2.59448 R9 2.05901 -0.00181 0.00000 -0.00384 -0.00384 2.05517 R10 2.70623 -0.00212 0.00000 0.00947 0.00965 2.71589 R11 2.06129 -0.00150 0.00000 0.00046 0.00046 2.06174 R12 2.03866 -0.00067 0.00000 0.00014 0.00014 2.03880 R13 2.71413 -0.00126 0.00000 0.00038 0.00038 2.71451 R14 2.72799 0.00574 0.00000 -0.00012 -0.00012 2.72786 R15 3.38510 -0.00154 0.00000 -0.02623 -0.02623 3.35887 R16 2.26927 0.01107 0.00000 0.02133 0.02133 2.29061 R17 2.09339 0.01161 0.00000 0.00837 0.00837 2.10176 R18 2.10169 -0.00273 0.00000 -0.02164 -0.02164 2.08005 R19 2.06396 0.00074 0.00000 0.00154 0.00154 2.06550 A1 1.99142 -0.00284 0.00000 0.02293 0.01751 2.00893 A2 1.93479 -0.01158 0.00000 0.01196 0.01380 1.94859 A3 2.27630 0.01613 0.00000 -0.04011 -0.03710 2.23920 A4 1.99265 0.01773 0.00000 -0.01870 -0.02527 1.96738 A5 1.79704 -0.02680 0.00000 -0.01115 -0.00748 1.78956 A6 2.28548 0.01148 0.00000 0.00120 0.00269 2.28817 A7 2.06028 -0.00637 0.00000 0.04372 0.03604 2.09632 A8 2.11725 0.00227 0.00000 -0.02753 -0.02450 2.09275 A9 2.08502 0.00435 0.00000 -0.02865 -0.02575 2.05927 A10 2.03899 0.00081 0.00000 0.00586 0.00045 2.03944 A11 2.05537 0.00081 0.00000 -0.00042 0.00125 2.05662 A12 2.12654 -0.00092 0.00000 0.00747 0.00995 2.13649 A13 2.10603 0.00106 0.00000 -0.01059 -0.01741 2.08862 A14 2.11636 -0.00189 0.00000 0.00318 0.00338 2.11974 A15 2.04370 0.00185 0.00000 -0.01228 -0.01128 2.03242 A16 1.96763 0.00619 0.00000 -0.00265 -0.00828 1.95935 A17 2.20938 -0.00474 0.00000 -0.00142 -0.00118 2.20820 A18 2.09049 -0.00210 0.00000 -0.01337 -0.01368 2.07681 A19 2.06514 -0.00195 0.00000 -0.01904 -0.01904 2.04609 A20 1.96216 -0.00901 0.00000 -0.03891 -0.03892 1.92324 A21 2.01983 0.00655 0.00000 0.08138 0.08137 2.10121 A22 1.66144 -0.02844 0.00000 0.03786 0.03351 1.69494 A23 1.88343 -0.01677 0.00000 -0.05057 -0.05278 1.83065 A24 1.98967 0.00863 0.00000 0.13687 0.13605 2.12572 A25 1.61770 0.01080 0.00000 0.03160 0.04535 1.66305 A26 2.50481 0.02258 0.00000 -0.06726 -0.08439 2.42041 A27 1.02464 0.01359 0.00000 0.06858 0.08717 1.11181 A28 1.85744 0.00514 0.00000 0.06124 0.05994 1.91738 A29 2.03153 -0.00106 0.00000 0.02186 0.02071 2.05224 A30 1.82095 0.00035 0.00000 0.01896 0.01683 1.83778 D1 0.85531 -0.01497 0.00000 -0.14774 -0.14793 0.70738 D2 -2.85898 -0.00886 0.00000 -0.18004 -0.17896 -3.03794 D3 -1.91140 -0.02276 0.00000 -0.12611 -0.12583 -2.03723 D4 0.65750 -0.01664 0.00000 -0.15841 -0.15686 0.50064 D5 -0.78445 0.01784 0.00000 -0.10715 -0.10269 -0.88714 D6 2.16550 0.01384 0.00000 -0.21405 -0.21272 1.95278 D7 1.89097 0.01866 0.00000 -0.11532 -0.11216 1.77881 D8 -1.44227 0.01466 0.00000 -0.22223 -0.22219 -1.66446 D9 2.14295 -0.00278 0.00000 0.17994 0.17778 2.32073 D10 -2.12003 0.00062 0.00000 0.25852 0.25795 -1.86208 D11 -0.54409 -0.00511 0.00000 0.18509 0.18566 -0.35843 D12 1.47611 -0.00171 0.00000 0.26367 0.26582 1.74194 D13 -0.22863 -0.00006 0.00000 0.24063 0.24102 0.01238 D14 3.13101 -0.00190 0.00000 0.30883 0.30902 -2.84315 D15 -2.59598 0.00644 0.00000 0.29314 0.29309 -2.30289 D16 0.76367 0.00460 0.00000 0.36135 0.36109 1.12476 D17 -1.07164 -0.00156 0.00000 0.01466 0.00598 -1.06566 D18 0.57809 -0.00153 0.00000 0.05472 0.05665 0.63474 D19 1.67807 0.00902 0.00000 0.13205 0.14355 1.82162 D20 1.35635 0.00491 0.00000 -0.03688 -0.04873 1.30762 D21 3.00608 0.00495 0.00000 0.00318 0.00194 3.00801 D22 -2.17713 0.01549 0.00000 0.08051 0.08884 -2.08829 D23 -0.41064 0.00802 0.00000 -0.11562 -0.11560 -0.52624 D24 2.36652 0.00978 0.00000 -0.07781 -0.07911 2.28741 D25 2.51704 0.00958 0.00000 -0.18261 -0.18236 2.33469 D26 -0.98898 0.01135 0.00000 -0.14481 -0.14587 -1.13485 D27 0.48159 -0.00919 0.00000 -0.14400 -0.14670 0.33490 D28 -2.86334 -0.00297 0.00000 -0.26119 -0.26304 -3.12639 D29 -2.27964 -0.01144 0.00000 -0.18168 -0.18292 -2.46256 D30 0.65861 -0.00523 0.00000 -0.29887 -0.29927 0.35934 D31 0.13287 -0.00263 0.00000 0.22708 0.22678 0.35965 D32 -2.83160 0.00148 0.00000 0.32453 0.32615 -2.50545 D33 -2.81357 -0.00818 0.00000 0.33780 0.33574 -2.47783 D34 0.50514 -0.00407 0.00000 0.43525 0.43511 0.94025 D35 -3.09550 -0.01871 0.00000 0.08934 0.08335 -3.01216 D36 1.29807 -0.00076 0.00000 0.13376 0.12712 1.42519 D37 0.67317 -0.01792 0.00000 -0.22656 -0.21393 0.45924 D38 -0.64808 -0.02516 0.00000 0.10889 0.10289 -0.54519 D39 -2.53769 -0.00721 0.00000 0.15330 0.14667 -2.39102 D40 3.12059 -0.02437 0.00000 -0.20702 -0.19438 2.92621 Item Value Threshold Converged? Maximum Force 0.029773 0.000450 NO RMS Force 0.011051 0.000300 NO Maximum Displacement 0.857597 0.001800 NO RMS Displacement 0.217895 0.001200 NO Predicted change in Energy= 7.907860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779436 0.624303 -0.722119 2 6 0 0.795527 -0.874295 -0.701977 3 6 0 1.776518 -1.385767 0.122763 4 6 0 2.633085 -0.500146 0.857030 5 6 0 2.897251 0.720848 0.287515 6 6 0 2.032280 1.227555 -0.742326 7 1 0 2.084237 -2.431085 0.021396 8 1 0 2.768279 -0.689318 1.919434 9 1 0 3.550358 1.446707 0.774262 10 1 0 2.462730 1.786354 -1.558694 11 16 0 -1.195794 -0.414221 0.654917 12 8 0 -2.577444 -0.721442 0.900010 13 8 0 -0.324849 -0.326796 1.802773 14 6 0 -0.644130 -1.213845 -0.833554 15 1 0 -1.094519 -0.375436 -1.584220 16 1 0 -1.073097 -1.587554 -1.789237 17 6 0 -0.512444 1.173514 -0.175719 18 1 0 -0.301520 1.979355 0.543799 19 1 0 -1.222000 1.601677 -0.888384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498820 0.000000 3 C 2.397578 1.379907 0.000000 4 C 2.682184 2.438670 1.434287 0.000000 5 C 2.348152 2.817946 2.391863 1.372937 0.000000 6 C 1.390661 2.439048 2.764641 2.429786 1.437185 7 H 3.404514 2.146541 1.094375 2.174406 3.265959 8 H 3.557934 3.285995 2.167177 1.087550 2.160639 9 H 3.254767 3.892997 3.404977 2.153712 1.091028 10 H 2.209909 3.254625 3.655207 3.330590 2.175454 11 S 2.622269 2.453200 3.172023 3.835172 4.263376 12 O 3.963707 3.737199 4.472407 5.215403 5.694527 13 O 2.915324 2.797994 2.891297 3.110282 3.711535 14 C 2.327606 1.484998 2.608379 3.756006 4.188223 15 H 2.292249 2.144641 3.489615 4.457610 4.543067 16 H 3.076188 2.276538 3.437552 4.681983 5.040364 17 C 1.506366 2.486213 3.446499 3.709725 3.470664 18 H 2.146434 3.301331 3.977381 3.854601 3.446978 19 H 2.233529 3.199312 4.351821 4.725020 4.373423 6 7 8 9 10 6 C 0.000000 7 H 3.737862 0.000000 8 H 3.361706 2.665372 0.000000 9 H 2.156995 4.213500 2.546698 0.000000 10 H 1.078889 4.519594 4.280151 2.596339 0.000000 11 S 3.881774 3.902268 4.169959 5.099338 4.809096 12 O 5.267391 5.042431 5.442151 6.501280 6.143096 13 O 3.801262 3.661288 3.116484 4.384105 4.851336 14 C 3.623800 3.107508 4.415723 5.220856 4.379453 15 H 3.613203 4.111957 5.224492 5.518834 4.162693 16 H 4.320211 3.736134 5.414539 6.095457 4.892696 17 C 2.607601 4.446880 4.315432 4.181322 3.337642 18 H 2.768744 5.041500 4.293932 3.895355 3.478334 19 H 3.278969 5.293588 5.390253 5.056066 3.749754 11 12 13 14 15 11 S 0.000000 12 O 1.436458 0.000000 13 O 1.443524 2.458640 0.000000 14 C 1.777436 2.642992 2.799825 0.000000 15 H 2.241761 2.913792 3.473683 1.212138 0.000000 16 H 2.713974 3.200822 3.879680 1.112205 1.229520 17 C 1.917765 3.002045 2.490090 2.479833 2.173001 18 H 2.557592 3.549792 2.627525 3.494426 3.271445 19 H 2.538958 3.229933 3.430191 2.874735 2.099861 16 17 18 19 16 H 0.000000 17 C 3.246731 0.000000 18 H 4.331423 1.100716 0.000000 19 H 3.317364 1.093016 1.743867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771551 1.045826 -0.246870 2 6 0 0.502885 -0.113994 -1.157417 3 6 0 1.252294 -1.227609 -0.837428 4 6 0 2.155169 -1.191553 0.276437 5 6 0 2.717136 0.023743 0.580093 6 6 0 2.106895 1.230931 0.094496 7 1 0 1.368724 -2.034991 -1.566972 8 1 0 2.110548 -2.008488 0.992951 9 1 0 3.424740 0.134006 1.403186 10 1 0 2.738912 2.051618 -0.207212 11 16 0 -1.528256 -0.124994 0.218278 12 8 0 -2.963088 -0.190344 0.238243 13 8 0 -0.816158 -0.951277 1.163759 14 6 0 -0.944614 0.036732 -1.452795 15 1 0 -1.125990 1.233388 -1.519098 16 1 0 -1.305818 0.426984 -2.429644 17 6 0 -0.454837 1.431699 0.538123 18 1 0 -0.193354 1.563970 1.599116 19 1 0 -0.970574 2.351739 0.251369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2140679 0.8498006 0.8096140 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 351.2899679178 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 -0.030620 -0.002658 -0.000408 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.122196216697 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0035 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 -0.005782547 -0.013121170 0.006762396 2 6 -0.011118621 0.038630535 0.034739592 3 6 0.016707071 -0.021931027 -0.023356335 4 6 -0.013487875 -0.000662408 -0.001058714 5 6 -0.010093651 0.008701093 0.000893036 6 6 0.014917946 -0.009282351 -0.001552407 7 1 -0.009606016 -0.002490053 0.013232094 8 1 0.015471833 -0.008631644 -0.003961324 9 1 0.006647990 -0.003481216 -0.006903180 10 1 -0.009660382 0.020550832 0.009809885 11 16 0.022349130 0.010248594 0.000429982 12 8 -0.003278828 0.011795955 -0.008784608 13 8 -0.005910270 -0.016398497 0.007398544 14 6 0.002673729 0.040898450 -0.025025406 15 1 0.002494914 -0.005555115 -0.005510314 16 1 -0.000966342 -0.043601916 0.017339525 17 6 -0.013639512 -0.005149237 -0.015315813 18 1 0.000348066 -0.001976374 0.001364418 19 1 0.001933366 0.001455547 -0.000501370 ------------------------------------------------------------------- Cartesian Forces: Max 0.043601916 RMS 0.014866339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032318817 RMS 0.010358502 Search for a saddle point. Step number 96 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.00904 0.01143 0.01304 0.01877 Eigenvalues --- 0.02351 0.02794 0.03036 0.03160 0.03596 Eigenvalues --- 0.04180 0.05360 0.06615 0.07639 0.08085 Eigenvalues --- 0.08934 0.09735 0.10061 0.10683 0.10815 Eigenvalues --- 0.11490 0.12708 0.14626 0.15683 0.16236 Eigenvalues --- 0.16438 0.18187 0.19828 0.22107 0.25699 Eigenvalues --- 0.26191 0.26311 0.26444 0.26941 0.27457 Eigenvalues --- 0.27888 0.28108 0.29546 0.36742 0.38476 Eigenvalues --- 0.41622 0.48316 0.48652 0.50827 0.51397 Eigenvalues --- 0.52336 0.52755 0.68320 0.71626 1.15099 Eigenvalues --- 6.89194 Eigenvectors required to have negative eigenvalues: D37 D40 A26 A24 D8 1 0.43369 0.42952 0.27108 -0.25505 0.22693 D26 D6 D20 D16 D7 1 0.20583 0.20518 0.17747 -0.17318 0.16250 RFO step: Lambda0=1.443093263D-02 Lambda=-5.52207164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.06313049 RMS(Int)= 0.03208967 Iteration 2 RMS(Cart)= 0.04596110 RMS(Int)= 0.00675872 Iteration 3 RMS(Cart)= 0.00341518 RMS(Int)= 0.00654619 Iteration 4 RMS(Cart)= 0.00008594 RMS(Int)= 0.00654605 Iteration 5 RMS(Cart)= 0.00000296 RMS(Int)= 0.00654604 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00654604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83236 -0.01438 0.00000 -0.00050 -0.00047 2.83189 R2 2.62797 0.00663 0.00000 0.00444 0.00424 2.63221 R3 2.84662 0.00243 0.00000 -0.01186 -0.01186 2.83476 R4 2.60765 0.00205 0.00000 -0.00223 -0.00213 2.60552 R5 2.80624 -0.01498 0.00000 -0.03601 -0.03601 2.77023 R6 2.71041 -0.00234 0.00000 0.00693 0.00700 2.71741 R7 2.06807 -0.00155 0.00000 -0.00214 -0.00214 2.06592 R8 2.59448 0.01075 0.00000 -0.00231 -0.00224 2.59223 R9 2.05517 -0.00045 0.00000 -0.00003 -0.00003 2.05514 R10 2.71589 -0.00083 0.00000 0.01088 0.01082 2.72670 R11 2.06174 -0.00142 0.00000 -0.00237 -0.00237 2.05937 R12 2.03880 -0.00063 0.00000 -0.00073 -0.00073 2.03808 R13 2.71451 -0.00087 0.00000 0.00438 0.00438 2.71889 R14 2.72786 0.00132 0.00000 -0.00306 -0.00306 2.72481 R15 3.35887 -0.00235 0.00000 -0.02440 -0.02440 3.33447 R16 2.29061 -0.00136 0.00000 0.00044 0.00044 2.29105 R17 2.10176 0.00012 0.00000 -0.01953 -0.01953 2.08223 R18 2.08005 -0.00049 0.00000 0.00384 0.00384 2.08389 R19 2.06550 -0.00036 0.00000 -0.00320 -0.00320 2.06231 A1 2.00893 0.00165 0.00000 -0.03287 -0.03282 1.97611 A2 1.94859 -0.01767 0.00000 0.00577 0.00582 1.95441 A3 2.23920 0.01628 0.00000 0.02075 0.02059 2.25979 A4 1.96738 0.01519 0.00000 0.01873 0.01826 1.98563 A5 1.78956 -0.03232 0.00000 -0.00156 -0.00210 1.78745 A6 2.28817 0.01962 0.00000 -0.04609 -0.04601 2.24217 A7 2.09632 -0.00887 0.00000 -0.00789 -0.00793 2.08839 A8 2.09275 0.00344 0.00000 -0.00776 -0.00809 2.08466 A9 2.05927 0.00534 0.00000 0.00458 0.00406 2.06333 A10 2.03944 0.00359 0.00000 -0.00621 -0.00653 2.03291 A11 2.05662 -0.00048 0.00000 -0.00345 -0.00412 2.05250 A12 2.13649 -0.00276 0.00000 -0.00765 -0.00815 2.12833 A13 2.08862 0.00251 0.00000 0.00356 0.00366 2.09228 A14 2.11974 -0.00208 0.00000 0.00517 0.00510 2.12484 A15 2.03242 0.00066 0.00000 -0.00783 -0.00785 2.02457 A16 1.95935 0.00095 0.00000 0.00091 0.00057 1.95992 A17 2.20820 -0.00288 0.00000 0.01139 0.01119 2.21938 A18 2.07681 0.00142 0.00000 -0.02152 -0.02152 2.05529 A19 2.04609 0.00023 0.00000 0.00165 0.00154 2.04763 A20 1.92324 -0.00194 0.00000 -0.00824 -0.00833 1.91491 A21 2.10121 0.00012 0.00000 -0.00724 -0.00733 2.09388 A22 1.69494 -0.02959 0.00000 0.05778 0.05076 1.74571 A23 1.83065 -0.00911 0.00000 -0.05325 -0.05867 1.77198 A24 2.12572 0.01657 0.00000 0.17316 0.16864 2.29436 A25 1.66305 0.00205 0.00000 0.03132 0.04815 1.71119 A26 2.42041 0.01203 0.00000 -0.16978 -0.18062 2.23980 A27 1.11181 0.00876 0.00000 0.10497 0.12759 1.23940 A28 1.91738 -0.00018 0.00000 -0.00774 -0.00774 1.90965 A29 2.05224 -0.00213 0.00000 0.01085 0.01085 2.06309 A30 1.83778 0.00100 0.00000 0.00519 0.00519 1.84297 D1 0.70738 -0.00743 0.00000 0.03864 0.03895 0.74632 D2 -3.03794 0.00240 0.00000 -0.01225 -0.01254 -3.05048 D3 -2.03723 -0.01209 0.00000 0.04662 0.04669 -1.99054 D4 0.50064 -0.00225 0.00000 -0.00427 -0.00480 0.49584 D5 -0.88714 0.01744 0.00000 -0.02529 -0.02518 -0.91232 D6 1.95278 0.01583 0.00000 -0.06420 -0.06439 1.88839 D7 1.77881 0.01293 0.00000 -0.04235 -0.04229 1.73651 D8 -1.66446 0.01131 0.00000 -0.08126 -0.08151 -1.74597 D9 2.32073 -0.00217 0.00000 -0.05227 -0.05236 2.26837 D10 -1.86208 -0.00252 0.00000 -0.04377 -0.04387 -1.90595 D11 -0.35843 -0.00168 0.00000 -0.02694 -0.02685 -0.38528 D12 1.74194 -0.00203 0.00000 -0.01845 -0.01836 1.72358 D13 0.01238 -0.00622 0.00000 -0.03660 -0.03679 -0.02441 D14 -2.84315 -0.00676 0.00000 0.00703 0.00665 -2.83651 D15 -2.30289 0.00468 0.00000 0.00023 0.00025 -2.30264 D16 1.12476 0.00414 0.00000 0.04387 0.04369 1.16845 D17 -1.06566 0.01677 0.00000 0.01627 0.00217 -1.06349 D18 0.63474 0.00904 0.00000 0.05695 0.05465 0.68938 D19 1.82162 0.01484 0.00000 0.15692 0.17253 1.99414 D20 1.30762 0.02016 0.00000 -0.00861 -0.02217 1.28545 D21 3.00801 0.01243 0.00000 0.03208 0.03031 3.03832 D22 -2.08829 0.01823 0.00000 0.13204 0.14819 -1.94011 D23 -0.52624 0.01272 0.00000 0.01791 0.01770 -0.50854 D24 2.28741 0.01328 0.00000 -0.03771 -0.03780 2.24961 D25 2.33469 0.01300 0.00000 -0.02685 -0.02714 2.30755 D26 -1.13485 0.01356 0.00000 -0.08247 -0.08264 -1.21748 D27 0.33490 -0.00434 0.00000 -0.00476 -0.00479 0.33010 D28 -3.12639 -0.00020 0.00000 -0.00287 -0.00283 -3.12922 D29 -2.46256 -0.00547 0.00000 0.05274 0.05248 -2.41009 D30 0.35934 -0.00133 0.00000 0.05462 0.05443 0.41377 D31 0.35965 -0.00805 0.00000 0.01923 0.01936 0.37901 D32 -2.50545 -0.00575 0.00000 0.04894 0.04869 -2.45675 D33 -2.47783 -0.01147 0.00000 0.01522 0.01533 -2.46251 D34 0.94025 -0.00917 0.00000 0.04493 0.04466 0.98492 D35 -3.01216 -0.01823 0.00000 -0.12569 -0.13900 3.13203 D36 1.42519 -0.00540 0.00000 -0.08404 -0.09596 1.32924 D37 0.45924 -0.01451 0.00000 -0.41375 -0.38860 0.07064 D38 -0.54519 -0.02037 0.00000 -0.14390 -0.15716 -0.70235 D39 -2.39102 -0.00755 0.00000 -0.10225 -0.11412 -2.50514 D40 2.92621 -0.01666 0.00000 -0.43196 -0.40676 2.51945 Item Value Threshold Converged? Maximum Force 0.032319 0.000450 NO RMS Force 0.010359 0.000300 NO Maximum Displacement 0.350208 0.001800 NO RMS Displacement 0.081807 0.001200 NO Predicted change in Energy=-1.752753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779787 0.657785 -0.736000 2 6 0 0.818749 -0.840252 -0.726883 3 6 0 1.778623 -1.366086 0.111670 4 6 0 2.641659 -0.482318 0.847835 5 6 0 2.907485 0.733594 0.271126 6 6 0 2.044793 1.239914 -0.768772 7 1 0 2.089370 -2.406785 -0.013053 8 1 0 2.730868 -0.642548 1.919794 9 1 0 3.559604 1.464447 0.748831 10 1 0 2.505632 1.750567 -1.599454 11 16 0 -1.204281 -0.441001 0.655422 12 8 0 -2.622628 -0.656121 0.765363 13 8 0 -0.428141 -0.512118 1.868534 14 6 0 -0.600913 -1.193000 -0.822412 15 1 0 -1.003801 -0.364842 -1.610879 16 1 0 -1.174691 -1.701050 -1.614105 17 6 0 -0.500219 1.189624 -0.162415 18 1 0 -0.271239 1.957182 0.595529 19 1 0 -1.216752 1.653415 -0.842465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498572 0.000000 3 C 2.410865 1.378779 0.000000 4 C 2.697209 2.435335 1.437990 0.000000 5 C 2.355238 2.799256 2.389228 1.371750 0.000000 6 C 1.392906 2.414960 2.763559 2.436340 1.442909 7 H 3.410168 2.139639 1.093240 2.179386 3.257614 8 H 3.542715 3.271115 2.167854 1.087533 2.154778 9 H 3.253123 3.873197 3.404376 2.154604 1.089774 10 H 2.217717 3.212367 3.629051 3.315645 2.166746 11 S 2.660810 2.482502 3.170041 3.850972 4.293480 12 O 3.944220 3.755500 4.505816 5.267802 5.723437 13 O 3.100219 2.898033 2.947141 3.235180 3.902552 14 C 2.310672 1.465945 2.562159 3.716055 4.149270 15 H 2.234360 2.080661 3.422213 4.398687 4.477349 16 H 3.186716 2.345621 3.436941 4.702232 5.113291 17 C 1.500090 2.485699 3.435098 3.699648 3.465309 18 H 2.136833 3.280623 3.934484 3.807860 3.421504 19 H 2.233558 3.221025 4.358903 4.722903 4.369838 6 7 8 9 10 6 C 0.000000 7 H 3.724448 0.000000 8 H 3.353022 2.694429 0.000000 9 H 2.155965 4.210521 2.548997 0.000000 10 H 1.078505 4.469174 4.261788 2.589819 0.000000 11 S 3.925593 3.893495 4.138195 5.131671 4.863218 12 O 5.266245 5.086618 5.476570 6.535830 6.138694 13 O 4.017512 3.669877 3.162116 4.589407 5.074811 14 C 3.594677 3.060385 4.350110 5.180804 4.349598 15 H 3.546591 4.036122 5.146895 5.453365 4.097708 16 H 4.441726 3.703448 5.372361 6.165824 5.045657 17 C 2.616731 4.434235 4.258213 4.169899 3.378592 18 H 2.782049 4.998705 4.186278 3.865443 3.545653 19 H 3.288478 5.301282 5.337156 5.038007 3.799818 11 12 13 14 15 11 S 0.000000 12 O 1.438775 0.000000 13 O 1.441905 2.460386 0.000000 14 C 1.764525 2.626138 2.781122 0.000000 15 H 2.276425 2.889977 3.529785 1.212371 0.000000 16 H 2.596026 2.974940 3.754953 1.101869 1.347095 17 C 1.955376 2.961784 2.650636 2.474396 2.183577 18 H 2.573992 3.519549 2.782553 3.470286 3.285830 19 H 2.574956 3.145720 3.558224 2.912342 2.170062 16 17 18 19 16 H 0.000000 17 C 3.304288 0.000000 18 H 4.368223 1.102749 0.000000 19 H 3.442330 1.091325 1.747597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794566 1.074145 -0.204059 2 6 0 0.540420 -0.062075 -1.147527 3 6 0 1.256039 -1.202352 -0.849717 4 6 0 2.165180 -1.201133 0.264408 5 6 0 2.738305 0.003273 0.584775 6 6 0 2.140852 1.230634 0.117208 7 1 0 1.372980 -1.977699 -1.611515 8 1 0 2.074059 -2.006125 0.989952 9 1 0 3.448250 0.100053 1.405882 10 1 0 2.801285 2.018242 -0.209403 11 16 0 -1.536398 -0.140299 0.210238 12 8 0 -2.970969 -0.033549 0.184057 13 8 0 -0.962258 -1.128678 1.089193 14 6 0 -0.894023 0.069226 -1.419793 15 1 0 -1.016764 1.272888 -1.497098 16 1 0 -1.441661 0.315143 -2.343769 17 6 0 -0.424090 1.420106 0.599345 18 1 0 -0.156402 1.470994 1.667900 19 1 0 -0.937058 2.358147 0.380409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048356 0.8418716 0.7918746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2275718400 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.017956 0.005227 0.006498 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.108221604777 A.U. after 19 cycles NFock= 18 Conv=0.21D-08 -V/T= 1.0031 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 0.000720180 -0.012855921 0.007961923 2 6 -0.007104315 0.031408551 0.041206637 3 6 0.023937348 -0.018260679 -0.024093689 4 6 -0.018291957 0.000484569 -0.000669018 5 6 -0.011678276 0.008639763 -0.001521340 6 6 0.016002429 -0.009919332 0.000042472 7 1 -0.009600706 -0.003479767 0.014449487 8 1 0.017202601 -0.010172028 -0.003200222 9 1 0.006944378 -0.003295142 -0.006462903 10 1 -0.010277140 0.022474372 0.008695613 11 16 0.019484407 0.021047087 -0.005034015 12 8 -0.000983932 0.009855939 -0.006640205 13 8 -0.003745572 -0.006823745 -0.001437697 14 6 -0.023156117 0.033228806 -0.037425355 15 1 -0.000113875 -0.014013049 -0.002336560 16 1 0.009728870 -0.034819900 0.016986697 17 6 -0.009655467 -0.011293262 -0.000012475 18 1 -0.000424043 -0.001489545 -0.000737163 19 1 0.001011185 -0.000716718 0.000227814 ------------------------------------------------------------------- Cartesian Forces: Max 0.041206637 RMS 0.015090766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040451228 RMS 0.013359838 Search for a saddle point. Step number 97 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00302 0.01081 0.01153 0.01403 0.01932 Eigenvalues --- 0.02432 0.02769 0.03107 0.03511 0.03588 Eigenvalues --- 0.04535 0.05432 0.06980 0.07561 0.08224 Eigenvalues --- 0.08912 0.09877 0.10017 0.10616 0.10708 Eigenvalues --- 0.11428 0.12648 0.14554 0.15752 0.16310 Eigenvalues --- 0.16480 0.18335 0.19823 0.22068 0.25689 Eigenvalues --- 0.26191 0.26313 0.26441 0.26951 0.27436 Eigenvalues --- 0.27893 0.28110 0.29584 0.36824 0.38900 Eigenvalues --- 0.41646 0.48348 0.48669 0.50737 0.51361 Eigenvalues --- 0.52414 0.52753 0.68322 0.72397 1.15524 Eigenvalues --- 6.92677 Eigenvectors required to have negative eigenvalues: D40 D37 D22 D39 D36 1 0.38419 0.36131 -0.33962 0.30084 0.27797 D38 D19 D35 D20 D21 1 0.26423 -0.25849 0.24135 -0.20085 -0.18748 RFO step: Lambda0=4.948209012D-02 Lambda=-3.36214898D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10594229 RMS(Int)= 0.05929328 Iteration 2 RMS(Cart)= 0.04689560 RMS(Int)= 0.01115127 Iteration 3 RMS(Cart)= 0.01608803 RMS(Int)= 0.00248885 Iteration 4 RMS(Cart)= 0.00027601 RMS(Int)= 0.00248392 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00248392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83189 -0.01916 0.00000 0.00887 0.00914 2.84103 R2 2.63221 0.00461 0.00000 0.00725 0.00700 2.63921 R3 2.83476 0.00275 0.00000 0.00464 0.00464 2.83939 R4 2.60552 0.00613 0.00000 0.00386 0.00365 2.60917 R5 2.77023 -0.00088 0.00000 0.01570 0.01570 2.78593 R6 2.71741 -0.00427 0.00000 -0.00638 -0.00671 2.71070 R7 2.06592 -0.00106 0.00000 -0.00323 -0.00323 2.06270 R8 2.59223 0.01085 0.00000 0.02082 0.02107 2.61330 R9 2.05514 -0.00024 0.00000 -0.00383 -0.00383 2.05131 R10 2.72670 -0.00363 0.00000 -0.02421 -0.02396 2.70274 R11 2.05937 -0.00089 0.00000 -0.00054 -0.00054 2.05883 R12 2.03808 -0.00045 0.00000 -0.00047 -0.00047 2.03761 R13 2.71889 -0.00101 0.00000 -0.00736 -0.00736 2.71153 R14 2.72481 -0.00289 0.00000 0.01763 0.01763 2.74243 R15 3.33447 -0.00576 0.00000 0.02187 0.02187 3.35634 R16 2.29105 -0.00801 0.00000 0.05829 0.05829 2.34934 R17 2.08223 -0.00122 0.00000 0.03650 0.03650 2.11873 R18 2.08389 -0.00163 0.00000 0.01241 0.01241 2.09630 R19 2.06231 -0.00111 0.00000 -0.01321 -0.01321 2.04909 A1 1.97611 0.01261 0.00000 -0.00699 -0.00875 1.96736 A2 1.95441 -0.03240 0.00000 0.01216 0.01323 1.96764 A3 2.25979 0.01859 0.00000 -0.00148 -0.00086 2.25893 A4 1.98563 0.00661 0.00000 0.02113 0.01981 2.00544 A5 1.78745 -0.04045 0.00000 -0.04463 -0.04430 1.74315 A6 2.24217 0.03626 0.00000 0.04305 0.04394 2.28610 A7 2.08839 -0.00684 0.00000 -0.00451 -0.00687 2.08152 A8 2.08466 0.00242 0.00000 0.00722 0.00847 2.09313 A9 2.06333 0.00454 0.00000 -0.00009 0.00093 2.06426 A10 2.03291 0.00601 0.00000 0.00272 0.00125 2.03416 A11 2.05250 -0.00166 0.00000 -0.00224 -0.00200 2.05050 A12 2.12833 -0.00407 0.00000 -0.00220 -0.00130 2.12703 A13 2.09228 0.00226 0.00000 0.01945 0.01818 2.11046 A14 2.12484 -0.00339 0.00000 -0.02138 -0.02154 2.10330 A15 2.02457 0.00141 0.00000 0.01350 0.01407 2.03864 A16 1.95992 -0.00311 0.00000 0.02648 0.02447 1.98439 A17 2.21938 -0.00330 0.00000 -0.03126 -0.03194 2.18744 A18 2.05529 0.00598 0.00000 0.02570 0.02590 2.08119 A19 2.04763 0.00309 0.00000 -0.02389 -0.02402 2.02361 A20 1.91491 0.00045 0.00000 0.00225 0.00214 1.91706 A21 2.09388 -0.00209 0.00000 0.03515 0.03505 2.12893 A22 1.74571 -0.03957 0.00000 -0.04795 -0.06028 1.68543 A23 1.77198 0.00142 0.00000 -0.08806 -0.08667 1.68531 A24 2.29436 0.01690 0.00000 0.02102 0.00761 2.30198 A25 1.71119 -0.00983 0.00000 -0.01894 -0.02084 1.69035 A26 2.23980 0.02173 0.00000 0.00481 -0.00684 2.23296 A27 1.23940 0.00546 0.00000 -0.11475 -0.11254 1.12686 A28 1.90965 0.00049 0.00000 -0.03342 -0.03333 1.87632 A29 2.06309 -0.00094 0.00000 0.02405 0.02413 2.08722 A30 1.84297 0.00045 0.00000 -0.00652 -0.00637 1.83661 D1 0.74632 -0.00469 0.00000 0.03625 0.03581 0.78214 D2 -3.05048 0.01280 0.00000 0.07285 0.07257 -2.97791 D3 -1.99054 -0.00719 0.00000 0.02910 0.02858 -1.96196 D4 0.49584 0.01030 0.00000 0.06569 0.06533 0.56117 D5 -0.91232 0.01692 0.00000 0.08349 0.08418 -0.82814 D6 1.88839 0.01664 0.00000 0.16129 0.16001 2.04840 D7 1.73651 0.00481 0.00000 0.09574 0.09645 1.83296 D8 -1.74597 0.00453 0.00000 0.17354 0.17229 -1.57368 D9 2.26837 -0.00142 0.00000 -0.11898 -0.11918 2.14919 D10 -1.90595 -0.00110 0.00000 -0.13811 -0.13844 -2.04439 D11 -0.38528 0.00073 0.00000 -0.12689 -0.12657 -0.51185 D12 1.72358 0.00106 0.00000 -0.14603 -0.14583 1.57775 D13 -0.02441 -0.00762 0.00000 -0.12272 -0.12242 -0.14683 D14 -2.83651 -0.00890 0.00000 -0.13162 -0.13137 -2.96788 D15 -2.30264 0.00987 0.00000 -0.12693 -0.12761 -2.43024 D16 1.16845 0.00859 0.00000 -0.13583 -0.13656 1.03189 D17 -1.06349 0.03822 0.00000 -0.06051 -0.06105 -1.12454 D18 0.68938 0.01878 0.00000 -0.11091 -0.10863 0.58075 D19 1.99414 0.02679 0.00000 -0.34041 -0.34052 1.65362 D20 1.28545 0.03504 0.00000 -0.03745 -0.03908 1.24637 D21 3.03832 0.01560 0.00000 -0.08785 -0.08665 2.95167 D22 -1.94011 0.02361 0.00000 -0.31735 -0.31854 -2.25865 D23 -0.50854 0.01473 0.00000 0.09189 0.09172 -0.41682 D24 2.24961 0.01455 0.00000 0.08688 0.08609 2.33571 D25 2.30755 0.01564 0.00000 0.10207 0.10198 2.40952 D26 -1.21748 0.01546 0.00000 0.09705 0.09634 -1.12114 D27 0.33010 -0.00425 0.00000 0.03896 0.03767 0.36778 D28 -3.12922 -0.00294 0.00000 0.08459 0.08298 -3.04625 D29 -2.41009 -0.00477 0.00000 0.04415 0.04370 -2.36639 D30 0.41377 -0.00346 0.00000 0.08978 0.08900 0.50277 D31 0.37901 -0.01353 0.00000 -0.10848 -0.10871 0.27030 D32 -2.45675 -0.01149 0.00000 -0.16598 -0.16710 -2.62385 D33 -2.46251 -0.01390 0.00000 -0.14528 -0.14605 -2.60855 D34 0.98492 -0.01186 0.00000 -0.20277 -0.20443 0.78048 D35 3.13203 -0.01589 0.00000 0.26428 0.26632 -2.88484 D36 1.32924 -0.00785 0.00000 0.36824 0.36827 1.69751 D37 0.07064 -0.00480 0.00000 0.53043 0.52828 0.59892 D38 -0.70235 -0.01264 0.00000 0.27068 0.27278 -0.42957 D39 -2.50514 -0.00460 0.00000 0.37465 0.37473 -2.13041 D40 2.51945 -0.00155 0.00000 0.53683 0.53473 3.05418 Item Value Threshold Converged? Maximum Force 0.040451 0.000450 NO RMS Force 0.013360 0.000300 NO Maximum Displacement 0.501800 0.001800 NO RMS Displacement 0.135713 0.001200 NO Predicted change in Energy= 2.466176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743731 0.619399 -0.722405 2 6 0 0.816003 -0.881376 -0.670506 3 6 0 1.739516 -1.388461 0.221881 4 6 0 2.654968 -0.492998 0.868190 5 6 0 2.913288 0.700929 0.219949 6 6 0 2.004476 1.219368 -0.755159 7 1 0 1.977840 -2.453617 0.212556 8 1 0 2.794419 -0.605747 1.938783 9 1 0 3.664093 1.389162 0.606742 10 1 0 2.386185 1.824750 -1.561663 11 16 0 -1.210583 -0.471164 0.614647 12 8 0 -2.547970 -0.921662 0.874122 13 8 0 -0.364098 -0.290888 1.779568 14 6 0 -0.605322 -1.210438 -0.882570 15 1 0 -0.861898 -0.254128 -1.634387 16 1 0 -1.184423 -1.467082 -1.807680 17 6 0 -0.555394 1.156931 -0.192338 18 1 0 -0.314362 1.860541 0.630716 19 1 0 -1.216562 1.706888 -0.852779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503410 0.000000 3 C 2.432029 1.380713 0.000000 4 C 2.724013 2.429037 1.434442 0.000000 5 C 2.366782 2.774023 2.396517 1.382898 0.000000 6 C 1.396608 2.415111 2.797424 2.447570 1.430228 7 H 3.441018 2.145136 1.091532 2.175405 3.290331 8 H 3.576062 3.286106 2.161761 1.085508 2.162388 9 H 3.299649 3.859835 3.401074 2.151561 1.089488 10 H 2.203380 3.253114 3.731479 3.368736 2.171394 11 S 2.606986 2.434531 3.114287 3.873919 4.305333 12 O 3.969768 3.701866 4.361863 5.220570 5.734638 13 O 2.883708 2.782837 2.838353 3.160098 3.762628 14 C 2.279013 1.474252 2.598032 3.769533 4.153250 15 H 2.042744 2.034172 3.391135 4.322997 4.313087 16 H 3.041218 2.374430 3.560157 4.780172 5.059919 17 C 1.502543 2.502812 3.452131 3.762101 3.522736 18 H 2.119181 3.238674 3.865433 3.796375 3.454150 19 H 2.245524 3.296006 4.412990 4.773886 4.383875 6 7 8 9 10 6 C 0.000000 7 H 3.798421 0.000000 8 H 3.348488 2.657307 0.000000 9 H 2.153586 4.214948 2.551535 0.000000 10 H 1.078257 4.649626 4.281015 2.554362 0.000000 11 S 3.882122 3.775955 4.220365 5.217599 4.790019 12 O 5.288036 4.823641 5.456594 6.633335 6.149935 13 O 3.783630 3.552126 3.178162 4.519338 4.817033 14 C 3.568086 3.068798 4.459139 5.215734 4.315397 15 H 3.340708 4.038944 5.124434 5.311088 3.857080 16 H 4.300453 3.880015 5.532545 6.123372 4.862708 17 C 2.621755 4.429138 4.343955 4.300759 3.312691 18 H 2.776465 4.903163 4.178293 4.006355 3.478614 19 H 3.259186 5.352471 5.406391 5.104111 3.673717 11 12 13 14 15 11 S 0.000000 12 O 1.434879 0.000000 13 O 1.451232 2.446835 0.000000 14 C 1.776098 2.635002 2.826790 0.000000 15 H 2.286229 3.095328 3.450253 1.243218 0.000000 16 H 2.619200 3.057581 3.863252 1.121183 1.267009 17 C 1.931629 3.070544 2.453810 2.466445 2.040720 18 H 2.498063 3.576158 2.439464 3.435929 3.146794 19 H 2.626269 3.415275 3.412778 2.980821 2.140626 16 17 18 19 16 H 0.000000 17 C 3.144909 0.000000 18 H 4.216143 1.109316 0.000000 19 H 3.314658 1.084334 1.743081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758667 1.055520 -0.209360 2 6 0 0.502786 -0.108083 -1.126308 3 6 0 1.175600 -1.267610 -0.795873 4 6 0 2.170397 -1.230984 0.236919 5 6 0 2.757401 -0.003974 0.486478 6 6 0 2.111807 1.211991 0.098934 7 1 0 1.181068 -2.110516 -1.489359 8 1 0 2.144799 -2.016896 0.985260 9 1 0 3.581751 0.081209 1.193707 10 1 0 2.713347 2.070836 -0.152407 11 16 0 -1.537263 -0.108797 0.202278 12 8 0 -2.961799 -0.277054 0.166713 13 8 0 -0.827644 -0.909516 1.182770 14 6 0 -0.917020 0.128587 -1.444984 15 1 0 -0.866134 1.370175 -1.406781 16 1 0 -1.414484 0.657440 -2.299324 17 6 0 -0.453167 1.442096 0.590423 18 1 0 -0.175084 1.391443 1.663123 19 1 0 -0.892336 2.424371 0.456084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2289624 0.8531724 0.8037757 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 351.5412028463 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.007734 -0.007297 -0.002515 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.135375448688 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0039 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 0.018458177 -0.009927395 0.009631173 2 6 -0.011534099 0.029252040 0.032707295 3 6 0.021840838 -0.014909315 -0.027578273 4 6 -0.021040196 0.005872459 -0.003841722 5 6 -0.006611419 0.004534723 0.004289520 6 6 0.006942702 -0.011320679 -0.003721362 7 1 -0.008886794 -0.001588780 0.012190373 8 1 0.017680665 -0.009734513 -0.002813830 9 1 0.004684247 -0.002460924 -0.005265948 10 1 -0.008007097 0.018807155 0.009679264 11 16 0.019683621 0.012275244 0.001747746 12 8 -0.006055683 0.013553283 -0.009269571 13 8 -0.007044818 -0.018054720 0.004744002 14 6 -0.010379321 0.046276621 -0.024977129 15 1 -0.008340316 -0.020400565 -0.009052384 16 1 0.007737762 -0.039650839 0.017062777 17 6 -0.008113647 -0.001964726 -0.002206469 18 1 -0.000406634 0.001454484 -0.001785898 19 1 -0.000607989 -0.002013554 -0.001539564 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276621 RMS 0.014940949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020371914 RMS 0.008462067 Search for a saddle point. Step number 98 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00738 0.01043 0.01135 0.01492 0.01967 Eigenvalues --- 0.02429 0.02806 0.03125 0.03572 0.03591 Eigenvalues --- 0.04330 0.05282 0.06325 0.07700 0.08009 Eigenvalues --- 0.08895 0.09724 0.09996 0.10703 0.10776 Eigenvalues --- 0.11333 0.12595 0.14567 0.15798 0.16039 Eigenvalues --- 0.16469 0.18333 0.19880 0.22048 0.25619 Eigenvalues --- 0.26169 0.26304 0.26440 0.26930 0.27445 Eigenvalues --- 0.27912 0.28139 0.29543 0.36644 0.38517 Eigenvalues --- 0.41578 0.48287 0.48656 0.51014 0.51341 Eigenvalues --- 0.52447 0.52985 0.68345 0.72320 1.15066 Eigenvalues --- 6.85961 Eigenvectors required to have negative eigenvalues: D22 D20 D40 D39 D38 1 0.38873 0.28163 -0.27426 -0.26492 -0.25783 D37 D36 D35 D21 D19 1 -0.24893 -0.23960 -0.23250 0.22513 0.21210 RFO step: Lambda0=6.287612913D-02 Lambda=-1.26621500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.09502667 RMS(Int)= 0.01658280 Iteration 2 RMS(Cart)= 0.01788700 RMS(Int)= 0.00279943 Iteration 3 RMS(Cart)= 0.00032865 RMS(Int)= 0.00278305 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00278305 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00278305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84103 -0.00703 0.00000 0.04719 0.04672 2.88775 R2 2.63921 -0.00171 0.00000 -0.01116 -0.01087 2.62834 R3 2.83939 0.00504 0.00000 0.02945 0.02945 2.86884 R4 2.60917 0.00004 0.00000 -0.00855 -0.00818 2.60098 R5 2.78593 0.00842 0.00000 0.00095 0.00095 2.78688 R6 2.71070 -0.00380 0.00000 -0.00102 -0.00049 2.71021 R7 2.06270 -0.00049 0.00000 0.00761 0.00761 2.07030 R8 2.61330 0.00298 0.00000 -0.01212 -0.01244 2.60086 R9 2.05131 0.00051 0.00000 0.00159 0.00159 2.05291 R10 2.70274 -0.00303 0.00000 -0.00295 -0.00329 2.69945 R11 2.05883 -0.00020 0.00000 0.00015 0.00015 2.05898 R12 2.03761 0.00048 0.00000 -0.00017 -0.00017 2.03744 R13 2.71153 -0.00029 0.00000 -0.00270 -0.00270 2.70883 R14 2.74243 -0.00254 0.00000 0.00317 0.00317 2.74560 R15 3.35634 -0.00135 0.00000 0.02336 0.02336 3.37970 R16 2.34934 -0.00850 0.00000 0.01482 0.01482 2.36416 R17 2.11873 -0.00900 0.00000 -0.00582 -0.00582 2.11291 R18 2.09630 -0.00049 0.00000 -0.00233 -0.00233 2.09397 R19 2.04909 0.00029 0.00000 -0.00332 -0.00332 2.04578 A1 1.96736 0.01078 0.00000 0.02246 0.01969 1.98705 A2 1.96764 -0.01633 0.00000 -0.00383 -0.00300 1.96464 A3 2.25893 0.00581 0.00000 -0.02179 -0.01977 2.23916 A4 2.00544 -0.00015 0.00000 -0.09145 -0.09108 1.91436 A5 1.74315 -0.01178 0.00000 -0.06011 -0.05874 1.68441 A6 2.28610 0.01666 0.00000 0.05528 0.04625 2.33236 A7 2.08152 -0.00202 0.00000 0.02797 0.02801 2.10953 A8 2.09313 0.00048 0.00000 -0.00619 -0.00650 2.08664 A9 2.06426 0.00190 0.00000 -0.01984 -0.01928 2.04498 A10 2.03416 0.00554 0.00000 0.00602 0.00417 2.03833 A11 2.05050 -0.00077 0.00000 0.01392 0.01083 2.06133 A12 2.12703 -0.00318 0.00000 0.02669 0.02365 2.15068 A13 2.11046 -0.00033 0.00000 -0.02395 -0.02495 2.08551 A14 2.10330 -0.00092 0.00000 0.01286 0.01308 2.11638 A15 2.03864 0.00188 0.00000 0.01783 0.01828 2.05692 A16 1.98439 -0.00206 0.00000 -0.02630 -0.02634 1.95806 A17 2.18744 -0.00138 0.00000 0.00635 0.00626 2.19370 A18 2.08119 0.00350 0.00000 0.02331 0.02309 2.10429 A19 2.02361 -0.00033 0.00000 -0.03970 -0.03979 1.98382 A20 1.91706 -0.00030 0.00000 -0.01517 -0.01524 1.90182 A21 2.12893 0.00050 0.00000 0.07226 0.07219 2.20112 A22 1.68543 -0.01246 0.00000 -0.01375 -0.01278 1.67265 A23 1.68531 0.00334 0.00000 -0.00937 -0.00272 1.68259 A24 2.30198 0.00446 0.00000 0.11894 0.11193 2.41390 A25 1.69035 0.00037 0.00000 0.07875 0.07871 1.76906 A26 2.23296 0.00823 0.00000 -0.13523 -0.13214 2.10082 A27 1.12686 0.00046 0.00000 -0.10863 -0.09601 1.03085 A28 1.87632 0.00098 0.00000 -0.01028 -0.01028 1.86603 A29 2.08722 -0.00197 0.00000 0.00647 0.00647 2.09369 A30 1.83661 0.00020 0.00000 -0.00986 -0.00986 1.82675 D1 0.78214 -0.00673 0.00000 0.10944 0.10664 0.88878 D2 -2.97791 0.00508 0.00000 0.04002 0.04651 -2.93141 D3 -1.96196 -0.00881 0.00000 0.12180 0.11834 -1.84362 D4 0.56117 0.00300 0.00000 0.05238 0.05821 0.61938 D5 -0.82814 0.01138 0.00000 -0.07583 -0.07434 -0.90248 D6 2.04840 0.01214 0.00000 -0.05835 -0.05823 1.99017 D7 1.83296 0.00791 0.00000 -0.08267 -0.08103 1.75193 D8 -1.57368 0.00866 0.00000 -0.06519 -0.06492 -1.63860 D9 2.14919 0.00355 0.00000 0.04833 0.04809 2.19729 D10 -2.04439 0.00327 0.00000 0.03101 0.03077 -2.01362 D11 -0.51185 0.00110 0.00000 0.04944 0.04967 -0.46218 D12 1.57775 0.00083 0.00000 0.03211 0.03235 1.61010 D13 -0.14683 -0.00090 0.00000 -0.05227 -0.04969 -0.19652 D14 -2.96788 -0.00252 0.00000 -0.05549 -0.05417 -3.02205 D15 -2.43024 -0.00098 0.00000 0.12832 0.13071 -2.29953 D16 1.03189 -0.00261 0.00000 0.12510 0.12624 1.15813 D17 -1.12454 0.01695 0.00000 -0.07280 -0.06911 -1.19365 D18 0.58075 0.01612 0.00000 0.00410 0.00869 0.58945 D19 1.65362 0.01837 0.00000 -0.19830 -0.20323 1.45038 D20 1.24637 0.01895 0.00000 -0.25538 -0.25392 0.99245 D21 2.95167 0.01812 0.00000 -0.17848 -0.17612 2.77556 D22 -2.25865 0.02037 0.00000 -0.38088 -0.38804 -2.64669 D23 -0.41682 0.00810 0.00000 -0.02845 -0.02753 -0.44435 D24 2.33571 0.01150 0.00000 0.09846 0.09809 2.43379 D25 2.40952 0.00946 0.00000 -0.02296 -0.02108 2.38845 D26 -1.12114 0.01285 0.00000 0.10395 0.10454 -1.01660 D27 0.36778 -0.00407 0.00000 0.07841 0.07786 0.44564 D28 -3.04625 -0.00107 0.00000 0.11039 0.10982 -2.93643 D29 -2.36639 -0.00832 0.00000 -0.05115 -0.05139 -2.41778 D30 0.50277 -0.00532 0.00000 -0.01917 -0.01944 0.48333 D31 0.27030 -0.00769 0.00000 -0.04055 -0.04157 0.22872 D32 -2.62385 -0.00765 0.00000 -0.05465 -0.05447 -2.67832 D33 -2.60855 -0.01017 0.00000 -0.07095 -0.07196 -2.68052 D34 0.78048 -0.01014 0.00000 -0.08506 -0.08486 0.69562 D35 -2.88484 -0.01420 0.00000 0.19603 0.20056 -2.68427 D36 1.69751 -0.01594 0.00000 0.19704 0.19528 1.89279 D37 0.59892 -0.01467 0.00000 0.23801 0.23520 0.83412 D38 -0.42957 -0.01454 0.00000 0.20002 0.20458 -0.22499 D39 -2.13041 -0.01629 0.00000 0.20103 0.19930 -1.93111 D40 3.05418 -0.01502 0.00000 0.24200 0.23922 -2.98978 Item Value Threshold Converged? Maximum Force 0.020372 0.000450 NO RMS Force 0.008462 0.000300 NO Maximum Displacement 0.464041 0.001800 NO RMS Displacement 0.106574 0.001200 NO Predicted change in Energy= 4.385903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763202 0.579232 -0.745223 2 6 0 0.821674 -0.947563 -0.719361 3 6 0 1.691090 -1.361637 0.264043 4 6 0 2.560582 -0.427533 0.918494 5 6 0 2.893081 0.707947 0.215375 6 6 0 2.012036 1.188976 -0.800961 7 1 0 1.942634 -2.424414 0.350515 8 1 0 2.705403 -0.527633 1.990485 9 1 0 3.688490 1.370631 0.554974 10 1 0 2.391824 1.770506 -1.625598 11 16 0 -1.175838 -0.538047 0.604302 12 8 0 -2.428314 -1.152053 0.934568 13 8 0 -0.342457 -0.254787 1.760239 14 6 0 -0.613873 -1.174120 -0.969928 15 1 0 -0.784425 -0.181370 -1.711892 16 1 0 -1.311860 -1.221522 -1.842122 17 6 0 -0.523593 1.123094 -0.151021 18 1 0 -0.234368 1.845842 0.637543 19 1 0 -1.221383 1.664862 -0.776765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528133 0.000000 3 C 2.376251 1.376382 0.000000 4 C 2.648037 2.444750 1.434180 0.000000 5 C 2.340021 2.811614 2.393811 1.376317 0.000000 6 C 1.390856 2.447125 2.782601 2.422918 1.428485 7 H 3.407872 2.140625 1.095557 2.166101 3.276171 8 H 3.532901 3.326867 2.169100 1.086351 2.170921 9 H 3.297595 3.900845 3.396990 2.153536 1.089565 10 H 2.201500 3.267191 3.724526 3.366342 2.183912 11 S 2.613313 2.431016 3.002225 3.751235 4.273157 12 O 4.000603 3.652358 4.178878 5.041257 5.682789 13 O 2.862762 2.825518 2.756634 3.027542 3.712435 14 C 2.240775 1.474756 2.621202 3.768381 4.152812 15 H 1.976895 2.037578 3.380167 4.262464 4.246092 16 H 2.958341 2.426440 3.670595 4.821537 5.063366 17 C 1.518125 2.533846 3.354250 3.613923 3.461251 18 H 2.124027 3.280172 3.759630 3.613712 3.354694 19 H 2.262337 3.316948 4.327295 4.642766 4.339222 6 7 8 9 10 6 C 0.000000 7 H 3.793060 0.000000 8 H 3.349578 2.620896 0.000000 9 H 2.163806 4.182366 2.574987 0.000000 10 H 1.078166 4.658771 4.296025 2.568294 0.000000 11 S 3.888433 3.653445 4.121365 5.225627 4.798967 12 O 5.311232 4.589685 5.278250 6.627467 6.191085 13 O 3.766674 3.451991 3.068699 4.510342 4.800208 14 C 3.536689 3.137281 4.494395 5.226032 4.258514 15 H 3.244663 4.089208 5.099647 5.249224 3.729052 16 H 4.235894 4.104428 5.595423 6.121178 4.766171 17 C 2.618430 4.349555 4.211575 4.278007 3.330642 18 H 2.747198 4.801751 4.013240 3.952399 3.467617 19 H 3.268341 5.291875 5.280564 5.095778 3.713078 11 12 13 14 15 11 S 0.000000 12 O 1.433449 0.000000 13 O 1.452911 2.416117 0.000000 14 C 1.788462 2.630550 2.893554 0.000000 15 H 2.375958 3.263180 3.500917 1.251060 0.000000 16 H 2.543743 2.993543 3.853741 1.118103 1.173483 17 C 1.937867 3.159551 2.363108 2.440483 2.050849 18 H 2.563279 3.726795 2.384277 3.442116 3.151507 19 H 2.600428 3.510035 3.300598 2.909674 2.115176 16 17 18 19 16 H 0.000000 17 C 2.996400 0.000000 18 H 4.088820 1.108083 0.000000 19 H 3.078049 1.082580 1.734134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807455 1.048703 -0.094043 2 6 0 0.464668 0.052843 -1.201270 3 6 0 1.052654 -1.161845 -0.930656 4 6 0 2.035092 -1.288993 0.106417 5 6 0 2.744041 -0.155033 0.431648 6 6 0 2.166819 1.128928 0.189106 7 1 0 1.006139 -1.962884 -1.676591 8 1 0 1.999377 -2.170812 0.739882 9 1 0 3.628962 -0.203828 1.065435 10 1 0 2.794429 1.989501 0.021886 11 16 0 -1.522009 -0.100892 0.191325 12 8 0 -2.923926 -0.382269 0.090174 13 8 0 -0.811876 -0.992116 1.092646 14 6 0 -0.931665 0.487799 -1.390931 15 1 0 -0.735190 1.698737 -1.145623 16 1 0 -1.490571 1.284000 -1.942150 17 6 0 -0.364137 1.313761 0.834300 18 1 0 -0.009668 1.115998 1.865362 19 1 0 -0.804472 2.301657 0.880619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2268248 0.8721442 0.8235434 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 352.8289216449 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\zh3615\Desktop\year3computational\exercise 3\che3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997196 -0.073367 -0.006408 0.013261 Ang= -8.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.180203963723 A.U. after 19 cycles NFock= 18 Conv=0.86D-08 -V/T= 1.0052 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 0.002964037 -0.007535154 0.007492931 2 6 -0.020614989 0.049706257 0.031591940 3 6 0.023180987 -0.028238382 -0.021078081 4 6 -0.011037960 -0.005423600 -0.001210987 5 6 -0.003604818 0.009362030 -0.000270959 6 6 0.010745468 -0.008595395 -0.002909906 7 1 -0.008657982 -0.000189839 0.010782675 8 1 0.014191425 -0.008099660 -0.003024346 9 1 0.002425315 -0.002234725 -0.004030264 10 1 -0.007469441 0.018066839 0.009631222 11 16 0.025243402 0.019844751 0.005219362 12 8 -0.011063076 0.013722245 -0.011150873 13 8 -0.003626116 -0.024890304 0.009538629 14 6 -0.001606154 0.037415819 -0.002623425 15 1 -0.007020183 -0.011091408 -0.008580670 16 1 0.003071895 -0.049077866 0.002078187 17 6 -0.005571721 0.000161790 -0.019784609 18 1 -0.001835507 -0.002855387 0.000915716 19 1 0.000285419 -0.000048010 -0.002586542 ------------------------------------------------------------------- Cartesian Forces: Max 0.049706257 RMS 0.015644955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022386587 RMS 0.008899915 Search for a saddle point. Step number 99 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00556 0.01030 0.01114 0.01437 0.01926 Eigenvalues --- 0.02381 0.02822 0.03160 0.03524 0.03612 Eigenvalues --- 0.04301 0.05071 0.05928 0.07645 0.07966 Eigenvalues --- 0.08931 0.09670 0.10344 0.10697 0.10800 Eigenvalues --- 0.11083 0.12518 0.14295 0.15600 0.15991 Eigenvalues --- 0.16417 0.17882 0.19800 0.22017 0.25543 Eigenvalues --- 0.26146 0.26292 0.26420 0.26890 0.27410 Eigenvalues --- 0.27889 0.28135 0.29469 0.36486 0.38480 Eigenvalues --- 0.41590 0.47983 0.48655 0.50737 0.51037 Eigenvalues --- 0.52488 0.52951 0.68302 0.72610 1.15848 Eigenvalues --- 6.63821 Eigenvectors required to have negative eigenvalues: D40 D22 D37 D39 D19 1 0.36690 -0.35424 0.35070 0.32687 -0.32150 D36 D38 D35 A26 A24 1 0.31067 0.26812 0.25192 -0.13265 0.12803 RFO step: Lambda0=4.901216432D-02 Lambda=-4.26141991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.15706747 RMS(Int)= 0.01952905 Iteration 2 RMS(Cart)= 0.02415725 RMS(Int)= 0.00413626 Iteration 3 RMS(Cart)= 0.00080770 RMS(Int)= 0.00411685 Iteration 4 RMS(Cart)= 0.00000313 RMS(Int)= 0.00411685 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00411685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88775 -0.00593 0.00000 -0.00517 -0.00583 2.88192 R2 2.62834 0.00580 0.00000 0.01205 0.01087 2.63921 R3 2.86884 -0.00334 0.00000 0.01190 0.01190 2.88074 R4 2.60098 0.00680 0.00000 0.01642 0.01678 2.61777 R5 2.78688 -0.00177 0.00000 0.02048 0.02048 2.80737 R6 2.71021 -0.00309 0.00000 -0.02607 -0.02502 2.68518 R7 2.07030 -0.00095 0.00000 -0.00601 -0.00601 2.06430 R8 2.60086 0.01055 0.00000 0.02408 0.02490 2.62576 R9 2.05291 -0.00035 0.00000 -0.00266 -0.00266 2.05024 R10 2.69945 0.00082 0.00000 -0.02773 -0.02806 2.67138 R11 2.05898 -0.00084 0.00000 -0.00500 -0.00500 2.05398 R12 2.03744 -0.00025 0.00000 0.00268 0.00268 2.04012 R13 2.70883 0.00122 0.00000 0.00305 0.00305 2.71188 R14 2.74560 0.00066 0.00000 0.00707 0.00707 2.75267 R15 3.37970 0.00294 0.00000 0.09034 0.09034 3.47004 R16 2.36416 -0.00276 0.00000 0.03374 0.03374 2.39790 R17 2.11291 -0.00146 0.00000 -0.00077 -0.00077 2.11214 R18 2.09397 -0.00169 0.00000 -0.00284 -0.00284 2.09114 R19 2.04578 0.00129 0.00000 0.00047 0.00047 2.04625 A1 1.98705 0.00222 0.00000 0.02804 0.01876 2.00580 A2 1.96464 -0.01268 0.00000 -0.01578 -0.01392 1.95072 A3 2.23916 0.01160 0.00000 -0.05135 -0.04850 2.19065 A4 1.91436 0.01122 0.00000 0.07079 0.06812 1.98247 A5 1.68441 -0.01186 0.00000 0.01602 0.01908 1.70348 A6 2.33236 0.00762 0.00000 -0.02945 -0.03106 2.30130 A7 2.10953 -0.00518 0.00000 -0.00734 -0.01051 2.09902 A8 2.08664 0.00249 0.00000 -0.00336 -0.00321 2.08343 A9 2.04498 0.00288 0.00000 -0.00917 -0.00826 2.03672 A10 2.03833 0.00276 0.00000 0.02710 0.02599 2.06432 A11 2.06133 -0.00051 0.00000 0.00106 -0.00009 2.06124 A12 2.15068 -0.00203 0.00000 -0.00953 -0.01037 2.14032 A13 2.08551 0.00261 0.00000 0.01241 0.00864 2.09415 A14 2.11638 -0.00127 0.00000 -0.00813 -0.00808 2.10830 A15 2.05692 -0.00039 0.00000 0.01231 0.01313 2.07005 A16 1.95806 0.00276 0.00000 0.07284 0.06814 2.02620 A17 2.19370 -0.00164 0.00000 -0.04974 -0.04809 2.14561 A18 2.10429 -0.00145 0.00000 -0.01777 -0.01551 2.08878 A19 1.98382 0.00102 0.00000 -0.03520 -0.03481 1.94901 A20 1.90182 -0.00446 0.00000 -0.04817 -0.04783 1.85399 A21 2.20112 0.00178 0.00000 0.09573 0.09603 2.29715 A22 1.67265 -0.01775 0.00000 -0.12431 -0.12744 1.54521 A23 1.68259 -0.00162 0.00000 -0.06352 -0.05269 1.62990 A24 2.41390 0.00178 0.00000 0.08385 0.06086 2.47476 A25 1.76906 0.00352 0.00000 0.02781 0.02207 1.79114 A26 2.10082 0.01710 0.00000 -0.05800 -0.05634 2.04448 A27 1.03085 0.00493 0.00000 -0.07576 -0.06457 0.96628 A28 1.86603 0.00380 0.00000 0.00955 0.00956 1.87560 A29 2.09369 -0.00390 0.00000 -0.00929 -0.00928 2.08441 A30 1.82675 0.00125 0.00000 0.00587 0.00589 1.83264 D1 0.88878 -0.01199 0.00000 -0.17100 -0.17262 0.71616 D2 -2.93141 -0.00402 0.00000 -0.15163 -0.14942 -3.08083 D3 -1.84362 -0.01742 0.00000 -0.07628 -0.07712 -1.92074 D4 0.61938 -0.00945 0.00000 -0.05691 -0.05393 0.56545 D5 -0.90248 0.01629 0.00000 0.21208 0.21346 -0.68902 D6 1.99017 0.01469 0.00000 0.23581 0.23439 2.22456 D7 1.75193 0.01528 0.00000 0.11437 0.11625 1.86818 D8 -1.63860 0.01368 0.00000 0.13810 0.13717 -1.50143 D9 2.19729 -0.00112 0.00000 0.06954 0.06944 2.26673 D10 -2.01362 0.00109 0.00000 0.07906 0.07894 -1.93468 D11 -0.46218 -0.00339 0.00000 0.15613 0.15625 -0.30593 D12 1.61010 -0.00117 0.00000 0.16565 0.16575 1.77585 D13 -0.19652 0.00006 0.00000 0.00385 0.00657 -0.18995 D14 -3.02205 -0.00118 0.00000 0.07808 0.07951 -2.94254 D15 -2.29953 -0.00209 0.00000 -0.08773 -0.08603 -2.38556 D16 1.15813 -0.00333 0.00000 -0.01351 -0.01309 1.14503 D17 -1.19365 0.00557 0.00000 -0.00106 0.00110 -1.19255 D18 0.58945 0.00651 0.00000 0.00196 0.00805 0.59750 D19 1.45038 0.01126 0.00000 -0.28404 -0.28934 1.16104 D20 0.99245 0.01496 0.00000 0.10848 0.10868 1.10113 D21 2.77556 0.01589 0.00000 0.11150 0.11563 2.89118 D22 -2.64669 0.02064 0.00000 -0.17450 -0.18177 -2.82846 D23 -0.44435 0.00868 0.00000 0.09094 0.09124 -0.35311 D24 2.43379 0.00923 0.00000 0.16252 0.16120 2.59499 D25 2.38845 0.00986 0.00000 0.01943 0.02109 2.40954 D26 -1.01660 0.01042 0.00000 0.09100 0.09105 -0.92555 D27 0.44564 -0.00665 0.00000 -0.04542 -0.04822 0.39743 D28 -2.93643 -0.00205 0.00000 0.03678 0.03347 -2.90296 D29 -2.41778 -0.00754 0.00000 -0.12315 -0.12358 -2.54137 D30 0.48333 -0.00294 0.00000 -0.04094 -0.04189 0.44144 D31 0.22872 -0.00379 0.00000 -0.08481 -0.08750 0.14123 D32 -2.67832 -0.00221 0.00000 -0.10109 -0.10191 -2.78023 D33 -2.68052 -0.00810 0.00000 -0.16143 -0.16451 -2.84503 D34 0.69562 -0.00652 0.00000 -0.17771 -0.17892 0.51670 D35 -2.68427 -0.01888 0.00000 0.15373 0.16219 -2.52208 D36 1.89279 -0.01383 0.00000 0.24236 0.24267 2.13545 D37 0.83412 -0.01985 0.00000 0.30920 0.30062 1.13474 D38 -0.22499 -0.02142 0.00000 0.14884 0.15717 -0.06781 D39 -1.93111 -0.01637 0.00000 0.23747 0.23765 -1.69346 D40 -2.98978 -0.02239 0.00000 0.30431 0.29560 -2.69418 Item Value Threshold Converged? Maximum Force 0.022387 0.000450 NO RMS Force 0.008900 0.000300 NO Maximum Displacement 0.575105 0.001800 NO RMS Displacement 0.170416 0.001200 NO Predicted change in Energy= 9.833202D-03 Optimization stopped. -- Number of steps exceeded, NStep= 99 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.525 -DE/DX = -0.0059 ! ! R2 R(1,6) 1.3966 -DE/DX = 0.0058 ! ! R3 R(1,17) 1.5244 -DE/DX = -0.0033 ! ! R4 R(2,3) 1.3853 -DE/DX = 0.0068 ! ! R5 R(2,14) 1.4856 -DE/DX = -0.0018 ! ! R6 R(3,4) 1.4209 -DE/DX = -0.0031 ! ! R7 R(3,7) 1.0924 -DE/DX = -0.001 ! ! R8 R(4,5) 1.3895 -DE/DX = 0.0106 ! ! R9 R(4,8) 1.0849 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.4136 -DE/DX = 0.0008 ! ! R11 R(5,9) 1.0869 -DE/DX = -0.0008 ! ! R12 R(6,10) 1.0796 -DE/DX = -0.0003 ! ! R13 R(11,12) 1.4351 -DE/DX = 0.0012 ! ! R14 R(11,13) 1.4567 -DE/DX = 0.0007 ! ! R15 R(11,14) 1.8363 -DE/DX = 0.0029 ! ! R16 R(14,15) 1.2689 -DE/DX = -0.0028 ! ! R17 R(14,16) 1.1177 -DE/DX = -0.0015 ! ! R18 R(17,18) 1.1066 -DE/DX = -0.0017 ! ! R19 R(17,19) 1.0828 -DE/DX = 0.0013 ! ! A1 A(2,1,6) 114.9239 -DE/DX = 0.0022 ! ! A2 A(2,1,17) 111.7678 -DE/DX = -0.0127 ! ! A3 A(6,1,17) 125.5152 -DE/DX = 0.0116 ! ! A4 A(1,2,3) 113.5872 -DE/DX = 0.0112 ! ! A5 A(1,2,14) 97.6024 -DE/DX = -0.0119 ! ! A6 A(3,2,14) 131.8545 -DE/DX = 0.0076 ! ! A7 A(2,3,4) 120.265 -DE/DX = -0.0052 ! ! A8 A(2,3,7) 119.3718 -DE/DX = 0.0025 ! ! A9 A(4,3,7) 116.6953 -DE/DX = 0.0029 ! ! A10 A(3,4,5) 118.2768 -DE/DX = 0.0028 ! ! A11 A(3,4,8) 118.1003 -DE/DX = -0.0005 ! ! A12 A(5,4,8) 122.631 -DE/DX = -0.002 ! ! A13 A(4,5,6) 119.9857 -DE/DX = 0.0026 ! ! A14 A(4,5,9) 120.7965 -DE/DX = -0.0013 ! ! A15 A(6,5,9) 118.6051 -DE/DX = -0.0004 ! ! A16 A(1,6,5) 116.0927 -DE/DX = 0.0028 ! ! A17 A(1,6,10) 122.9341 -DE/DX = -0.0016 ! ! A18 A(5,6,10) 119.6781 -DE/DX = -0.0014 ! ! A19 A(12,11,13) 111.6703 -DE/DX = 0.001 ! ! A20 A(12,11,14) 106.2257 -DE/DX = -0.0045 ! ! A21 A(13,11,14) 131.6168 -DE/DX = 0.0018 ! ! A22 A(2,14,11) 88.534 -DE/DX = -0.0178 ! ! A23 A(2,14,15) 93.3867 -DE/DX = -0.0016 ! ! A24 A(2,14,16) 141.7936 -DE/DX = 0.0018 ! ! A25 A(11,14,15) 102.6245 -DE/DX = 0.0035 ! ! A26 A(11,14,16) 117.1399 -DE/DX = 0.0171 ! ! A27 A(15,14,16) 55.3638 -DE/DX = 0.0049 ! ! A28 A(1,17,18) 107.4637 -DE/DX = 0.0038 ! ! A29 A(1,17,19) 119.4277 -DE/DX = -0.0039 ! ! A30 A(18,17,19) 105.0024 -DE/DX = 0.0013 ! ! D1 D(6,1,2,3) 41.033 -DE/DX = -0.012 ! ! D2 D(6,1,2,14) -176.5187 -DE/DX = -0.004 ! ! D3 D(17,1,2,3) -110.0502 -DE/DX = -0.0174 ! ! D4 D(17,1,2,14) 32.3981 -DE/DX = -0.0094 ! ! D5 D(2,1,6,5) -39.4778 -DE/DX = 0.0163 ! ! D6 D(2,1,6,10) 127.4579 -DE/DX = 0.0147 ! ! D7 D(17,1,6,5) 107.0386 -DE/DX = 0.0153 ! ! D8 D(17,1,6,10) -86.0257 -DE/DX = 0.0137 ! ! D9 D(2,1,17,18) 129.874 -DE/DX = -0.0011 ! ! D10 D(2,1,17,19) -110.8487 -DE/DX = 0.0011 ! ! D11 D(6,1,17,18) -17.5287 -DE/DX = -0.0034 ! ! D12 D(6,1,17,19) 101.7486 -DE/DX = -0.0012 ! ! D13 D(1,2,3,4) -10.8832 -DE/DX = 0.0001 ! ! D14 D(1,2,3,7) -168.5951 -DE/DX = -0.0012 ! ! D15 D(14,2,3,4) -136.6824 -DE/DX = -0.0021 ! ! D16 D(14,2,3,7) 65.6056 -DE/DX = -0.0033 ! ! D17 D(1,2,14,11) -68.3281 -DE/DX = 0.0056 ! ! D18 D(1,2,14,15) 34.2341 -DE/DX = 0.0065 ! ! D19 D(1,2,14,16) 66.5228 -DE/DX = 0.0113 ! ! D20 D(3,2,14,11) 63.0902 -DE/DX = 0.015 ! ! D21 D(3,2,14,15) 165.6524 -DE/DX = 0.0159 ! ! D22 D(3,2,14,16) -162.0589 -DE/DX = 0.0206 ! ! D23 D(2,3,4,5) -20.2315 -DE/DX = 0.0087 ! ! D24 D(2,3,4,8) 148.6821 -DE/DX = 0.0092 ! ! D25 D(7,3,4,5) 138.0564 -DE/DX = 0.0099 ! ! D26 D(7,3,4,8) -53.03 -DE/DX = 0.0104 ! ! D27 D(3,4,5,6) 22.7708 -DE/DX = -0.0067 ! ! D28 D(3,4,5,9) -166.3272 -DE/DX = -0.002 ! ! D29 D(8,4,5,6) -145.6095 -DE/DX = -0.0075 ! ! D30 D(8,4,5,9) 25.2925 -DE/DX = -0.0029 ! ! D31 D(4,5,6,1) 8.0918 -DE/DX = -0.0038 ! ! D32 D(4,5,6,10) -159.2954 -DE/DX = -0.0022 ! ! D33 D(9,5,6,1) -163.0082 -DE/DX = -0.0081 ! ! D34 D(9,5,6,10) 29.6046 -DE/DX = -0.0065 ! ! D35 D(12,11,14,2) -144.5047 -DE/DX = -0.0189 ! ! D36 D(12,11,14,15) 122.3525 -DE/DX = -0.0138 ! ! D37 D(12,11,14,16) 65.0156 -DE/DX = -0.0198 ! ! D38 D(13,11,14,2) -3.8855 -DE/DX = -0.0214 ! ! D39 D(13,11,14,15) -97.0283 -DE/DX = -0.0164 ! ! D40 D(13,11,14,16) -154.3652 -DE/DX = -0.0224 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763202 0.579232 -0.745223 2 6 0 0.821674 -0.947563 -0.719361 3 6 0 1.691090 -1.361637 0.264043 4 6 0 2.560582 -0.427533 0.918494 5 6 0 2.893081 0.707947 0.215375 6 6 0 2.012036 1.188976 -0.800961 7 1 0 1.942634 -2.424414 0.350515 8 1 0 2.705403 -0.527633 1.990485 9 1 0 3.688490 1.370631 0.554974 10 1 0 2.391824 1.770506 -1.625598 11 16 0 -1.175838 -0.538047 0.604302 12 8 0 -2.428314 -1.152053 0.934568 13 8 0 -0.342457 -0.254787 1.760239 14 6 0 -0.613873 -1.174120 -0.969928 15 1 0 -0.784425 -0.181370 -1.711892 16 1 0 -1.311860 -1.221522 -1.842122 17 6 0 -0.523593 1.123094 -0.151021 18 1 0 -0.234368 1.845842 0.637543 19 1 0 -1.221383 1.664862 -0.776765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528133 0.000000 3 C 2.376251 1.376382 0.000000 4 C 2.648037 2.444750 1.434180 0.000000 5 C 2.340021 2.811614 2.393811 1.376317 0.000000 6 C 1.390856 2.447125 2.782601 2.422918 1.428485 7 H 3.407872 2.140625 1.095557 2.166101 3.276171 8 H 3.532901 3.326867 2.169100 1.086351 2.170921 9 H 3.297595 3.900845 3.396990 2.153536 1.089565 10 H 2.201500 3.267191 3.724526 3.366342 2.183912 11 S 2.613313 2.431016 3.002225 3.751235 4.273157 12 O 4.000603 3.652358 4.178878 5.041257 5.682789 13 O 2.862762 2.825518 2.756634 3.027542 3.712435 14 C 2.240775 1.474756 2.621202 3.768381 4.152812 15 H 1.976895 2.037578 3.380167 4.262464 4.246092 16 H 2.958341 2.426440 3.670595 4.821537 5.063366 17 C 1.518125 2.533846 3.354250 3.613923 3.461251 18 H 2.124027 3.280172 3.759630 3.613712 3.354694 19 H 2.262337 3.316948 4.327295 4.642766 4.339222 6 7 8 9 10 6 C 0.000000 7 H 3.793060 0.000000 8 H 3.349578 2.620896 0.000000 9 H 2.163806 4.182366 2.574987 0.000000 10 H 1.078166 4.658771 4.296025 2.568294 0.000000 11 S 3.888433 3.653445 4.121365 5.225627 4.798967 12 O 5.311232 4.589685 5.278250 6.627467 6.191085 13 O 3.766674 3.451991 3.068699 4.510342 4.800208 14 C 3.536689 3.137281 4.494395 5.226032 4.258514 15 H 3.244663 4.089208 5.099647 5.249224 3.729052 16 H 4.235894 4.104428 5.595423 6.121178 4.766171 17 C 2.618430 4.349555 4.211575 4.278007 3.330642 18 H 2.747198 4.801751 4.013240 3.952399 3.467617 19 H 3.268341 5.291875 5.280564 5.095778 3.713078 11 12 13 14 15 11 S 0.000000 12 O 1.433449 0.000000 13 O 1.452911 2.416117 0.000000 14 C 1.788462 2.630550 2.893554 0.000000 15 H 2.375958 3.263180 3.500917 1.251060 0.000000 16 H 2.543743 2.993543 3.853741 1.118103 1.173483 17 C 1.937867 3.159551 2.363108 2.440483 2.050849 18 H 2.563279 3.726795 2.384277 3.442116 3.151507 19 H 2.600428 3.510035 3.300598 2.909674 2.115176 16 17 18 19 16 H 0.000000 17 C 2.996400 0.000000 18 H 4.088820 1.108083 0.000000 19 H 3.078049 1.082580 1.734134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807455 1.048703 -0.094043 2 6 0 0.464668 0.052843 -1.201270 3 6 0 1.052654 -1.161845 -0.930656 4 6 0 2.035092 -1.288993 0.106417 5 6 0 2.744041 -0.155033 0.431648 6 6 0 2.166819 1.128928 0.189106 7 1 0 1.006139 -1.962884 -1.676591 8 1 0 1.999377 -2.170812 0.739882 9 1 0 3.628962 -0.203828 1.065435 10 1 0 2.794429 1.989501 0.021886 11 16 0 -1.522009 -0.100892 0.191325 12 8 0 -2.923926 -0.382269 0.090174 13 8 0 -0.811876 -0.992116 1.092646 14 6 0 -0.931665 0.487799 -1.390931 15 1 0 -0.735190 1.698737 -1.145623 16 1 0 -1.490571 1.284000 -1.942150 17 6 0 -0.364137 1.313761 0.834300 18 1 0 -0.009668 1.115998 1.865362 19 1 0 -0.804472 2.301657 0.880619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2268248 0.8721442 0.8235434 ********************************************************************** 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 -- -1.18735 -1.12199 -1.05284 -1.03460 -0.95559 Alpha occ. eigenvalues -- -0.88485 -0.87131 -0.75792 -0.74630 -0.72223 Alpha occ. eigenvalues -- -0.63289 -0.60006 -0.58983 -0.58299 -0.55984 Alpha occ. eigenvalues -- -0.54210 -0.53040 -0.52540 -0.51127 -0.49215 Alpha occ. eigenvalues -- -0.46138 -0.44112 -0.43061 -0.42549 -0.41185 Alpha occ. eigenvalues -- -0.38838 -0.38115 -0.34861 -0.31345 Alpha virt. eigenvalues -- -0.02264 -0.01048 0.01084 0.05468 0.06393 Alpha virt. eigenvalues -- 0.09090 0.11711 0.13293 0.13506 0.14766 Alpha virt. eigenvalues -- 0.15660 0.15947 0.16993 0.17566 0.18223 Alpha virt. eigenvalues -- 0.18888 0.19143 0.20463 0.21383 0.22109 Alpha virt. eigenvalues -- 0.22384 0.22584 0.23231 0.30510 0.30564 Alpha virt. eigenvalues -- 0.31949 0.33098 0.35000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.950897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.223486 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822970 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832927 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.616093 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.849339 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.892395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.833632 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.735560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.742757 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.763321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.777405 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834755 Mulliken charges: 1 1 C 0.049103 2 C -0.049100 3 C -0.087421 4 C -0.184000 5 C -0.117271 6 C -0.223486 7 H 0.158079 8 H 0.177030 9 H 0.155248 10 H 0.167073 11 S 2.383907 12 O -0.849339 13 O -0.892395 14 C -0.833632 15 H 0.264440 16 H 0.257243 17 C -0.763321 18 H 0.222595 19 H 0.165245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049103 2 C -0.049100 3 C 0.070659 4 C -0.006970 5 C 0.037978 6 C -0.056413 11 S 2.383907 12 O -0.849339 13 O -0.892395 14 C -0.311949 17 C -0.375482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4158 Y= 4.8606 Z= -1.3221 Tot= 5.2325 N-N= 3.528289216449D+02 E-N=-6.338520391508D+02 KE=-3.443746768658D+01 LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Nov 17 20:03:56 2017. Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1