Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11540. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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 S 1.87901 -0.27117 -0.41098 O 1.67171 1.34863 -0.09894 O 3.27444 -0.65542 -0.15631 C -2.97099 -0.97833 -0.18469 C -1.71015 -1.50953 0.11476 C -0.61356 -0.65379 0.27499 C -0.77897 0.74633 0.18512 C -2.04262 1.26764 -0.1274 C -3.13437 0.40765 -0.31645 H -3.80933 -1.63053 -0.314 H -1.58451 -2.56714 0.21751 H -2.17523 2.32547 -0.21863 H -4.09521 0.81082 -0.55967 C 0.39697 1.73112 0.4814 C 0.77649 -1.21697 0.56568 H 0.49613 1.76772 1.54617 H 0.99825 2.7017 0.09894 H 0.84072 -1.1342 1.60917 H 0.84072 -2.24549 0.27772 Add virtual bond connecting atoms C14 and O2 Dist= 2.74D+00. Add virtual bond connecting atoms H17 and O2 Dist= 2.88D+00. The following ModRedundant input section has been read: B 2 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6626 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4696 calculate D2E/DX2 analytically ! ! R3 R(2,14) 1.4519 frozen, calculate D2E/DX2 analyt! ! R4 R(2,17) 1.5243 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4006 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4018 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4127 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.5277 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4022 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.5622 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4026 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.2041 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0487 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.9141 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 116.1776 calculate D2E/DX2 analytically ! ! A3 A(1,2,17) 160.7848 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.0015 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 119.9995 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 119.999 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 119.8492 calculate D2E/DX2 analytically ! ! A8 A(4,5,11) 120.0747 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 120.0758 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 120.4468 calculate D2E/DX2 analytically ! ! A11 A(5,6,15) 120.6027 calculate D2E/DX2 analytically ! ! A12 A(7,6,15) 118.9466 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 119.2191 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.6392 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 119.0955 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 120.2351 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 119.883 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 119.8816 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.1883 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 119.9055 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 119.9061 calculate D2E/DX2 analytically ! ! A22 A(2,14,7) 114.7727 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 108.9897 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 106.2633 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 145.4664 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 104.0182 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 102.4717 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 110.9628 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 109.8746 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -144.045 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -173.5495 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) -24.62 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,16) 94.3922 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -0.3323 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 179.8788 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 179.5976 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -0.1913 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -1.0578 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 179.0867 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) 179.0122 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -0.8432 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 2.3255 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) -178.3935 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) -177.8856 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) 1.3954 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -2.907 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) 174.5975 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) 177.8002 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) -4.6953 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -96.8424 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) 20.3896 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 82.4493 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -160.3187 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 1.5092 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -178.7039 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) -176.0594 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) 3.7275 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) 43.765 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -76.7619 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 132.8908 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) -138.7275 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 100.7456 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -49.6017 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.4558 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) -179.6887 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) -179.3312 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) 0.5243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 16 0 1.879010 -0.271170 -0.410980 2 8 0 1.671710 1.348630 -0.098940 3 8 0 3.274440 -0.655420 -0.156310 4 6 0 -2.970990 -0.978330 -0.184690 5 6 0 -1.710150 -1.509530 0.114760 6 6 0 -0.613560 -0.653790 0.274990 7 6 0 -0.778970 0.746330 0.185120 8 6 0 -2.042620 1.267640 -0.127400 9 6 0 -3.134370 0.407650 -0.316450 10 1 0 -3.809330 -1.630530 -0.314000 11 1 0 -1.584510 -2.567140 0.217510 12 1 0 -2.175230 2.325470 -0.218630 13 1 0 -4.095210 0.810820 -0.559670 14 6 0 0.396970 1.731120 0.481400 15 6 0 0.776490 -1.216970 0.565680 16 1 0 0.496130 1.767720 1.546170 17 1 0 0.998250 2.701700 0.098940 18 1 0 0.840720 -1.134200 1.609170 19 1 0 0.840720 -2.245490 0.277720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.662557 0.000000 3 O 1.469602 2.566759 0.000000 4 C 4.906504 5.193916 6.253837 0.000000 5 C 3.833015 4.433026 5.064496 1.400557 0.000000 6 C 2.613400 3.061367 3.911849 2.423656 1.400169 7 C 2.907834 2.539545 4.302512 2.813568 2.441506 8 C 4.222267 3.715322 5.654213 2.430953 2.807463 9 C 5.060011 4.902159 6.498354 1.401783 2.426917 10 H 5.849314 6.242071 7.152308 1.070000 2.145934 11 H 4.202672 5.102584 5.234865 2.146720 1.069992 12 H 4.818340 3.970830 6.211964 3.398453 3.877457 13 H 6.073229 5.810239 7.524912 2.146052 3.395201 14 C 2.646120 1.451914 3.792371 4.373551 3.882807 15 C 1.750415 2.797399 2.660143 3.829309 2.544071 16 H 3.146405 2.064948 4.060671 4.749483 4.202020 17 H 3.142246 1.524304 4.064043 5.420141 5.007009 18 H 2.429789 3.126120 3.044527 4.215609 2.980113 19 H 2.334586 3.708115 2.939336 4.043346 2.659912 6 7 8 9 10 6 C 0.000000 7 C 1.412718 0.000000 8 C 2.428173 1.402228 0.000000 9 C 2.798382 2.431910 1.402584 0.000000 10 H 3.393210 3.883512 3.399334 2.147034 0.000000 11 H 2.146382 3.410136 3.877417 3.396550 2.471753 12 H 3.399774 2.146215 1.070006 2.146521 4.281275 13 H 3.868285 3.399459 2.146781 1.070007 2.470278 14 C 2.598379 1.562187 2.556766 3.854672 5.443006 15 C 1.527714 2.533541 3.821129 4.325780 4.687709 16 H 2.951444 2.126399 3.081585 4.301125 5.791832 17 H 3.726693 2.643749 3.369666 4.744867 6.484718 18 H 2.031197 2.861417 4.134992 4.678317 5.056470 19 H 2.156026 3.403374 4.562878 4.815966 4.727713 11 12 13 14 15 11 H 0.000000 12 H 4.947403 0.000000 13 H 4.279981 2.469169 0.000000 14 C 4.740352 2.731210 4.702176 0.000000 15 C 2.741989 4.677251 5.395536 2.973613 0.000000 16 H 4.988528 3.249887 5.141072 1.070003 3.154098 17 H 5.869019 3.211444 5.472890 1.204093 3.952594 18 H 3.141938 4.940255 5.731525 3.111083 1.048736 19 H 2.447207 5.498726 5.865634 4.006473 1.070000 16 17 18 19 16 H 0.000000 17 H 1.794134 0.000000 18 H 2.922987 4.125499 0.000000 19 H 4.222980 4.952925 1.734279 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 16 0 1.868791 -0.288992 -0.410083 2 8 0 1.676783 1.332714 -0.098162 3 8 0 3.260375 -0.686515 -0.154743 4 6 0 -2.987833 -0.949911 -0.186100 5 6 0 -1.732254 -1.493094 0.113959 6 6 0 -0.627638 -0.647837 0.274702 7 6 0 -0.779659 0.753794 0.184735 8 6 0 -2.038136 1.287114 -0.128394 9 6 0 -3.137939 0.437560 -0.317955 10 1 0 -3.832287 -1.594097 -0.315802 11 1 0 -1.616745 -2.551851 0.216782 12 1 0 -2.160618 2.346157 -0.219700 13 1 0 -4.094778 0.849862 -0.561638 14 6 0 0.405468 1.727341 0.481565 15 6 0 0.756845 -1.224229 0.566062 16 1 0 0.504464 1.763013 1.546381 17 1 0 1.016150 2.692142 0.099380 18 1 0 0.821362 -1.142057 1.609581 19 1 0 0.811410 -2.253319 0.278145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3220264 0.7005932 0.5638725 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 339.7123677604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122777919233E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 1.0000 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=1.28D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=9.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.17D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.43D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.15469 -1.11523 -1.08486 -1.02154 -0.98002 Alpha occ. eigenvalues -- -0.92228 -0.88199 -0.82270 -0.78866 -0.71953 Alpha occ. eigenvalues -- -0.67121 -0.62793 -0.60454 -0.59026 -0.56823 Alpha occ. eigenvalues -- -0.55271 -0.53719 -0.53532 -0.51134 -0.49769 Alpha occ. eigenvalues -- -0.48813 -0.46100 -0.45845 -0.45545 -0.40702 Alpha occ. eigenvalues -- -0.38854 -0.37012 -0.36258 -0.30044 Alpha virt. eigenvalues -- -0.01020 -0.00857 0.00278 0.04029 0.05511 Alpha virt. eigenvalues -- 0.07656 0.09483 0.10236 0.11579 0.14518 Alpha virt. eigenvalues -- 0.15673 0.16314 0.16441 0.16930 0.17083 Alpha virt. eigenvalues -- 0.18944 0.19006 0.19857 0.20418 0.21359 Alpha virt. eigenvalues -- 0.21585 0.21667 0.22116 0.22224 0.23419 Alpha virt. eigenvalues -- 0.24866 0.25530 0.28636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.814900 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.571048 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.684421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115710 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.934671 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.060826 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.131434 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156409 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847675 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849795 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.104283 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.625229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.875244 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.737251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.798468 Mulliken charges: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C -0.115710 5 C -0.190326 6 C 0.065329 7 C -0.060826 8 C -0.131434 9 C -0.156409 10 H 0.147127 11 H 0.156141 12 H 0.152325 13 H 0.150205 14 C -0.104283 15 C -0.625229 16 H 0.124756 17 H 0.262749 18 H 0.194422 19 H 0.201532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C 0.031417 5 C -0.034185 6 C 0.065329 7 C -0.060826 8 C 0.020891 9 C -0.006204 14 C 0.283223 15 C -0.229275 APT charges: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C -0.115710 5 C -0.190326 6 C 0.065329 7 C -0.060826 8 C -0.131434 9 C -0.156409 10 H 0.147127 11 H 0.156141 12 H 0.152325 13 H 0.150205 14 C -0.104283 15 C -0.625229 16 H 0.124756 17 H 0.262749 18 H 0.194422 19 H 0.201532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C 0.031417 5 C -0.034185 6 C 0.065329 7 C -0.060826 8 C 0.020891 9 C -0.006204 14 C 0.283223 15 C -0.229275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8981 Y= 0.7986 Z= 0.7380 Tot= 5.0174 N-N= 3.397123677604D+02 E-N=-6.073464235663D+02 KE=-3.432146177749D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.207 -7.812 104.558 3.826 -1.319 25.981 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 16 0.043357314 -0.012315624 -0.056428436 2 8 0.002061664 -0.038755079 0.012325039 3 8 -0.005700631 0.002251433 0.009989212 4 6 0.008646129 0.008578247 0.001662455 5 6 -0.001205781 0.011333686 -0.002370401 6 6 0.014763280 0.004721921 -0.001527708 7 6 0.019952476 0.034985858 -0.007016138 8 6 0.003899169 -0.011169409 0.002186928 9 6 0.010889575 -0.004528638 0.003122992 10 1 -0.007621082 -0.006117977 -0.001216469 11 1 0.001091534 -0.009644618 0.000502514 12 1 -0.001056017 0.009922408 -0.000986808 13 1 -0.008623110 0.003879352 -0.002163753 14 6 0.017260856 -0.014474629 -0.012943083 15 6 -0.051528041 0.019475012 0.000904609 16 1 -0.000045299 0.000649808 0.018982175 17 1 -0.064043951 0.024972153 0.003487668 18 1 0.013496875 -0.004012696 0.033666550 19 1 0.004405042 -0.019751209 -0.002177347 ------------------------------------------------------------------- Cartesian Forces: Max 0.064043951 RMS 0.018939286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077724411 RMS 0.020890007 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10357 -0.02603 -0.00353 0.00083 0.01106 Eigenvalues --- 0.01218 0.01697 0.02226 0.02397 0.02646 Eigenvalues --- 0.02722 0.03051 0.04535 0.05302 0.06328 Eigenvalues --- 0.07879 0.08266 0.08966 0.10945 0.11032 Eigenvalues --- 0.11102 0.11371 0.13808 0.14502 0.15072 Eigenvalues --- 0.15443 0.15628 0.15953 0.17085 0.17884 Eigenvalues --- 0.21640 0.23953 0.25488 0.27163 0.27482 Eigenvalues --- 0.27645 0.28534 0.29123 0.29169 0.29995 Eigenvalues --- 0.36548 0.42703 0.45098 0.51607 0.52408 Eigenvalues --- 0.53006 0.63869 0.69217 0.75505 5.30667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 A25 A3 A26 D1 1 0.45108 0.44557 0.38355 -0.26090 -0.25785 R4 D34 D4 D29 A22 1 -0.22981 -0.18024 -0.17673 0.17014 -0.16508 RFO step: Lambda0=2.033531109D-02 Lambda=-7.12073064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.05509540 RMS(Int)= 0.01408963 Iteration 2 RMS(Cart)= 0.01239377 RMS(Int)= 0.00365572 Iteration 3 RMS(Cart)= 0.00123859 RMS(Int)= 0.00359412 Iteration 4 RMS(Cart)= 0.00004762 RMS(Int)= 0.00359408 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00359408 Iteration 1 RMS(Cart)= 0.00091112 RMS(Int)= 0.00010685 Iteration 2 RMS(Cart)= 0.00009758 RMS(Int)= 0.00011185 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00011294 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00011306 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14178 0.02322 0.00000 0.01939 0.01939 3.16117 R2 2.77715 -0.00427 0.00000 -0.01989 -0.01989 2.75726 R3 2.74372 0.07452 0.00000 0.00000 0.00000 2.74372 R4 2.88052 0.01534 0.00000 0.12736 0.12591 3.00642 R5 2.64667 -0.00427 0.00000 -0.00210 -0.00211 2.64456 R6 2.64899 -0.00770 0.00000 -0.00378 -0.00380 2.64519 R7 2.02201 0.00985 0.00000 0.01584 0.01584 2.03785 R8 2.64594 0.00047 0.00000 0.00171 0.00172 2.64766 R9 2.02199 0.00971 0.00000 0.01544 0.01544 2.03744 R10 2.66965 0.00275 0.00000 0.00067 0.00069 2.67034 R11 2.88696 -0.02285 0.00000 -0.02432 -0.02432 2.86264 R12 2.64983 -0.00160 0.00000 -0.00331 -0.00330 2.64653 R13 2.95211 -0.03376 0.00000 -0.09325 -0.09325 2.85885 R14 2.65050 -0.00494 0.00000 -0.00415 -0.00417 2.64633 R15 2.02202 0.01002 0.00000 0.01598 0.01598 2.03800 R16 2.02202 0.00970 0.00000 0.01547 0.01547 2.03749 R17 2.02201 0.01891 0.00000 0.03170 0.03170 2.05371 R18 2.27541 -0.04824 0.00000 -0.04280 -0.03668 2.23873 R19 1.98182 0.03401 0.00000 0.04339 0.04339 2.02521 R20 2.02201 0.01984 0.00000 0.03283 0.03283 2.05484 A1 1.91836 -0.00982 0.00000 0.01016 0.01016 1.92852 A2 2.02768 0.07772 0.00000 0.11808 0.13488 2.16256 A3 2.80622 0.03017 0.00000 0.14914 0.14253 2.94876 A4 2.09442 -0.00190 0.00000 0.00171 0.00168 2.09611 A5 2.09439 0.00081 0.00000 -0.00157 -0.00157 2.09281 A6 2.09438 0.00110 0.00000 -0.00013 -0.00012 2.09425 A7 2.09176 0.00493 0.00000 0.00407 0.00407 2.09584 A8 2.09570 -0.00257 0.00000 -0.00371 -0.00372 2.09198 A9 2.09572 -0.00234 0.00000 -0.00034 -0.00035 2.09537 A10 2.10219 -0.00245 0.00000 -0.01003 -0.01006 2.09213 A11 2.10491 -0.01971 0.00000 -0.01123 -0.01132 2.09359 A12 2.07601 0.02203 0.00000 0.02101 0.02089 2.09690 A13 2.08077 -0.00672 0.00000 0.00716 0.00708 2.08785 A14 2.12300 0.03867 0.00000 -0.03985 -0.03994 2.08306 A15 2.07861 -0.03226 0.00000 0.03161 0.03143 2.11004 A16 2.09850 0.00766 0.00000 -0.00041 -0.00041 2.09809 A17 2.09235 -0.00398 0.00000 -0.00087 -0.00087 2.09148 A18 2.09233 -0.00366 0.00000 0.00129 0.00129 2.09362 A19 2.09768 -0.00116 0.00000 -0.00190 -0.00193 2.09575 A20 2.09274 0.00082 0.00000 0.00154 0.00156 2.09430 A21 2.09276 0.00034 0.00000 0.00035 0.00036 2.09312 A22 2.00316 0.02390 0.00000 -0.07039 -0.06706 1.93610 A23 1.90223 0.00827 0.00000 0.03765 0.03699 1.93922 A24 1.85464 -0.00415 0.00000 0.04890 0.04881 1.90345 A25 2.53887 -0.01997 0.00000 -0.03522 -0.04928 2.48958 A26 1.81546 0.01133 0.00000 -0.03090 -0.01907 1.79639 A27 1.78847 0.02192 0.00000 0.05572 0.05563 1.84410 A28 1.93667 0.00482 0.00000 -0.00127 -0.00135 1.93532 A29 1.91767 -0.00874 0.00000 -0.02386 -0.02405 1.89362 D1 -2.51406 0.06403 0.00000 0.14488 0.13748 -2.37658 D2 -3.02901 -0.03707 0.00000 0.36594 0.37334 -2.65567 D3 -0.42970 0.00311 0.00000 -0.19431 -0.18174 -0.61144 D4 1.64746 0.01927 0.00000 -0.15045 -0.13840 1.50906 D5 -0.00580 -0.00275 0.00000 -0.00637 -0.00635 -0.01215 D6 3.13948 -0.00725 0.00000 -0.01154 -0.01139 3.12808 D7 3.13457 0.00131 0.00000 0.00038 0.00034 3.13491 D8 -0.00334 -0.00320 0.00000 -0.00480 -0.00470 -0.00804 D9 -0.01846 0.00336 0.00000 0.00482 0.00476 -0.01370 D10 3.12565 0.00297 0.00000 0.00711 0.00712 3.13277 D11 3.12435 -0.00070 0.00000 -0.00192 -0.00193 3.12242 D12 -0.01472 -0.00109 0.00000 0.00036 0.00042 -0.01429 D13 0.04059 -0.00389 0.00000 -0.00515 -0.00508 0.03551 D14 -3.11355 -0.01629 0.00000 -0.02878 -0.02837 3.14126 D15 -3.10469 0.00062 0.00000 0.00001 -0.00003 -3.10472 D16 0.02436 -0.01178 0.00000 -0.02361 -0.02333 0.00103 D17 -0.05074 0.01011 0.00000 0.01769 0.01765 -0.03309 D18 3.04730 0.00084 0.00000 -0.01049 -0.01004 3.03726 D19 3.10320 0.02259 0.00000 0.04115 0.04121 -3.13877 D20 -0.08195 0.01333 0.00000 0.01298 0.01353 -0.06842 D21 -1.69022 0.00402 0.00000 -0.02861 -0.02865 -1.71887 D22 0.35587 0.00797 0.00000 -0.02651 -0.02639 0.32948 D23 1.43901 -0.00836 0.00000 -0.05210 -0.05223 1.38678 D24 -2.79809 -0.00441 0.00000 -0.05000 -0.04996 -2.84805 D25 0.02634 -0.00926 0.00000 -0.01888 -0.01896 0.00738 D26 -3.11897 -0.00493 0.00000 -0.01334 -0.01356 -3.13253 D27 -3.07282 -0.00201 0.00000 0.01037 0.01097 -3.06184 D28 0.06506 0.00233 0.00000 0.01590 0.01637 0.08143 D29 0.76384 0.03246 0.00000 0.09379 0.09364 0.85748 D30 -1.33975 0.01039 0.00000 0.05476 0.05588 -1.28387 D31 2.31938 0.04664 0.00000 0.10810 0.10704 2.42642 D32 -2.42125 0.02383 0.00000 0.06506 0.06497 -2.35628 D33 1.75834 0.00175 0.00000 0.02603 0.02721 1.78555 D34 -0.86571 0.03800 0.00000 0.07936 0.07837 -0.78735 D35 0.00795 0.00268 0.00000 0.00801 0.00805 0.01600 D36 -3.13616 0.00307 0.00000 0.00572 0.00569 -3.13047 D37 -3.12992 -0.00165 0.00000 0.00248 0.00264 -3.12728 D38 0.00915 -0.00126 0.00000 0.00019 0.00029 0.00944 Item Value Threshold Converged? Maximum Force 0.069555 0.000450 NO RMS Force 0.019222 0.000300 NO Maximum Displacement 0.210539 0.001800 NO RMS Displacement 0.066746 0.001200 NO Predicted change in Energy=-3.208451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.973900 -0.333492 -0.489329 2 8 0 1.577141 1.264352 -0.193025 3 8 0 3.385852 -0.569992 -0.207613 4 6 0 -2.963064 -0.960747 -0.203408 5 6 0 -1.703826 -1.487509 0.105267 6 6 0 -0.607699 -0.632018 0.277509 7 6 0 -0.784661 0.766652 0.181510 8 6 0 -2.049037 1.285061 -0.125010 9 6 0 -3.134115 0.423066 -0.326569 10 1 0 -3.803500 -1.622197 -0.341474 11 1 0 -1.579054 -2.553144 0.211540 12 1 0 -2.186031 2.351612 -0.207378 13 1 0 -4.103229 0.826615 -0.572460 14 6 0 0.374177 1.684498 0.502972 15 6 0 0.753985 -1.205325 0.612010 16 1 0 0.528699 1.697622 1.578628 17 1 0 0.919779 2.673186 0.144797 18 1 0 0.858977 -1.100982 1.673436 19 1 0 0.801207 -2.262746 0.362986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.672819 0.000000 3 O 1.459077 2.576135 0.000000 4 C 4.984858 5.056148 6.360931 0.000000 5 C 3.900124 4.292606 5.181174 1.399442 0.000000 6 C 2.709578 2.931066 4.023387 2.426332 1.401080 7 C 3.044668 2.442558 4.396728 2.806690 2.435554 8 C 4.351605 3.626874 5.743350 2.425953 2.803452 9 C 5.166303 4.787643 6.596233 1.399774 2.425388 10 H 5.921230 6.107823 7.267176 1.078384 2.150895 11 H 4.247535 4.969760 5.362730 2.150207 1.078165 12 H 4.959265 3.917117 6.291396 3.402281 3.881896 13 H 6.187428 5.709833 7.626924 2.151939 3.401709 14 C 2.759721 1.451914 3.828557 4.316650 3.812859 15 C 1.860439 2.724880 2.828808 3.813290 2.525323 16 H 3.238901 2.103736 4.061534 4.736558 4.159329 17 H 3.248600 1.590931 4.089489 5.329464 4.918968 18 H 2.551401 3.097457 3.194588 4.260305 3.029276 19 H 2.413228 3.653990 3.141877 4.023150 2.634881 6 7 8 9 10 6 C 0.000000 7 C 1.413085 0.000000 8 C 2.432009 1.400482 0.000000 9 C 2.803728 2.428195 1.400377 0.000000 10 H 3.402460 3.885036 3.402521 2.152069 0.000000 11 H 2.153742 3.413650 3.881490 3.400824 2.473994 12 H 3.410029 2.151086 1.078463 2.152291 4.292475 13 H 3.881854 3.403669 2.151765 1.078191 2.477877 14 C 2.526096 1.512839 2.534931 3.819353 5.394470 15 C 1.514846 2.538003 3.821277 4.318555 4.674782 16 H 2.900264 2.131562 3.117260 4.320934 5.785839 17 H 3.643512 2.557603 3.288397 4.660395 6.402823 18 H 2.078383 2.900938 4.169431 4.718848 5.105900 19 H 2.156756 3.424202 4.577003 4.814128 4.702115 11 12 13 14 15 11 H 0.000000 12 H 4.959893 0.000000 13 H 4.290558 2.476802 0.000000 14 C 4.675216 2.739399 4.683982 0.000000 15 C 2.723980 4.686885 5.396692 2.916714 0.000000 16 H 4.937667 3.314707 5.180790 1.086778 3.067932 17 H 5.793371 3.142212 5.399527 1.184684 3.910067 18 H 3.192163 4.972921 5.777817 3.060051 1.071697 19 H 2.402688 5.526409 5.871346 3.972742 1.087374 16 17 18 19 16 H 0.000000 17 H 1.777791 0.000000 18 H 2.819620 4.072441 0.000000 19 H 4.151693 4.942174 1.752230 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 16 0 1.959262 -0.311142 -0.440951 2 8 0 1.545719 1.283096 -0.148187 3 8 0 3.369283 -0.536529 -0.141039 4 6 0 -2.975769 -0.978669 -0.220286 5 6 0 -1.716443 -1.495577 0.104281 6 6 0 -0.629635 -0.631440 0.291742 7 6 0 -0.816663 0.765862 0.194902 8 6 0 -2.081086 1.274372 -0.127587 9 6 0 -3.156411 0.403855 -0.344223 10 1 0 -3.808937 -1.646741 -0.370026 11 1 0 -1.584433 -2.560288 0.211060 12 1 0 -2.225637 2.339873 -0.210622 13 1 0 -4.125470 0.799829 -0.602347 14 6 0 0.330393 1.692687 0.532455 15 6 0 0.732166 -1.194091 0.643424 16 1 0 0.470730 1.705820 1.610054 17 1 0 0.872595 2.686172 0.182484 18 1 0 0.822425 -1.090126 1.706240 19 1 0 0.791211 -2.250807 0.393930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3570444 0.6804834 0.5574917 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 339.0316339952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001738 0.002469 -0.008988 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271389134006E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-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 16 -0.001427780 -0.012197502 -0.015000084 2 8 0.009890554 -0.028935635 0.003263732 3 8 -0.008297336 -0.001029941 0.012064733 4 6 0.004918792 0.004551151 0.001298695 5 6 -0.001331475 0.006386282 -0.002750493 6 6 0.014367680 0.000379056 0.000965982 7 6 0.004948178 0.021445089 -0.001771166 8 6 0.002029697 -0.005863534 -0.000319805 9 6 0.005868337 -0.002218374 0.001605904 10 1 -0.004201299 -0.003434677 -0.000780838 11 1 0.000626335 -0.005348711 0.000084814 12 1 -0.000605245 0.005500549 -0.000487830 13 1 -0.004768591 0.002138966 -0.001123201 14 6 0.034453346 -0.006570493 -0.011844906 15 6 -0.017088835 0.017202649 -0.016574426 16 1 0.001615397 -0.002759690 0.010485352 17 1 -0.056274229 0.018202920 0.005809746 18 1 0.011980625 0.000637484 0.014342299 19 1 0.003295847 -0.008085588 0.000731492 ------------------------------------------------------------------- Cartesian Forces: Max 0.056274229 RMS 0.012453043 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 0.048007197 RMS 0.012580263 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08689 -0.01711 0.00063 0.00364 0.01106 Eigenvalues --- 0.01218 0.01758 0.02339 0.02431 0.02659 Eigenvalues --- 0.02727 0.03062 0.04635 0.05303 0.06410 Eigenvalues --- 0.07935 0.08251 0.09017 0.10944 0.11032 Eigenvalues --- 0.11109 0.11445 0.13892 0.14256 0.15042 Eigenvalues --- 0.15449 0.15604 0.15915 0.17085 0.17886 Eigenvalues --- 0.21657 0.24198 0.25683 0.27209 0.27473 Eigenvalues --- 0.27647 0.28535 0.29139 0.29182 0.30008 Eigenvalues --- 0.36532 0.42830 0.45093 0.51612 0.52407 Eigenvalues --- 0.53003 0.64537 0.69471 0.74870 5.37727 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 A25 R4 A3 D34 1 0.46372 -0.45520 0.33320 -0.29553 0.26919 D31 D2 R18 A26 D30 1 0.23166 -0.19755 -0.19062 0.18901 -0.15016 RFO step: Lambda0=3.588643511D-02 Lambda=-2.48774240D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.20823355 RMS(Int)= 0.02534074 Iteration 2 RMS(Cart)= 0.06799949 RMS(Int)= 0.00409820 Iteration 3 RMS(Cart)= 0.00244457 RMS(Int)= 0.00344565 Iteration 4 RMS(Cart)= 0.00001159 RMS(Int)= 0.00344565 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00344565 Iteration 1 RMS(Cart)= 0.00282046 RMS(Int)= 0.00031518 Iteration 2 RMS(Cart)= 0.00030666 RMS(Int)= 0.00033010 Iteration 3 RMS(Cart)= 0.00003333 RMS(Int)= 0.00033342 Iteration 4 RMS(Cart)= 0.00000362 RMS(Int)= 0.00033380 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16117 0.01085 0.00000 0.04310 0.04310 3.20427 R2 2.75726 -0.00553 0.00000 0.00120 0.00121 2.75847 R3 2.74372 -0.02763 0.00000 0.00000 0.00000 2.74372 R4 3.00642 0.04801 0.00000 -0.02808 -0.01544 2.99099 R5 2.64456 0.00188 0.00000 0.00226 0.00194 2.64650 R6 2.64519 0.00226 0.00000 -0.00883 -0.00919 2.63600 R7 2.03785 0.00548 0.00000 0.01266 0.01266 2.05051 R8 2.64766 -0.00112 0.00000 -0.00500 -0.00498 2.64268 R9 2.03744 0.00537 0.00000 0.01358 0.01358 2.05102 R10 2.67034 -0.01300 0.00000 0.02541 0.02581 2.69616 R11 2.86264 -0.00565 0.00000 -0.01872 -0.01872 2.84393 R12 2.64653 -0.00458 0.00000 -0.01059 -0.01027 2.63626 R13 2.85885 -0.03453 0.00000 -0.03136 -0.03136 2.82749 R14 2.64633 -0.00084 0.00000 0.00146 0.00139 2.64772 R15 2.03800 0.00555 0.00000 0.01422 0.01422 2.05222 R16 2.03749 0.00534 0.00000 0.01257 0.01257 2.05006 R17 2.05371 0.01057 0.00000 0.03616 0.03616 2.08987 R18 2.23873 -0.02816 0.00000 -0.02258 -0.02728 2.21145 R19 2.02521 0.01544 0.00000 0.02193 0.02193 2.04714 R20 2.05484 0.00784 0.00000 0.01925 0.01925 2.07408 A1 1.92852 -0.00348 0.00000 -0.08013 -0.08013 1.84839 A2 2.16256 -0.01288 0.00000 0.01903 0.02355 2.18611 A3 2.94876 -0.03376 0.00000 0.02696 0.02340 2.97216 A4 2.09611 0.00149 0.00000 -0.00084 -0.00109 2.09502 A5 2.09281 -0.00083 0.00000 -0.00224 -0.00211 2.09070 A6 2.09425 -0.00065 0.00000 0.00309 0.00321 2.09747 A7 2.09584 -0.00323 0.00000 0.00925 0.00934 2.10518 A8 2.09198 0.00153 0.00000 -0.00506 -0.00516 2.08682 A9 2.09537 0.00170 0.00000 -0.00417 -0.00426 2.09111 A10 2.09213 -0.00185 0.00000 -0.01175 -0.01115 2.08098 A11 2.09359 0.01555 0.00000 0.00862 0.00773 2.10132 A12 2.09690 -0.01360 0.00000 0.00472 0.00387 2.10078 A13 2.08785 0.01072 0.00000 -0.00212 -0.00350 2.08435 A14 2.08306 -0.03212 0.00000 -0.05952 -0.06198 2.02108 A15 2.11004 0.02145 0.00000 0.05310 0.04886 2.15890 A16 2.09809 -0.00647 0.00000 0.00730 0.00804 2.10613 A17 2.09148 0.00315 0.00000 -0.00522 -0.00561 2.08587 A18 2.09362 0.00332 0.00000 -0.00206 -0.00247 2.09115 A19 2.09575 -0.00069 0.00000 -0.00234 -0.00242 2.09334 A20 2.09430 0.00049 0.00000 0.00385 0.00381 2.09811 A21 2.09312 0.00020 0.00000 -0.00158 -0.00160 2.09152 A22 1.93610 -0.03049 0.00000 -0.12073 -0.10134 1.83477 A23 1.93922 -0.00118 0.00000 0.03429 0.02778 1.96701 A24 1.90345 0.00811 0.00000 -0.03508 -0.04371 1.85975 A25 2.48958 -0.02386 0.00000 0.17329 0.16590 2.65548 A26 1.79639 0.01113 0.00000 -0.06186 -0.06388 1.73250 A27 1.84410 0.01751 0.00000 0.09960 0.09793 1.94203 A28 1.93532 0.00520 0.00000 0.03022 0.02858 1.96390 A29 1.89362 -0.00522 0.00000 -0.01890 -0.02194 1.87168 D1 -2.37658 0.03850 0.00000 -0.30141 -0.30286 -2.67944 D2 -2.65567 -0.00354 0.00000 -0.13891 -0.13747 -2.79314 D3 -0.61144 0.00937 0.00000 0.13161 0.13336 -0.47808 D4 1.50906 -0.00207 0.00000 0.02753 0.03151 1.54056 D5 -0.01215 0.00058 0.00000 -0.00167 -0.00206 -0.01421 D6 3.12808 0.00155 0.00000 0.01162 0.01200 3.14008 D7 3.13491 -0.00025 0.00000 -0.00435 -0.00475 3.13016 D8 -0.00804 0.00072 0.00000 0.00894 0.00931 0.00126 D9 -0.01370 -0.00063 0.00000 -0.01556 -0.01598 -0.02969 D10 3.13277 -0.00040 0.00000 0.00103 0.00139 3.13416 D11 3.12242 0.00020 0.00000 -0.01289 -0.01330 3.10912 D12 -0.01429 0.00044 0.00000 0.00369 0.00407 -0.01022 D13 0.03551 0.00044 0.00000 0.01145 0.01241 0.04793 D14 3.14126 0.00300 0.00000 0.06243 0.06377 -3.07815 D15 -3.10472 -0.00053 0.00000 -0.00186 -0.00168 -3.10640 D16 0.00103 0.00203 0.00000 0.04912 0.04968 0.05071 D17 -0.03309 -0.00166 0.00000 -0.00434 -0.00504 -0.03813 D18 3.03726 0.00000 0.00000 -0.13756 -0.13355 2.90372 D19 -3.13877 -0.00482 0.00000 -0.05550 -0.05646 3.08795 D20 -0.06842 -0.00317 0.00000 -0.18872 -0.18497 -0.25339 D21 -1.71887 -0.00716 0.00000 -0.22178 -0.22339 -1.94226 D22 0.32948 -0.00062 0.00000 -0.17147 -0.17072 0.15876 D23 1.38678 -0.00435 0.00000 -0.17100 -0.17176 1.21503 D24 -2.84805 0.00219 0.00000 -0.12070 -0.11909 -2.96714 D25 0.00738 0.00155 0.00000 -0.01245 -0.01254 -0.00516 D26 -3.13253 0.00042 0.00000 -0.02287 -0.02372 3.12693 D27 -3.06184 0.00211 0.00000 0.12762 0.13149 -2.93036 D28 0.08143 0.00097 0.00000 0.11719 0.12031 0.20174 D29 0.85748 -0.01717 0.00000 0.23381 0.24178 1.09926 D30 -1.28387 -0.00117 0.00000 0.29366 0.29173 -0.99214 D31 2.42642 0.00381 0.00000 0.12681 0.12036 2.54677 D32 -2.35628 -0.01597 0.00000 0.09646 0.10471 -2.25157 D33 1.78555 0.00002 0.00000 0.15631 0.15466 1.94021 D34 -0.78735 0.00500 0.00000 -0.01054 -0.01672 -0.80406 D35 0.01600 -0.00040 0.00000 0.02255 0.02327 0.03927 D36 -3.13047 -0.00063 0.00000 0.00599 0.00598 -3.12449 D37 -3.12728 0.00074 0.00000 0.03299 0.03448 -3.09279 D38 0.00944 0.00050 0.00000 0.01643 0.01719 0.02663 Item Value Threshold Converged? Maximum Force 0.051854 0.000450 NO RMS Force 0.012254 0.000300 NO Maximum Displacement 1.280857 0.001800 NO RMS Displacement 0.241704 0.001200 NO Predicted change in Energy= 2.015334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.762342 -0.285143 -0.791099 2 8 0 1.516268 1.249363 -0.112942 3 8 0 3.209252 -0.453459 -0.885414 4 6 0 -2.933718 -0.957344 -0.227572 5 6 0 -1.701382 -1.465905 0.201415 6 6 0 -0.601309 -0.619160 0.370264 7 6 0 -0.761755 0.782452 0.157325 8 6 0 -1.998679 1.275244 -0.259012 9 6 0 -3.077760 0.407942 -0.474608 10 1 0 -3.775558 -1.628170 -0.364347 11 1 0 -1.598203 -2.529265 0.392747 12 1 0 -2.126246 2.343329 -0.408298 13 1 0 -4.029129 0.803985 -0.813627 14 6 0 0.351516 1.648601 0.656485 15 6 0 0.741138 -1.181832 0.752477 16 1 0 0.458694 1.433147 1.735897 17 1 0 1.042853 2.589925 0.582691 18 1 0 1.017190 -0.890748 1.758760 19 1 0 0.763985 -2.278451 0.713248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.695629 0.000000 3 O 1.459717 2.522402 0.000000 4 C 4.777279 4.968407 6.198608 0.000000 5 C 3.791658 4.221939 5.130358 1.400470 0.000000 6 C 2.654652 2.865134 4.015540 2.431442 1.398445 7 C 2.900057 2.341033 4.287619 2.809352 2.437201 8 C 4.106483 3.518076 5.522983 2.420689 2.795403 9 C 4.899707 4.684430 6.359033 1.394912 2.421307 10 H 5.714383 6.028832 7.102044 1.085085 2.156066 11 H 4.210800 4.922771 5.390203 2.153910 1.085352 12 H 4.709196 3.814696 6.042947 3.402810 3.881047 13 H 5.893034 5.607204 7.347141 2.155381 3.406041 14 C 2.797373 1.451914 3.868173 4.285471 3.757875 15 C 2.056584 2.694529 3.050377 3.809916 2.519975 16 H 3.322308 2.137860 4.242184 4.591090 3.927475 17 H 3.266646 1.582762 4.013826 5.390061 4.911818 18 H 2.724664 2.886594 3.462371 4.422627 3.185399 19 H 2.689434 3.700539 3.444655 4.037755 2.645796 6 7 8 9 10 6 C 0.000000 7 C 1.426745 0.000000 8 C 2.436678 1.395049 0.000000 9 C 2.810971 2.429708 1.401111 0.000000 10 H 3.410808 3.894387 3.405614 2.155187 0.000000 11 H 2.154717 3.423819 3.880652 3.401261 2.475083 12 H 3.421686 2.148978 1.085986 2.157661 4.300577 13 H 3.895753 3.408657 2.156944 1.084844 2.486268 14 C 2.476395 1.496244 2.549695 3.818185 5.367686 15 C 1.504942 2.543876 3.816665 4.314754 4.674083 16 H 2.683378 2.098759 3.169113 4.294634 5.631302 17 H 3.612010 2.589306 3.418737 4.781045 6.473507 18 H 2.149702 2.920418 4.225920 4.841813 5.293563 19 H 2.175985 3.464975 4.605035 4.835981 4.710788 11 12 13 14 15 11 H 0.000000 12 H 4.966153 0.000000 13 H 4.298290 2.480894 0.000000 14 C 4.617956 2.784908 4.697302 0.000000 15 C 2.723508 4.689995 5.399222 2.858736 0.000000 16 H 4.662143 3.479644 5.199660 1.105911 2.808025 17 H 5.763450 3.329573 5.555563 1.170250 3.787613 18 H 3.375057 5.003658 5.912244 2.847179 1.083300 19 H 2.396989 5.565263 5.899720 3.949061 1.097558 16 17 18 19 16 H 0.000000 17 H 1.734723 0.000000 18 H 2.390173 3.674083 0.000000 19 H 3.861990 4.878104 1.755827 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 16 0 1.823146 -0.338760 -0.548082 2 8 0 1.556571 1.215619 0.074813 3 8 0 3.270256 -0.530039 -0.540388 4 6 0 -2.910277 -0.929475 -0.286995 5 6 0 -1.717800 -1.444675 0.236344 6 6 0 -0.618194 -0.609765 0.458693 7 6 0 -0.741612 0.788218 0.201763 8 6 0 -1.939767 1.288039 -0.308890 9 6 0 -3.015620 0.431108 -0.575953 10 1 0 -3.751616 -1.591424 -0.464142 11 1 0 -1.644669 -2.504270 0.459721 12 1 0 -2.039978 2.353760 -0.492090 13 1 0 -3.935636 0.832080 -0.987874 14 6 0 0.349284 1.650615 0.753997 15 6 0 0.686410 -1.181799 0.944116 16 1 0 0.380273 1.460775 1.843051 17 1 0 1.058934 2.579823 0.704448 18 1 0 0.898857 -0.869557 1.959454 19 1 0 0.694356 -2.279271 0.932900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1738033 0.7053249 0.5977260 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 339.8393021023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000338 -0.000983 0.009049 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238626836250E-02 A.U. after 19 cycles NFock= 18 Conv=0.24D-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 16 -0.018581809 -0.018322620 0.037708447 2 8 0.024123593 -0.025516474 -0.014611014 3 8 -0.010892345 -0.004117811 0.009208722 4 6 0.002059378 0.001245535 0.000556082 5 6 0.000221438 0.001019197 -0.004853291 6 6 0.012866990 -0.001986713 0.002403366 7 6 -0.013311296 0.014140880 0.013030870 8 6 0.002165217 0.001034605 -0.001374462 9 6 0.001776668 -0.000066322 0.000541343 10 1 -0.001636259 -0.001292593 -0.000083692 11 1 0.000094543 -0.001898353 0.000476583 12 1 -0.000205529 0.002077527 -0.000693479 13 1 -0.001557815 0.000798934 -0.000712677 14 6 0.042306006 -0.022051924 -0.004638640 15 6 -0.005687171 0.018217639 -0.039431763 16 1 0.002905414 -0.003187776 0.004634361 17 1 -0.053068734 0.030424713 0.003625854 18 1 0.010025731 0.004128772 -0.001837480 19 1 0.006395978 0.005352785 -0.003949129 ------------------------------------------------------------------- Cartesian Forces: Max 0.053068734 RMS 0.014966930 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 0.095972971 RMS 0.027869904 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07135 -0.00569 0.00107 0.01011 0.01108 Eigenvalues --- 0.01223 0.01928 0.02365 0.02627 0.02715 Eigenvalues --- 0.03006 0.03988 0.04922 0.05274 0.06395 Eigenvalues --- 0.08078 0.08883 0.10035 0.10946 0.11036 Eigenvalues --- 0.11107 0.11509 0.13953 0.14227 0.15029 Eigenvalues --- 0.15496 0.15558 0.16266 0.17241 0.18119 Eigenvalues --- 0.21629 0.24221 0.25808 0.27241 0.27473 Eigenvalues --- 0.27685 0.28530 0.29116 0.29170 0.30012 Eigenvalues --- 0.36515 0.42604 0.45410 0.51573 0.52407 Eigenvalues --- 0.53003 0.64605 0.70024 0.78113 5.34594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D31 D34 A3 R4 1 0.46536 -0.41456 -0.31830 0.29359 -0.24069 A25 D21 D22 A2 R18 1 0.23287 0.20449 0.17385 0.17118 0.16729 RFO step: Lambda0=4.581344086D-02 Lambda=-8.23705752D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12452151 RMS(Int)= 0.07111289 Iteration 2 RMS(Cart)= 0.08968769 RMS(Int)= 0.03257656 Iteration 3 RMS(Cart)= 0.04984352 RMS(Int)= 0.00616572 Iteration 4 RMS(Cart)= 0.00402484 RMS(Int)= 0.00393425 Iteration 5 RMS(Cart)= 0.00021931 RMS(Int)= 0.00393353 Iteration 6 RMS(Cart)= 0.00000526 RMS(Int)= 0.00393353 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00393353 Iteration 1 RMS(Cart)= 0.00102829 RMS(Int)= 0.00012563 Iteration 2 RMS(Cart)= 0.00011326 RMS(Int)= 0.00013164 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00013300 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00013315 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20427 -0.00273 0.00000 -0.06198 -0.06198 3.14230 R2 2.75847 -0.01092 0.00000 -0.00253 -0.00253 2.75594 R3 2.74372 -0.07572 0.00000 0.00000 0.00000 2.74372 R4 2.99099 0.06575 0.00000 0.05673 0.06205 3.05304 R5 2.64650 0.00562 0.00000 -0.00667 -0.00687 2.63963 R6 2.63600 0.00964 0.00000 0.00439 0.00409 2.64009 R7 2.05051 0.00208 0.00000 0.00420 0.00420 2.05471 R8 2.64268 -0.00304 0.00000 0.01120 0.01127 2.65395 R9 2.05102 0.00195 0.00000 0.00418 0.00418 2.05519 R10 2.69616 -0.03795 0.00000 -0.02129 -0.02095 2.67521 R11 2.84393 -0.01226 0.00000 -0.02345 -0.02345 2.82048 R12 2.63626 -0.00590 0.00000 0.01054 0.01074 2.64701 R13 2.82749 -0.02260 0.00000 -0.01565 -0.01565 2.81184 R14 2.64772 0.00265 0.00000 -0.00786 -0.00797 2.63974 R15 2.05222 0.00216 0.00000 0.00415 0.00415 2.05636 R16 2.05006 0.00188 0.00000 0.00392 0.00392 2.05398 R17 2.08987 0.00543 0.00000 0.00266 0.00266 2.09253 R18 2.21145 -0.01229 0.00000 -0.01410 -0.01653 2.19492 R19 2.04714 0.00196 0.00000 0.02074 0.02074 2.06788 R20 2.07408 -0.00507 0.00000 0.01323 0.01323 2.08732 A1 1.84839 0.00417 0.00000 0.04638 0.04638 1.89477 A2 2.18611 -0.07810 0.00000 0.13238 0.13331 2.31942 A3 2.97216 -0.08764 0.00000 0.12239 0.11663 3.08879 A4 2.09502 0.00199 0.00000 -0.00116 -0.00131 2.09370 A5 2.09070 -0.00104 0.00000 0.00225 0.00233 2.09303 A6 2.09747 -0.00094 0.00000 -0.00110 -0.00102 2.09644 A7 2.10518 -0.01201 0.00000 0.00500 0.00518 2.11036 A8 2.08682 0.00579 0.00000 -0.00175 -0.00186 2.08497 A9 2.09111 0.00615 0.00000 -0.00320 -0.00329 2.08782 A10 2.08098 0.00640 0.00000 -0.00591 -0.00578 2.07520 A11 2.10132 0.04601 0.00000 -0.03027 -0.03129 2.07004 A12 2.10078 -0.05270 0.00000 0.03715 0.03585 2.13662 A13 2.08435 0.01923 0.00000 0.00436 0.00363 2.08798 A14 2.02108 -0.04185 0.00000 0.06880 0.06699 2.08807 A15 2.15890 0.02556 0.00000 -0.05338 -0.05603 2.10287 A16 2.10613 -0.01527 0.00000 0.00176 0.00224 2.10837 A17 2.08587 0.00769 0.00000 -0.00177 -0.00201 2.08386 A18 2.09115 0.00752 0.00000 0.00002 -0.00024 2.09091 A19 2.09334 -0.00057 0.00000 -0.00353 -0.00363 2.08971 A20 2.09811 0.00047 0.00000 -0.00006 -0.00004 2.09808 A21 2.09152 0.00010 0.00000 0.00379 0.00381 2.09533 A22 1.83477 -0.03057 0.00000 0.00188 0.00834 1.84310 A23 1.96701 -0.05108 0.00000 -0.00506 -0.00702 1.95999 A24 1.85975 0.03210 0.00000 0.02495 0.02276 1.88250 A25 2.65548 -0.05453 0.00000 -0.11502 -0.13384 2.52164 A26 1.73250 0.01548 0.00000 0.06868 0.08406 1.81657 A27 1.94203 0.01304 0.00000 -0.00931 -0.00950 1.93253 A28 1.96390 0.00982 0.00000 -0.01709 -0.01727 1.94662 A29 1.87168 -0.00114 0.00000 -0.01467 -0.01503 1.85665 D1 -2.67944 0.02360 0.00000 0.49831 0.49585 -2.18359 D2 -2.79314 0.00278 0.00000 0.70939 0.71186 -2.08128 D3 -0.47808 -0.03282 0.00000 -0.18854 -0.17221 -0.65029 D4 1.54056 -0.03823 0.00000 -0.16016 -0.14355 1.39701 D5 -0.01421 0.00541 0.00000 -0.00522 -0.00529 -0.01950 D6 3.14008 0.01204 0.00000 -0.00909 -0.00826 3.13182 D7 3.13016 -0.00142 0.00000 -0.00280 -0.00313 3.12702 D8 0.00126 0.00520 0.00000 -0.00667 -0.00610 -0.00484 D9 -0.02969 -0.00511 0.00000 0.01545 0.01498 -0.01471 D10 3.13416 -0.00515 0.00000 0.00491 0.00509 3.13925 D11 3.10912 0.00175 0.00000 0.01303 0.01283 3.12194 D12 -0.01022 0.00171 0.00000 0.00249 0.00294 -0.00728 D13 0.04793 0.00440 0.00000 -0.00036 0.00023 0.04816 D14 -3.07815 0.02629 0.00000 -0.07190 -0.06929 3.13575 D15 -3.10640 -0.00224 0.00000 0.00353 0.00322 -3.10318 D16 0.05071 0.01965 0.00000 -0.06801 -0.06630 -0.01559 D17 -0.03813 -0.01466 0.00000 -0.00426 -0.00480 -0.04293 D18 2.90372 0.00350 0.00000 0.09293 0.09630 3.00002 D19 3.08795 -0.03565 0.00000 0.06665 0.06688 -3.12836 D20 -0.25339 -0.01748 0.00000 0.16384 0.16798 -0.08541 D21 -1.94226 -0.01936 0.00000 0.23127 0.23099 -1.71127 D22 0.15876 -0.00476 0.00000 0.19393 0.19394 0.35269 D23 1.21503 0.00223 0.00000 0.15930 0.15929 1.37432 D24 -2.96714 0.01684 0.00000 0.12196 0.12224 -2.84491 D25 -0.00516 0.01467 0.00000 0.01470 0.01479 0.00963 D26 3.12693 0.00787 0.00000 0.01519 0.01438 3.14131 D27 -2.93036 0.00313 0.00000 -0.10598 -0.10212 -3.03247 D28 0.20174 -0.00366 0.00000 -0.10549 -0.10252 0.09921 D29 1.09926 -0.09597 0.00000 -0.23563 -0.23425 0.86501 D30 -0.99214 -0.03753 0.00000 -0.24277 -0.24173 -1.23387 D31 2.54677 -0.01758 0.00000 -0.16657 -0.16857 2.37820 D32 -2.25157 -0.07823 0.00000 -0.12560 -0.12451 -2.37608 D33 1.94021 -0.01979 0.00000 -0.13275 -0.13198 1.80823 D34 -0.80406 0.00016 0.00000 -0.05654 -0.05883 -0.86289 D35 0.03927 -0.00506 0.00000 -0.02026 -0.01977 0.01951 D36 -3.12449 -0.00502 0.00000 -0.00981 -0.00994 -3.13443 D37 -3.09279 0.00176 0.00000 -0.02074 -0.01935 -3.11214 D38 0.02663 0.00180 0.00000 -0.01028 -0.00952 0.01711 Item Value Threshold Converged? Maximum Force 0.093152 0.000450 NO RMS Force 0.026664 0.000300 NO Maximum Displacement 1.444004 0.001800 NO RMS Displacement 0.247646 0.001200 NO Predicted change in Energy=-3.911040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.025645 -0.343018 -0.590539 2 8 0 1.496214 1.194379 -0.242510 3 8 0 3.399838 -0.478148 -0.121279 4 6 0 -2.958287 -0.948661 -0.178601 5 6 0 -1.697319 -1.464532 0.129582 6 6 0 -0.586576 -0.617234 0.273446 7 6 0 -0.773620 0.781366 0.159304 8 6 0 -2.043824 1.287726 -0.144406 9 6 0 -3.131421 0.429903 -0.324908 10 1 0 -3.804434 -1.620685 -0.299667 11 1 0 -1.573660 -2.538235 0.250651 12 1 0 -2.183318 2.363452 -0.230970 13 1 0 -4.110361 0.835549 -0.566824 14 6 0 0.347994 1.702839 0.486265 15 6 0 0.735211 -1.222865 0.610707 16 1 0 0.500788 1.676193 1.582668 17 1 0 0.920715 2.653643 0.144147 18 1 0 0.932716 -1.148257 1.684423 19 1 0 0.763199 -2.298906 0.362900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.662833 0.000000 3 O 1.458379 2.536894 0.000000 4 C 5.037468 4.943611 6.375769 0.000000 5 C 3.954343 4.172160 5.197778 1.396832 0.000000 6 C 2.765025 2.808232 4.008322 2.437048 1.404408 7 C 3.108439 2.341833 4.368393 2.807124 2.428613 8 C 4.406693 3.542628 5.722963 2.416369 2.787482 9 C 5.221427 4.691079 6.597224 1.397076 2.419110 10 H 5.975522 6.002060 7.296488 1.087307 2.156054 11 H 4.299021 4.857958 5.396107 2.151324 1.087561 12 H 5.016935 3.860806 6.265649 3.401972 3.875519 13 H 6.248213 5.627400 7.637238 2.159027 3.405602 14 C 2.856493 1.451914 3.799943 4.289987 3.787184 15 C 1.970366 2.673981 2.861930 3.786835 2.491403 16 H 3.335451 2.134079 3.993634 4.685843 4.099669 17 H 3.277287 1.615597 4.003076 5.303529 4.879926 18 H 2.649217 3.085214 3.129903 4.318634 3.071587 19 H 2.515614 3.620342 3.240595 3.995728 2.608595 6 7 8 9 10 6 C 0.000000 7 C 1.415661 0.000000 8 C 2.434552 1.400735 0.000000 9 C 2.816161 2.432532 1.396892 0.000000 10 H 3.419061 3.894398 3.403338 2.158355 0.000000 11 H 2.159885 3.415869 3.874933 3.401137 2.474085 12 H 3.418846 2.154659 1.088181 2.155536 4.301870 13 H 3.903037 3.415266 2.157192 1.086920 2.489589 14 C 2.510269 1.487962 2.508158 3.792716 5.376444 15 C 1.492533 2.548976 3.820510 4.307884 4.647087 16 H 2.855912 2.109691 3.099797 4.287776 5.739993 17 H 3.603787 2.525157 3.276810 4.645948 6.387008 18 H 2.140348 2.993496 4.258923 4.800543 5.157556 19 H 2.158220 3.448382 4.582649 4.804950 4.665002 11 12 13 14 15 11 H 0.000000 12 H 4.962880 0.000000 13 H 4.299481 2.482092 0.000000 14 C 4.662079 2.712632 4.662416 0.000000 15 C 2.681553 4.699776 5.394740 2.953839 0.000000 16 H 4.882521 3.311499 5.156519 1.107318 3.066627 17 H 5.760977 3.140054 5.396543 1.161501 3.908888 18 H 3.204632 5.070552 5.868239 3.147416 1.094276 19 H 2.351763 5.547272 5.868627 4.025118 1.104561 16 17 18 19 16 H 0.000000 17 H 1.789159 0.000000 18 H 2.859098 4.102078 0.000000 19 H 4.166306 4.959880 1.760440 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 16 0 2.012963 -0.309752 -0.517835 2 8 0 1.458851 1.215769 -0.156227 3 8 0 3.379144 -0.436716 -0.023571 4 6 0 -2.970688 -0.978560 -0.214516 5 6 0 -1.710082 -1.484907 0.110481 6 6 0 -0.612365 -0.627433 0.289691 7 6 0 -0.813465 0.770593 0.193890 8 6 0 -2.083282 1.267255 -0.126969 9 6 0 -3.157015 0.400106 -0.342511 10 1 0 -3.806375 -1.658148 -0.362923 11 1 0 -1.576284 -2.558931 0.217064 12 1 0 -2.233612 2.342570 -0.199340 13 1 0 -4.135682 0.798400 -0.597399 14 6 0 0.290651 1.699427 0.557522 15 6 0 0.709522 -1.223295 0.643553 16 1 0 0.422149 1.657015 1.656187 17 1 0 0.858836 2.662029 0.241853 18 1 0 0.884982 -1.163604 1.722019 19 1 0 0.754957 -2.294854 0.379441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3689251 0.6760634 0.5583291 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 339.1871080239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.003955 0.002808 -0.012551 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247414884640E-01 A.U. after 19 cycles NFock= 18 Conv=0.28D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025853879 -0.014151071 0.030087324 2 8 0.024080912 -0.016262447 -0.010708769 3 8 -0.007205624 -0.003705006 0.003792396 4 6 0.001130692 0.000057117 0.000406696 5 6 -0.000592927 0.000487598 -0.004298256 6 6 0.005462298 0.000042664 0.004865071 7 6 -0.013350424 0.014307184 -0.000842722 8 6 0.000387516 0.000797092 -0.001018283 9 6 0.000620201 0.000429599 0.000224272 10 1 -0.000696050 -0.000544477 0.000043094 11 1 0.000034399 -0.000873993 0.000102611 12 1 -0.000090563 0.000846112 -0.000537942 13 1 -0.000643080 0.000330210 -0.000227461 14 6 0.044671614 -0.020647651 -0.000019811 15 6 0.009234497 0.010074550 -0.027018598 16 1 0.002876752 -0.001123673 0.002062858 17 1 -0.050970260 0.022694422 0.003926840 18 1 0.007826856 0.004352654 -0.002385657 19 1 0.003077072 0.002889115 0.001546337 ------------------------------------------------------------------- Cartesian Forces: Max 0.050970260 RMS 0.013154422 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 0.083823732 RMS 0.023098829 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04689 0.00102 0.01018 0.01109 0.01224 Eigenvalues --- 0.01559 0.01949 0.02367 0.02628 0.02716 Eigenvalues --- 0.03011 0.04120 0.05033 0.05304 0.06424 Eigenvalues --- 0.07995 0.08870 0.09311 0.10946 0.11035 Eigenvalues --- 0.11104 0.11375 0.13738 0.14200 0.15047 Eigenvalues --- 0.15505 0.15595 0.16319 0.17131 0.18098 Eigenvalues --- 0.21630 0.24159 0.25770 0.27229 0.27475 Eigenvalues --- 0.27682 0.28529 0.29114 0.29168 0.29960 Eigenvalues --- 0.36539 0.42497 0.45385 0.51594 0.52406 Eigenvalues --- 0.53006 0.64029 0.69738 0.76554 5.37386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D34 R4 D1 A3 1 0.44485 0.35318 0.32827 0.31612 -0.25580 A25 D3 R18 D4 D21 1 -0.24646 -0.23283 -0.18446 -0.17340 -0.15906 RFO step: Lambda0=4.891689248D-02 Lambda=-3.91024926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.04918268 RMS(Int)= 0.05974134 Iteration 2 RMS(Cart)= 0.05285704 RMS(Int)= 0.02683373 Iteration 3 RMS(Cart)= 0.03767350 RMS(Int)= 0.00195006 Iteration 4 RMS(Cart)= 0.00254118 RMS(Int)= 0.00158671 Iteration 5 RMS(Cart)= 0.00001009 RMS(Int)= 0.00158668 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00158668 Iteration 1 RMS(Cart)= 0.00097412 RMS(Int)= 0.00011019 Iteration 2 RMS(Cart)= 0.00010386 RMS(Int)= 0.00011532 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00011644 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00011657 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14230 -0.00111 0.00000 -0.01711 -0.01711 3.12519 R2 2.75594 -0.00523 0.00000 0.01004 0.01004 2.76597 R3 2.74372 -0.07234 0.00000 0.00000 0.00000 2.74372 R4 3.05304 0.06276 0.00000 -0.16083 -0.15630 2.89673 R5 2.63963 0.00544 0.00000 -0.00814 -0.00823 2.63140 R6 2.64009 0.00892 0.00000 0.00577 0.00545 2.64554 R7 2.05471 0.00087 0.00000 -0.00090 -0.00090 2.05381 R8 2.65395 -0.00177 0.00000 0.00858 0.00876 2.66271 R9 2.05519 0.00088 0.00000 0.00013 0.00013 2.05532 R10 2.67521 -0.02385 0.00000 -0.01580 -0.01545 2.65976 R11 2.82048 0.00451 0.00000 0.01151 0.01151 2.83199 R12 2.64701 -0.00507 0.00000 0.01829 0.01840 2.66540 R13 2.81184 -0.02350 0.00000 0.00431 0.00431 2.81616 R14 2.63974 0.00224 0.00000 -0.00881 -0.00904 2.63071 R15 2.05636 0.00089 0.00000 -0.00008 -0.00008 2.05628 R16 2.05398 0.00075 0.00000 -0.00011 -0.00011 2.05387 R17 2.09253 0.00247 0.00000 0.00768 0.00768 2.10021 R18 2.19492 -0.01305 0.00000 0.00585 0.00428 2.19920 R19 2.06788 -0.00063 0.00000 -0.00729 -0.00729 2.06059 R20 2.08732 -0.00308 0.00000 0.01253 0.01253 2.09985 A1 1.89477 0.00582 0.00000 0.02512 0.02512 1.91989 A2 2.31942 -0.07375 0.00000 0.01308 0.01457 2.33399 A3 3.08879 -0.08382 0.00000 0.04589 0.04449 3.13328 A4 2.09370 0.00310 0.00000 -0.00540 -0.00549 2.08821 A5 2.09303 -0.00157 0.00000 0.00596 0.00598 2.09901 A6 2.09644 -0.00151 0.00000 -0.00061 -0.00058 2.09586 A7 2.11036 -0.00873 0.00000 0.00346 0.00384 2.11420 A8 2.08497 0.00422 0.00000 0.00131 0.00111 2.08607 A9 2.08782 0.00447 0.00000 -0.00475 -0.00494 2.08288 A10 2.07520 0.00065 0.00000 0.00768 0.00719 2.08239 A11 2.07004 0.03816 0.00000 -0.02712 -0.02863 2.04140 A12 2.13662 -0.03813 0.00000 0.01469 0.01251 2.14913 A13 2.08798 0.01933 0.00000 -0.01415 -0.01419 2.07379 A14 2.08807 -0.06354 0.00000 0.09858 0.09736 2.18542 A15 2.10287 0.04490 0.00000 -0.07769 -0.07909 2.02378 A16 2.10837 -0.01432 0.00000 0.00956 0.00982 2.11819 A17 2.08386 0.00724 0.00000 -0.00604 -0.00616 2.07770 A18 2.09091 0.00704 0.00000 -0.00352 -0.00366 2.08725 A19 2.08971 -0.00025 0.00000 -0.00099 -0.00120 2.08851 A20 2.09808 0.00019 0.00000 -0.00271 -0.00262 2.09545 A21 2.09533 0.00005 0.00000 0.00378 0.00387 2.09920 A22 1.84310 -0.04929 0.00000 0.02108 0.02931 1.87241 A23 1.95999 -0.01983 0.00000 -0.00501 -0.00498 1.95501 A24 1.88250 0.02013 0.00000 -0.03499 -0.03810 1.84440 A25 2.52164 -0.01552 0.00000 0.16256 0.16198 2.68362 A26 1.81657 -0.00526 0.00000 -0.08622 -0.09041 1.72616 A27 1.93253 0.01001 0.00000 0.00912 0.00913 1.94166 A28 1.94662 0.00611 0.00000 -0.01493 -0.01492 1.93170 A29 1.85665 -0.00136 0.00000 -0.00292 -0.00290 1.85375 D1 -2.18359 0.02137 0.00000 0.00045 0.00048 -2.18311 D2 -2.08128 -0.00322 0.00000 -0.08159 -0.08162 -2.16290 D3 -0.65029 -0.01613 0.00000 0.17073 0.16865 -0.48164 D4 1.39701 -0.03221 0.00000 0.13880 0.13776 1.53477 D5 -0.01950 0.00291 0.00000 -0.01695 -0.01721 -0.03671 D6 3.13182 0.00723 0.00000 -0.01907 -0.01848 3.11334 D7 3.12702 -0.00109 0.00000 -0.00642 -0.00678 3.12024 D8 -0.00484 0.00323 0.00000 -0.00854 -0.00805 -0.01289 D9 -0.01471 -0.00332 0.00000 0.02059 0.02014 0.00544 D10 3.13925 -0.00280 0.00000 0.01418 0.01448 -3.12945 D11 3.12194 0.00068 0.00000 0.01007 0.00975 3.13170 D12 -0.00728 0.00121 0.00000 0.00365 0.00409 -0.00319 D13 0.04816 0.00321 0.00000 0.00548 0.00611 0.05426 D14 3.13575 0.01586 0.00000 -0.09060 -0.08844 3.04730 D15 -3.10318 -0.00111 0.00000 0.00764 0.00741 -3.09577 D16 -0.01559 0.01154 0.00000 -0.08844 -0.08714 -0.10273 D17 -0.04293 -0.00939 0.00000 0.00310 0.00281 -0.04012 D18 3.00002 0.00116 0.00000 0.07629 0.07927 3.07929 D19 -3.12836 -0.02508 0.00000 0.10439 0.10484 -3.02351 D20 -0.08541 -0.01453 0.00000 0.17758 0.18131 0.09590 D21 -1.71127 -0.01520 0.00000 0.18871 0.18811 -1.52315 D22 0.35269 -0.00646 0.00000 0.18141 0.18080 0.53349 D23 1.37432 -0.00070 0.00000 0.08877 0.08938 1.46370 D24 -2.84491 0.00803 0.00000 0.08147 0.08206 -2.76284 D25 0.00963 0.00880 0.00000 0.00055 0.00023 0.00985 D26 3.14131 0.00435 0.00000 0.00051 -0.00065 3.14066 D27 -3.03247 0.00441 0.00000 -0.08344 -0.07911 -3.11159 D28 0.09921 -0.00005 0.00000 -0.08348 -0.07999 0.01922 D29 0.86501 -0.05642 0.00000 -0.27394 -0.27178 0.59324 D30 -1.23387 -0.01713 0.00000 -0.26150 -0.26156 -1.49542 D31 2.37820 -0.01793 0.00000 -0.36094 -0.36349 2.01472 D32 -2.37608 -0.04731 0.00000 -0.19635 -0.19389 -2.56997 D33 1.80823 -0.00802 0.00000 -0.18391 -0.18367 1.62456 D34 -0.86289 -0.00883 0.00000 -0.28334 -0.28560 -1.14849 D35 0.01951 -0.00245 0.00000 -0.01242 -0.01173 0.00777 D36 -3.13443 -0.00298 0.00000 -0.00606 -0.00611 -3.14054 D37 -3.11214 0.00202 0.00000 -0.01236 -0.01084 -3.12297 D38 0.01711 0.00150 0.00000 -0.00600 -0.00521 0.01190 Item Value Threshold Converged? Maximum Force 0.089156 0.000450 NO RMS Force 0.021711 0.000300 NO Maximum Displacement 0.604552 0.001800 NO RMS Displacement 0.139255 0.001200 NO Predicted change in Energy= 1.037421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.101603 -0.328454 -0.433839 2 8 0 1.544325 1.215003 -0.228489 3 8 0 3.413385 -0.475402 0.198636 4 6 0 -2.965240 -0.957789 -0.154460 5 6 0 -1.694129 -1.476456 0.078458 6 6 0 -0.572693 -0.631439 0.195654 7 6 0 -0.752242 0.763466 0.140684 8 6 0 -2.048446 1.273975 -0.079914 9 6 0 -3.144106 0.428586 -0.230971 10 1 0 -3.817308 -1.623797 -0.262208 11 1 0 -1.561770 -2.552617 0.163880 12 1 0 -2.191567 2.351829 -0.122202 13 1 0 -4.135121 0.841093 -0.401247 14 6 0 0.325091 1.776506 0.324898 15 6 0 0.727683 -1.275921 0.569211 16 1 0 0.401208 1.937837 1.421871 17 1 0 1.017221 2.641037 -0.032721 18 1 0 0.837740 -1.345276 1.651841 19 1 0 0.773868 -2.317669 0.185308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.653780 0.000000 3 O 1.463691 2.556030 0.000000 4 C 5.113415 5.006265 6.406577 0.000000 5 C 3.998492 4.222056 5.206078 1.392476 0.000000 6 C 2.764040 2.840952 3.989132 2.439952 1.409045 7 C 3.109147 2.369472 4.346332 2.819076 2.430694 8 C 4.462729 3.596326 5.741908 2.413885 2.777677 9 C 5.303935 4.753929 6.633434 1.399959 2.413994 10 H 6.061425 6.066880 7.335810 1.086828 2.155377 11 H 4.327178 4.898647 5.391493 2.148149 1.087630 12 H 5.070733 3.906477 6.285830 3.398997 3.865679 13 H 6.345520 5.694363 7.685894 2.159978 3.399940 14 C 2.857014 1.451914 3.824211 4.304931 3.836632 15 C 1.947167 2.740061 2.826863 3.776584 2.479158 16 H 3.386898 2.133751 4.048856 4.711947 4.225233 17 H 3.186637 1.532885 3.937934 5.369019 4.931280 18 H 2.642221 3.254217 3.082601 4.227946 2.983807 19 H 2.470465 3.639313 3.218878 3.993199 2.609610 6 7 8 9 10 6 C 0.000000 7 C 1.407486 0.000000 8 C 2.425775 1.410471 0.000000 9 C 2.813863 2.443621 1.392110 0.000000 10 H 3.423732 3.905890 3.399880 2.160198 0.000000 11 H 2.161067 3.413544 3.865113 3.398127 2.476229 12 H 3.409057 2.159551 1.088136 2.148959 4.297469 13 H 3.900710 3.426892 2.155192 1.086861 2.489181 14 C 2.573114 1.490245 2.459693 3.763138 5.391310 15 C 1.498626 2.555956 3.824948 4.305390 4.633489 16 H 3.008865 2.085913 2.949047 4.192729 5.772109 17 H 3.645418 2.585796 3.356993 4.717084 6.450902 18 H 2.149271 3.042767 4.264917 4.748333 5.040896 19 H 2.157940 3.438661 4.575555 4.802678 4.664828 11 12 13 14 15 11 H 0.000000 12 H 4.952987 0.000000 13 H 4.296368 2.477416 0.000000 14 C 4.725196 2.620012 4.614735 0.000000 15 C 2.652516 4.707509 5.391697 3.088540 0.000000 16 H 5.059645 3.045986 5.010478 1.111382 3.340937 17 H 5.802059 3.223037 5.470122 1.163765 3.973502 18 H 3.070725 5.098285 5.807300 3.430613 1.090417 19 H 2.347523 5.540088 5.866855 4.121062 1.111194 16 17 18 19 16 H 0.000000 17 H 1.729103 0.000000 18 H 3.319981 4.331356 0.000000 19 H 4.447167 4.969458 1.760780 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 16 0 2.057811 -0.298537 -0.459523 2 8 0 1.490285 1.233179 -0.201168 3 8 0 3.373738 -0.456277 0.161640 4 6 0 -3.002855 -0.974490 -0.177105 5 6 0 -1.726852 -1.490985 0.032749 6 6 0 -0.611058 -0.641898 0.172265 7 6 0 -0.801070 0.752678 0.163810 8 6 0 -2.102045 1.260430 -0.033879 9 6 0 -3.192227 0.412271 -0.207372 10 1 0 -3.850553 -1.642966 -0.302586 11 1 0 -1.586209 -2.568345 0.082290 12 1 0 -2.253248 2.337991 -0.040205 13 1 0 -4.187060 0.822710 -0.359405 14 6 0 0.269725 1.767173 0.376013 15 6 0 0.695822 -1.288516 0.518427 16 1 0 0.350074 1.893128 1.477308 17 1 0 0.953742 2.648076 0.043628 18 1 0 0.811726 -1.392395 1.597679 19 1 0 0.747726 -2.316785 0.100431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3872499 0.6715896 0.5459761 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 338.5132930326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002078 0.001443 0.000811 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498457121392E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.017503476 -0.019340972 0.021660403 2 8 0.024537648 -0.027451911 -0.006004818 3 8 -0.010468579 -0.001948589 0.002376788 4 6 0.000719306 0.000450995 0.000590905 5 6 -0.000250151 0.001119841 -0.004609618 6 6 0.010207003 -0.000486385 0.015984510 7 6 -0.019241735 0.022766299 -0.018543032 8 6 0.000345422 -0.000287227 -0.000576540 9 6 0.000220468 -0.000092875 0.000204193 10 1 -0.000716360 -0.000682662 -0.000092894 11 1 0.000136746 -0.001017196 -0.000071904 12 1 -0.000180804 0.001092226 -0.000716295 13 1 -0.000747645 0.000449834 -0.000203284 14 6 0.044766115 -0.033471683 0.022479235 15 6 0.009128297 0.013130512 -0.031441911 16 1 0.003322625 -0.002069922 0.004734662 17 1 -0.053970448 0.038894285 -0.009726655 18 1 0.007227605 0.005332585 0.000365960 19 1 0.002467961 0.003612845 0.003590297 ------------------------------------------------------------------- Cartesian Forces: Max 0.053970448 RMS 0.015574586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088872366 RMS 0.023779910 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00359 0.00062 0.01098 0.01132 0.01221 Eigenvalues --- 0.01933 0.02281 0.02375 0.02624 0.02715 Eigenvalues --- 0.03002 0.03979 0.05036 0.05241 0.06338 Eigenvalues --- 0.07505 0.08353 0.08947 0.10945 0.11034 Eigenvalues --- 0.11109 0.11491 0.13758 0.14260 0.15030 Eigenvalues --- 0.15491 0.15602 0.16286 0.17173 0.18066 Eigenvalues --- 0.21654 0.24180 0.25772 0.27235 0.27475 Eigenvalues --- 0.27680 0.28521 0.29102 0.29166 0.29991 Eigenvalues --- 0.36546 0.42534 0.45384 0.51598 0.52394 Eigenvalues --- 0.52995 0.64262 0.69871 0.75941 5.37317 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D19 D16 D14 D30 1 0.39759 -0.38200 0.26856 0.26241 0.26200 D32 D20 D1 D3 D2 1 0.25371 -0.24401 -0.22407 0.15677 0.15392 RFO step: Lambda0=3.611412705D-02 Lambda=-7.20915027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.12396638 RMS(Int)= 0.04443097 Iteration 2 RMS(Cart)= 0.05868073 RMS(Int)= 0.00471468 Iteration 3 RMS(Cart)= 0.00307028 RMS(Int)= 0.00430201 Iteration 4 RMS(Cart)= 0.00004359 RMS(Int)= 0.00430197 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00430197 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00430197 Iteration 1 RMS(Cart)= 0.00023203 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00002686 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00002864 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12519 0.00746 0.00000 -0.00254 -0.00254 3.12265 R2 2.76597 -0.00816 0.00000 -0.00106 -0.00106 2.76491 R3 2.74372 -0.06144 0.00000 0.00000 0.00000 2.74372 R4 2.89673 0.07532 0.00000 0.10027 0.10034 2.99707 R5 2.63140 0.00693 0.00000 -0.00319 -0.00305 2.62835 R6 2.64554 0.00983 0.00000 0.00420 0.00314 2.64868 R7 2.05381 0.00099 0.00000 0.00643 0.00643 2.06024 R8 2.66271 -0.00218 0.00000 0.00623 0.00750 2.67021 R9 2.05532 0.00102 0.00000 0.00556 0.00556 2.06088 R10 2.65976 -0.02794 0.00000 -0.00922 -0.00792 2.65185 R11 2.83199 -0.00001 0.00000 -0.07447 -0.07447 2.75753 R12 2.66540 -0.00601 0.00000 0.00413 0.00381 2.66921 R13 2.81616 -0.03320 0.00000 -0.00592 -0.00592 2.81023 R14 2.63071 0.00284 0.00000 -0.00195 -0.00330 2.62741 R15 2.05628 0.00113 0.00000 0.00379 0.00379 2.06007 R16 2.05387 0.00088 0.00000 0.00337 0.00337 2.05724 R17 2.10021 0.00460 0.00000 0.02923 0.02923 2.12944 R18 2.19920 -0.01144 0.00000 -0.09398 -0.09299 2.10620 R19 2.06059 0.00075 0.00000 0.03450 0.03450 2.09509 R20 2.09985 -0.00452 0.00000 -0.01190 -0.01190 2.08795 A1 1.91989 0.00232 0.00000 -0.03492 -0.03492 1.88497 A2 2.33399 -0.06201 0.00000 -0.05662 -0.05383 2.28016 A3 3.13328 -0.07164 0.00000 -0.11020 -0.10779 3.02549 A4 2.08821 0.00378 0.00000 0.01066 0.00968 2.09789 A5 2.09901 -0.00198 0.00000 -0.00651 -0.00625 2.09276 A6 2.09586 -0.00176 0.00000 -0.00371 -0.00346 2.09240 A7 2.11420 -0.00907 0.00000 0.00747 0.00905 2.12325 A8 2.08607 0.00448 0.00000 -0.00113 -0.00194 2.08413 A9 2.08288 0.00457 0.00000 -0.00627 -0.00708 2.07581 A10 2.08239 -0.00110 0.00000 -0.02828 -0.03607 2.04632 A11 2.04140 0.04454 0.00000 0.06083 0.04693 2.08833 A12 2.14913 -0.04172 0.00000 0.00505 -0.00768 2.14146 A13 2.07379 0.02389 0.00000 0.02948 0.02933 2.10312 A14 2.18542 -0.08887 0.00000 0.02600 0.02396 2.20938 A15 2.02378 0.06504 0.00000 -0.05378 -0.05527 1.96851 A16 2.11819 -0.01686 0.00000 -0.01199 -0.01386 2.10433 A17 2.07770 0.00858 0.00000 0.00201 0.00296 2.08066 A18 2.08725 0.00825 0.00000 0.00988 0.01072 2.09797 A19 2.08851 -0.00077 0.00000 -0.00915 -0.01171 2.07679 A20 2.09545 0.00052 0.00000 0.00307 0.00432 2.09977 A21 2.09920 0.00025 0.00000 0.00616 0.00740 2.10661 A22 1.87241 -0.05517 0.00000 -0.03286 -0.03395 1.83846 A23 1.95501 -0.01370 0.00000 -0.14290 -0.14725 1.80776 A24 1.84440 0.02373 0.00000 -0.00191 -0.00581 1.83859 A25 2.68362 -0.02457 0.00000 0.00125 -0.01268 2.67095 A26 1.72616 -0.00037 0.00000 0.01398 0.02978 1.75594 A27 1.94166 0.00785 0.00000 0.02621 0.02548 1.96714 A28 1.93170 0.00636 0.00000 0.04591 0.04519 1.97689 A29 1.85375 -0.00107 0.00000 -0.00136 -0.00263 1.85112 D1 -2.18311 0.01918 0.00000 0.10761 0.10277 -2.08034 D2 -2.16290 -0.00048 0.00000 -0.04762 -0.04278 -2.20568 D3 -0.48164 -0.01884 0.00000 0.00550 0.01510 -0.46654 D4 1.53477 -0.03053 0.00000 -0.09327 -0.07455 1.46022 D5 -0.03671 0.00209 0.00000 0.07739 0.07670 0.03999 D6 3.11334 0.00529 0.00000 0.06765 0.06803 -3.10181 D7 3.12024 -0.00089 0.00000 0.04425 0.04381 -3.11913 D8 -0.01289 0.00231 0.00000 0.03450 0.03515 0.02225 D9 0.00544 -0.00253 0.00000 -0.08057 -0.08092 -0.07549 D10 -3.12945 -0.00197 0.00000 -0.09445 -0.09346 3.06027 D11 3.13170 0.00044 0.00000 -0.04751 -0.04807 3.08363 D12 -0.00319 0.00101 0.00000 -0.06139 -0.06061 -0.06380 D13 0.05426 0.00248 0.00000 0.03451 0.03530 0.08956 D14 3.04730 0.01121 0.00000 0.30551 0.30795 -2.92793 D15 -3.09577 -0.00071 0.00000 0.04426 0.04395 -3.05182 D16 -0.10273 0.00801 0.00000 0.31526 0.31660 0.21387 D17 -0.04012 -0.00704 0.00000 -0.14167 -0.14410 -0.18422 D18 3.07929 -0.00280 0.00000 -0.04604 -0.04577 3.03352 D19 -3.02351 -0.02430 0.00000 -0.43497 -0.43048 2.82919 D20 0.09590 -0.02006 0.00000 -0.33933 -0.33215 -0.23625 D21 -1.52315 -0.01472 0.00000 -0.20772 -0.21141 -1.73456 D22 0.53349 -0.00702 0.00000 -0.16350 -0.16622 0.36727 D23 1.46370 -0.00147 0.00000 0.07175 0.07447 1.53817 D24 -2.76284 0.00622 0.00000 0.11597 0.11966 -2.64318 D25 0.00985 0.00632 0.00000 0.14119 0.14362 0.15348 D26 3.14066 0.00305 0.00000 0.13035 0.13178 -3.01075 D27 -3.11159 0.00437 0.00000 0.05339 0.05716 -3.05442 D28 0.01922 0.00110 0.00000 0.04256 0.04532 0.06454 D29 0.59324 -0.04192 0.00000 0.14245 0.14266 0.73589 D30 -1.49542 -0.01071 0.00000 0.32573 0.32669 -1.16874 D31 2.01472 -0.01100 0.00000 0.24023 0.24106 2.25578 D32 -2.56997 -0.03819 0.00000 0.23656 0.23543 -2.33454 D33 1.62456 -0.00698 0.00000 0.41984 0.41946 2.04402 D34 -1.14849 -0.00727 0.00000 0.33433 0.33384 -0.81465 D35 0.00777 -0.00150 0.00000 -0.02921 -0.02754 -0.01977 D36 -3.14054 -0.00206 0.00000 -0.01531 -0.01496 3.12768 D37 -3.12297 0.00179 0.00000 -0.01827 -0.01553 -3.13851 D38 0.01190 0.00123 0.00000 -0.00437 -0.00295 0.00894 Item Value Threshold Converged? Maximum Force 0.088872 0.000450 NO RMS Force 0.022868 0.000300 NO Maximum Displacement 0.559443 0.001800 NO RMS Displacement 0.174697 0.001200 NO Predicted change in Energy=-2.393590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.966952 -0.271172 -0.487148 2 8 0 1.475556 1.278494 -0.191162 3 8 0 3.232242 -0.486262 0.215362 4 6 0 -2.967058 -0.934509 -0.079815 5 6 0 -1.722234 -1.467865 0.237115 6 6 0 -0.573419 -0.652998 0.350339 7 6 0 -0.756028 0.733913 0.239103 8 6 0 -1.992296 1.261704 -0.194709 9 6 0 -3.100632 0.435557 -0.343668 10 1 0 -3.838695 -1.586679 -0.139245 11 1 0 -1.626131 -2.541395 0.403372 12 1 0 -2.074626 2.330706 -0.391867 13 1 0 -4.057785 0.842299 -0.665480 14 6 0 0.275656 1.783669 0.451561 15 6 0 0.746593 -1.271400 0.417189 16 1 0 0.524875 1.738899 1.549596 17 1 0 0.844422 2.693170 0.148995 18 1 0 1.133785 -1.342825 1.453594 19 1 0 0.768325 -2.298797 0.011259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.652435 0.000000 3 O 1.463128 2.523008 0.000000 4 C 4.995036 4.964535 6.222490 0.000000 5 C 3.945468 4.236953 5.050826 1.390864 0.000000 6 C 2.701974 2.867435 3.811703 2.448222 1.413012 7 C 2.992032 2.337021 4.170814 2.788188 2.404451 8 C 4.255687 3.467895 5.524431 2.405558 2.776680 9 C 5.118638 4.655674 6.423983 1.401621 2.420807 10 H 5.962980 6.037647 7.164832 1.090233 2.152945 11 H 4.342486 4.956359 5.278514 2.147938 1.090571 12 H 4.807618 3.708264 6.038781 3.399329 3.866385 13 H 6.129361 5.570737 7.462268 2.165580 3.406807 14 C 2.822061 1.451914 3.734940 4.264510 3.822306 15 C 1.818669 2.720926 2.614503 3.761877 2.483170 16 H 3.204418 2.036174 3.749848 4.689956 4.129823 17 H 3.232966 1.585984 3.976792 5.266857 4.889754 18 H 2.368352 3.113414 2.582720 4.397156 3.106815 19 H 2.407567 3.652145 3.065588 3.977771 2.635212 6 7 8 9 10 6 C 0.000000 7 C 1.403297 0.000000 8 C 2.444662 1.412485 0.000000 9 C 2.837852 2.434298 1.390365 0.000000 10 H 3.431250 3.877000 3.394929 2.162397 0.000000 11 H 2.162651 3.392891 3.867213 3.405065 2.470092 12 H 3.421546 2.164848 1.090144 2.155597 4.303679 13 H 3.925380 3.425144 2.159576 1.088643 2.494967 14 C 2.582348 1.487110 2.415309 3.721440 5.351278 15 C 1.459220 2.512144 3.780549 4.277119 4.629675 16 H 2.892341 2.090000 3.099430 4.292720 5.740417 17 H 3.639732 2.531451 3.195966 4.571978 6.350729 18 H 2.146527 3.059285 4.390086 4.931844 5.227060 19 H 2.150327 3.401896 4.510057 4.750947 4.664161 11 12 13 14 15 11 H 0.000000 12 H 4.956906 0.000000 13 H 4.301718 2.494622 0.000000 14 C 4.724965 2.556255 4.573037 0.000000 15 C 2.691264 4.646398 5.359286 3.091345 0.000000 16 H 4.925604 3.298017 5.168290 1.126852 3.223881 17 H 5.793877 2.990777 5.302897 1.114555 3.974835 18 H 3.186953 5.214830 6.018109 3.393438 1.108672 19 H 2.438448 5.447676 5.797913 4.135591 1.104896 16 17 18 19 16 H 0.000000 17 H 1.724652 0.000000 18 H 3.142772 4.251466 0.000000 19 H 4.327671 4.994446 1.768551 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 16 0 1.960325 -0.265091 -0.525034 2 8 0 1.474366 1.270241 -0.154706 3 8 0 3.229017 -0.515270 0.159491 4 6 0 -2.972914 -0.935919 -0.120648 5 6 0 -1.727627 -1.486094 0.164079 6 6 0 -0.576219 -0.679845 0.308383 7 6 0 -0.756081 0.711125 0.262617 8 6 0 -1.993482 1.261143 -0.139171 9 6 0 -3.104641 0.445196 -0.319925 10 1 0 -3.846452 -1.582741 -0.205259 11 1 0 -1.633200 -2.566385 0.279831 12 1 0 -2.074321 2.338314 -0.286078 13 1 0 -4.062596 0.868497 -0.617047 14 6 0 0.279327 1.747662 0.517607 15 6 0 0.742642 -1.303539 0.338929 16 1 0 0.534603 1.651476 1.610941 17 1 0 0.848591 2.668982 0.254284 18 1 0 1.135477 -1.423792 1.368674 19 1 0 0.759597 -2.311049 -0.114317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3459228 0.7094380 0.5734021 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 341.4436987551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009026 -0.003308 0.003524 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158178628454E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 16 0.010570972 -0.001296409 -0.010478357 2 8 0.025999062 -0.024454801 -0.017274766 3 8 0.000906403 -0.001538624 0.002333872 4 6 -0.001048262 -0.001412869 0.000320276 5 6 0.000694464 -0.002796127 0.001377761 6 6 -0.015773790 0.007201468 -0.006637291 7 6 -0.024075686 0.036600727 -0.021736553 8 6 -0.005320479 -0.003710185 0.005598811 9 6 -0.000246177 0.000151954 -0.000277081 10 1 0.000332957 0.000179367 -0.000456160 11 1 0.000233119 0.000194668 -0.000729952 12 1 -0.000431287 -0.000175511 0.000237803 13 1 0.000258759 -0.000159030 0.000376358 14 6 0.057256486 -0.051322386 0.032631156 15 6 0.010622182 -0.000867360 0.011331864 16 1 -0.006094818 0.005287313 0.003326290 17 1 -0.050775135 0.043510676 -0.005654717 18 1 -0.002722816 -0.004067515 0.004719600 19 1 -0.000385953 -0.001325357 0.000991087 ------------------------------------------------------------------- Cartesian Forces: Max 0.057256486 RMS 0.017001969 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 0.044751155 RMS 0.009034742 Search for a saddle point. Step number 6 out of a maximum of 97 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 --- -0.02768 0.00074 0.01083 0.01151 0.01228 Eigenvalues --- 0.01919 0.02349 0.02616 0.02667 0.02744 Eigenvalues --- 0.03000 0.03944 0.05009 0.05334 0.06463 Eigenvalues --- 0.08188 0.08803 0.09836 0.10944 0.11034 Eigenvalues --- 0.11113 0.11466 0.14198 0.14292 0.14991 Eigenvalues --- 0.15473 0.15573 0.16208 0.17170 0.18103 Eigenvalues --- 0.21663 0.24239 0.25823 0.27247 0.27474 Eigenvalues --- 0.27677 0.28524 0.29113 0.29170 0.30010 Eigenvalues --- 0.36541 0.42636 0.45393 0.51559 0.52358 Eigenvalues --- 0.52969 0.64634 0.69997 0.77090 5.38541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D33 D19 D32 D16 1 0.39727 0.36958 -0.32776 0.30739 0.24108 D14 D30 D1 A3 D20 1 0.23027 0.22040 -0.18816 0.18045 -0.16579 RFO step: Lambda0=1.085639052D-02 Lambda=-4.00336086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.08788477 RMS(Int)= 0.02087645 Iteration 2 RMS(Cart)= 0.03836603 RMS(Int)= 0.00220020 Iteration 3 RMS(Cart)= 0.00089199 RMS(Int)= 0.00207868 Iteration 4 RMS(Cart)= 0.00001040 RMS(Int)= 0.00207867 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00207867 Iteration 1 RMS(Cart)= 0.00123248 RMS(Int)= 0.00015366 Iteration 2 RMS(Cart)= 0.00013787 RMS(Int)= 0.00016111 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00016282 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00016302 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12265 0.00753 0.00000 0.00257 0.00257 3.12522 R2 2.76491 0.00213 0.00000 -0.00373 -0.00372 2.76119 R3 2.74372 0.04475 0.00000 0.00000 0.00000 2.74372 R4 2.99707 0.01510 0.00000 0.12582 0.13171 3.12879 R5 2.62835 -0.00121 0.00000 0.00374 0.00376 2.63211 R6 2.64868 -0.00078 0.00000 0.00059 0.00030 2.64898 R7 2.06024 -0.00035 0.00000 -0.00356 -0.00356 2.05668 R8 2.67021 0.00121 0.00000 -0.00417 -0.00393 2.66628 R9 2.06088 -0.00028 0.00000 -0.00468 -0.00468 2.05620 R10 2.65185 0.00308 0.00000 0.00525 0.00537 2.65722 R11 2.75753 0.01023 0.00000 0.07538 0.07538 2.83290 R12 2.66921 0.00344 0.00000 -0.00609 -0.00598 2.66323 R13 2.81023 0.00592 0.00000 0.01286 0.01286 2.82310 R14 2.62741 0.00086 0.00000 0.00541 0.00521 2.63262 R15 2.06007 -0.00018 0.00000 -0.00497 -0.00497 2.05511 R16 2.05724 -0.00040 0.00000 -0.00390 -0.00390 2.05334 R17 2.12944 0.00168 0.00000 -0.01918 -0.01918 2.11026 R18 2.10620 -0.00127 0.00000 0.06903 0.06663 2.17283 R19 2.09509 0.00372 0.00000 -0.00625 -0.00625 2.08884 R20 2.08795 0.00086 0.00000 -0.00229 -0.00229 2.08566 A1 1.88497 0.00185 0.00000 0.05177 0.05177 1.93673 A2 2.28016 0.01811 0.00000 0.02792 0.03040 2.31056 A3 3.02549 0.01042 0.00000 0.03583 0.03168 3.05718 A4 2.09789 -0.00124 0.00000 0.00166 0.00143 2.09932 A5 2.09276 0.00069 0.00000 -0.00020 -0.00009 2.09267 A6 2.09240 0.00058 0.00000 -0.00144 -0.00132 2.09108 A7 2.12325 0.00099 0.00000 -0.00969 -0.00952 2.11373 A8 2.08413 -0.00037 0.00000 0.00365 0.00345 2.08758 A9 2.07581 -0.00062 0.00000 0.00604 0.00586 2.08166 A10 2.04632 0.00305 0.00000 0.00377 0.00303 2.04935 A11 2.08833 -0.00685 0.00000 -0.01247 -0.01308 2.07525 A12 2.14146 0.00459 0.00000 0.00023 -0.00089 2.14057 A13 2.10312 -0.00580 0.00000 0.00006 -0.00065 2.10247 A14 2.20938 0.00136 0.00000 -0.07393 -0.07442 2.13496 A15 1.96851 0.00469 0.00000 0.06912 0.06768 2.03619 A16 2.10433 0.00307 0.00000 -0.01021 -0.01013 2.09420 A17 2.08066 -0.00115 0.00000 0.00706 0.00698 2.08765 A18 2.09797 -0.00187 0.00000 0.00337 0.00332 2.10129 A19 2.07679 0.00085 0.00000 0.00417 0.00379 2.08058 A20 2.09977 -0.00048 0.00000 -0.00260 -0.00245 2.09732 A21 2.10661 -0.00037 0.00000 -0.00163 -0.00147 2.10514 A22 1.83846 0.01905 0.00000 -0.00566 0.00288 1.84134 A23 1.80776 0.00556 0.00000 0.04631 0.04464 1.85240 A24 1.83859 0.01167 0.00000 0.07926 0.07451 1.91309 A25 2.67095 -0.02384 0.00000 -0.16667 -0.17457 2.49637 A26 1.75594 0.00754 0.00000 0.06299 0.06433 1.82026 A27 1.96714 -0.00505 0.00000 -0.04028 -0.04086 1.92628 A28 1.97689 -0.00077 0.00000 -0.02693 -0.02749 1.94940 A29 1.85112 -0.00105 0.00000 0.00816 0.00706 1.85819 D1 -2.08034 0.01153 0.00000 0.02537 0.02403 -2.05631 D2 -2.20568 -0.00651 0.00000 0.25195 0.25330 -1.95239 D3 -0.46654 -0.02519 0.00000 -0.21364 -0.20815 -0.67469 D4 1.46022 -0.00340 0.00000 -0.11098 -0.10535 1.35487 D5 0.03999 -0.00162 0.00000 0.02543 0.02567 0.06566 D6 -3.10181 -0.00376 0.00000 0.00394 0.00361 -3.09821 D7 -3.11913 0.00044 0.00000 0.02675 0.02701 -3.09212 D8 0.02225 -0.00170 0.00000 0.00526 0.00495 0.02720 D9 -0.07549 0.00206 0.00000 -0.03162 -0.03133 -0.10682 D10 3.06027 0.00165 0.00000 -0.04333 -0.04364 3.01663 D11 3.08363 0.00000 0.00000 -0.03295 -0.03268 3.05095 D12 -0.06380 -0.00041 0.00000 -0.04466 -0.04499 -0.10879 D13 0.08956 -0.00190 0.00000 0.02039 0.01974 0.10930 D14 -2.92793 -0.00916 0.00000 0.09418 0.09296 -2.83497 D15 -3.05182 0.00023 0.00000 0.04177 0.04173 -3.01009 D16 0.21387 -0.00703 0.00000 0.11557 0.11495 0.32882 D17 -0.18422 0.00595 0.00000 -0.06112 -0.06098 -0.24520 D18 3.03352 0.00137 0.00000 0.01881 0.01608 3.04960 D19 2.82919 0.01257 0.00000 -0.13830 -0.13806 2.69114 D20 -0.23625 0.00799 0.00000 -0.05837 -0.06100 -0.29725 D21 -1.73456 0.00845 0.00000 0.01513 0.01507 -1.71949 D22 0.36727 0.00274 0.00000 -0.02400 -0.02317 0.34409 D23 1.53817 0.00095 0.00000 0.09292 0.09210 1.63027 D24 -2.64318 -0.00475 0.00000 0.05379 0.05385 -2.58933 D25 0.15348 -0.00566 0.00000 0.05521 0.05539 0.20887 D26 -3.01075 -0.00327 0.00000 0.06632 0.06710 -2.94364 D27 -3.05442 -0.00173 0.00000 -0.01993 -0.02311 -3.07754 D28 0.06454 0.00065 0.00000 -0.00881 -0.01140 0.05314 D29 0.73589 0.01262 0.00000 0.16780 0.17160 0.90749 D30 -1.16874 -0.00537 0.00000 0.08820 0.08849 -1.08025 D31 2.25578 0.02531 0.00000 0.23881 0.23496 2.49074 D32 -2.33454 0.00873 0.00000 0.24453 0.24817 -2.08637 D33 2.04402 -0.00927 0.00000 0.16493 0.16506 2.20908 D34 -0.81465 0.02141 0.00000 0.31555 0.31154 -0.50311 D35 -0.01977 0.00118 0.00000 -0.00835 -0.00898 -0.02875 D36 3.12768 0.00159 0.00000 0.00341 0.00339 3.13107 D37 -3.13851 -0.00124 0.00000 -0.01963 -0.02083 3.12385 D38 0.00894 -0.00083 0.00000 -0.00786 -0.00846 0.00048 Item Value Threshold Converged? Maximum Force 0.028444 0.000450 NO RMS Force 0.007499 0.000300 NO Maximum Displacement 0.563821 0.001800 NO RMS Displacement 0.111929 0.001200 NO Predicted change in Energy=-2.058881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.999508 -0.230269 -0.582523 2 8 0 1.419718 1.276452 -0.223806 3 8 0 3.362261 -0.398676 -0.082999 4 6 0 -2.974620 -0.929276 -0.093912 5 6 0 -1.748810 -1.461275 0.299026 6 6 0 -0.613149 -0.638503 0.454107 7 6 0 -0.797504 0.749896 0.329264 8 6 0 -1.986651 1.265892 -0.223788 9 6 0 -3.083488 0.429694 -0.420011 10 1 0 -3.848793 -1.573928 -0.162808 11 1 0 -1.667599 -2.525534 0.510473 12 1 0 -2.044462 2.319850 -0.485554 13 1 0 -4.008510 0.818872 -0.836575 14 6 0 0.302202 1.727992 0.585715 15 6 0 0.743960 -1.274684 0.483336 16 1 0 0.635896 1.646699 1.648290 17 1 0 0.749712 2.723092 0.222973 18 1 0 1.088744 -1.397831 1.526310 19 1 0 0.731083 -2.283954 0.036872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.653796 0.000000 3 O 1.461157 2.568920 0.000000 4 C 5.046712 4.918568 6.359065 0.000000 5 C 4.042572 4.219961 5.234319 1.392851 0.000000 6 C 2.840288 2.873877 4.018692 2.441602 1.410932 7 C 3.100864 2.345042 4.335069 2.781821 2.407317 8 C 4.272780 3.406385 5.603701 2.410750 2.786996 9 C 5.128237 4.586323 6.507492 1.401781 2.423663 10 H 6.015331 5.990459 7.306633 1.088348 2.153117 11 H 4.462125 4.952352 5.493198 2.149797 1.088096 12 H 4.781862 3.627359 6.065071 3.402264 3.872969 13 H 6.104222 5.481836 7.508566 2.162521 3.405130 14 C 2.842607 1.451914 3.786008 4.273234 3.802665 15 C 1.950195 2.732214 2.818443 3.778936 2.506529 16 H 3.218536 2.063057 3.822825 4.765159 4.143288 17 H 3.306532 1.655684 4.082213 5.225979 4.874149 18 H 2.576795 3.213135 2.959234 4.399499 3.092242 19 H 2.492022 3.635748 3.239095 3.947720 2.625908 6 7 8 9 10 6 C 0.000000 7 C 1.406138 0.000000 8 C 2.443925 1.409322 0.000000 9 C 2.829788 2.426863 1.393120 0.000000 10 H 3.424178 3.866867 3.396450 2.160173 0.000000 11 H 2.162390 3.393869 3.875029 3.406452 2.473149 12 H 3.418110 2.164160 1.087516 2.157907 4.303637 13 H 3.913858 3.416797 2.159456 1.086578 2.490977 14 C 2.540765 1.493918 2.471372 3.762972 5.356652 15 C 1.499108 2.549269 3.796154 4.286058 4.647626 16 H 2.865019 2.144462 3.244601 4.426374 5.810761 17 H 3.634713 2.509717 3.132205 4.512929 6.305511 18 H 2.150032 3.098965 4.429031 4.953335 5.221437 19 H 2.165307 3.409739 4.478329 4.703571 4.638887 11 12 13 14 15 11 H 0.000000 12 H 4.961033 0.000000 13 H 4.298774 2.496725 0.000000 14 C 4.688098 2.646648 4.629433 0.000000 15 C 2.716796 4.651314 5.358275 3.036724 0.000000 16 H 4.899821 3.491523 5.332012 1.116702 3.146947 17 H 5.785683 2.910674 5.233486 1.149814 4.006250 18 H 3.146596 5.261723 6.039785 3.357697 1.105367 19 H 2.456895 5.401073 5.731857 4.071962 1.103685 16 17 18 19 16 H 0.000000 17 H 1.789721 0.000000 18 H 3.080440 4.335393 0.000000 19 H 4.249207 5.010538 1.769622 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 16 0 1.996765 -0.258787 -0.543723 2 8 0 1.430692 1.237924 -0.126038 3 8 0 3.346153 -0.470919 -0.024943 4 6 0 -2.995894 -0.905315 -0.190648 5 6 0 -1.786246 -1.473530 0.201676 6 6 0 -0.642699 -0.676087 0.418735 7 6 0 -0.804894 0.719256 0.355996 8 6 0 -1.974728 1.278466 -0.196236 9 6 0 -3.078782 0.468965 -0.454223 10 1 0 -3.877363 -1.532831 -0.307855 11 1 0 -1.724450 -2.547654 0.364134 12 1 0 -2.012211 2.344317 -0.408955 13 1 0 -3.989240 0.891133 -0.870746 14 6 0 0.302742 1.667605 0.680906 15 6 0 0.704438 -1.333222 0.445591 16 1 0 0.612714 1.531437 1.745049 17 1 0 0.771728 2.671839 0.374902 18 1 0 1.025324 -1.510437 1.488406 19 1 0 0.686863 -2.320073 -0.048310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087095 0.6850549 0.5657165 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 339.2647218609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006015 0.001830 0.002398 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.277325377072E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-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 16 -0.020561564 -0.015861818 0.017444584 2 8 0.023114919 -0.016580494 -0.015782274 3 8 -0.010148913 -0.002580800 0.004409155 4 6 -0.000324113 -0.000404649 0.001227690 5 6 0.000152613 -0.000573846 0.003849004 6 6 0.010355374 -0.003069051 -0.013780705 7 6 -0.005950081 0.029442136 -0.015984630 8 6 -0.003633634 -0.004007194 0.008090141 9 6 0.001289365 -0.000102743 -0.000554137 10 1 -0.000173021 -0.000586182 -0.001176283 11 1 0.000576057 -0.000862581 -0.001655117 12 1 -0.000402121 0.000902104 0.001282679 13 1 -0.000692584 0.000438377 0.000502693 14 6 0.050881752 -0.027801877 0.007726987 15 6 0.005441674 0.017721092 -0.000971477 16 1 -0.005613094 0.002628685 0.001061135 17 1 -0.049717681 0.016120307 0.007848171 18 1 0.004140684 0.002438929 -0.004720985 19 1 0.001264368 0.002739605 0.001183368 ------------------------------------------------------------------- Cartesian Forces: Max 0.050881752 RMS 0.013512877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079670497 RMS 0.021772122 Search for a saddle point. Step number 7 out of a maximum of 97 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 --- -0.03778 -0.00002 0.01052 0.01178 0.01230 Eigenvalues --- 0.01875 0.02132 0.02380 0.02629 0.02719 Eigenvalues --- 0.02999 0.03908 0.05083 0.05350 0.06491 Eigenvalues --- 0.08201 0.08851 0.10814 0.10944 0.11033 Eigenvalues --- 0.11133 0.11945 0.14200 0.14902 0.15334 Eigenvalues --- 0.15611 0.15712 0.16347 0.17832 0.18053 Eigenvalues --- 0.21728 0.24202 0.26024 0.27239 0.27473 Eigenvalues --- 0.27674 0.28523 0.29108 0.29167 0.29943 Eigenvalues --- 0.36642 0.42545 0.45388 0.51487 0.52303 Eigenvalues --- 0.52930 0.63947 0.69650 0.76698 5.39114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D1 D31 R4 A25 1 0.44475 0.37644 0.37089 0.33887 -0.30100 D3 A3 R18 D4 D32 1 -0.27255 -0.24115 -0.18142 -0.16830 0.15496 RFO step: Lambda0=4.527994109D-02 Lambda=-3.61090164D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371452 RMS(Int)= 0.07176792 Iteration 2 RMS(Cart)= 0.03947098 RMS(Int)= 0.04019734 Iteration 3 RMS(Cart)= 0.05147643 RMS(Int)= 0.00948614 Iteration 4 RMS(Cart)= 0.00678732 RMS(Int)= 0.00262146 Iteration 5 RMS(Cart)= 0.00052330 RMS(Int)= 0.00260584 Iteration 6 RMS(Cart)= 0.00000661 RMS(Int)= 0.00260582 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00260582 Iteration 1 RMS(Cart)= 0.00083087 RMS(Int)= 0.00009307 Iteration 2 RMS(Cart)= 0.00008603 RMS(Int)= 0.00009729 Iteration 3 RMS(Cart)= 0.00000891 RMS(Int)= 0.00009819 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00009829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12522 0.00130 0.00000 0.01709 0.01709 3.14231 R2 2.76119 -0.00766 0.00000 -0.00633 -0.00633 2.75485 R3 2.74372 -0.06122 0.00000 0.00000 0.00000 2.74372 R4 3.12879 0.06197 0.00000 -0.16441 -0.16042 2.96837 R5 2.63211 0.00474 0.00000 -0.00442 -0.00478 2.62732 R6 2.64898 0.00908 0.00000 -0.00005 -0.00055 2.64844 R7 2.05668 0.00056 0.00000 0.00015 0.00015 2.05683 R8 2.66628 -0.00319 0.00000 0.00665 0.00674 2.67301 R9 2.05620 0.00057 0.00000 0.00243 0.00243 2.05863 R10 2.65722 -0.02465 0.00000 -0.00043 0.00003 2.65725 R11 2.83290 0.00001 0.00000 -0.02781 -0.02781 2.80510 R12 2.66323 -0.00663 0.00000 0.00592 0.00632 2.66955 R13 2.82310 -0.03383 0.00000 -0.01793 -0.01793 2.80517 R14 2.63262 0.00358 0.00000 -0.00432 -0.00441 2.62820 R15 2.05511 0.00059 0.00000 0.00181 0.00181 2.05692 R16 2.05334 0.00055 0.00000 0.00001 0.00001 2.05335 R17 2.11026 -0.00086 0.00000 0.01395 0.01395 2.12421 R18 2.17283 -0.01770 0.00000 0.05168 0.05006 2.22290 R19 2.08884 -0.00343 0.00000 0.01122 0.01122 2.10006 R20 2.08566 -0.00300 0.00000 -0.00371 -0.00371 2.08195 A1 1.93673 0.00171 0.00000 -0.00677 -0.00677 1.92996 A2 2.31056 -0.05944 0.00000 0.02046 0.02139 2.33195 A3 3.05718 -0.07334 0.00000 0.07343 0.07048 3.12765 A4 2.09932 0.00098 0.00000 -0.00113 -0.00223 2.09709 A5 2.09267 -0.00049 0.00000 -0.00014 0.00041 2.09308 A6 2.09108 -0.00052 0.00000 0.00121 0.00175 2.09282 A7 2.11373 -0.01041 0.00000 0.01678 0.01626 2.12999 A8 2.08758 0.00534 0.00000 -0.00725 -0.00706 2.08053 A9 2.08166 0.00509 0.00000 -0.00920 -0.00901 2.07265 A10 2.04935 0.00645 0.00000 -0.00573 -0.00685 2.04250 A11 2.07525 0.03440 0.00000 -0.02117 -0.02275 2.05250 A12 2.14057 -0.04144 0.00000 0.04409 0.04271 2.18327 A13 2.10247 0.01393 0.00000 0.00977 0.00471 2.10718 A14 2.13496 -0.07967 0.00000 0.03030 0.02386 2.15882 A15 2.03619 0.06496 0.00000 -0.01403 -0.02021 2.01598 A16 2.09420 -0.01266 0.00000 0.01354 0.01374 2.10794 A17 2.08765 0.00617 0.00000 -0.00781 -0.00792 2.07972 A18 2.10129 0.00649 0.00000 -0.00573 -0.00582 2.09547 A19 2.08058 0.00127 0.00000 -0.00346 -0.00424 2.07634 A20 2.09732 -0.00056 0.00000 0.00192 0.00224 2.09956 A21 2.10514 -0.00073 0.00000 0.00184 0.00215 2.10729 A22 1.84134 -0.06408 0.00000 0.01298 0.02017 1.86151 A23 1.85240 0.00344 0.00000 -0.01243 -0.01123 1.84117 A24 1.91309 0.01121 0.00000 -0.00810 -0.01167 1.90142 A25 2.49637 -0.00625 0.00000 0.15133 0.15745 2.65382 A26 1.82026 -0.00369 0.00000 -0.10070 -0.11295 1.70731 A27 1.92628 0.00796 0.00000 -0.02016 -0.02010 1.90618 A28 1.94940 0.00197 0.00000 0.01978 0.01983 1.96922 A29 1.85819 -0.00104 0.00000 0.00274 0.00284 1.86103 D1 -2.05631 0.02706 0.00000 -0.14896 -0.14864 -2.20495 D2 -1.95239 -0.00548 0.00000 -0.33899 -0.33931 -2.29170 D3 -0.67469 -0.00341 0.00000 0.17405 0.16589 -0.50880 D4 1.35487 -0.01859 0.00000 0.16519 0.15667 1.51154 D5 0.06566 0.00223 0.00000 -0.02650 -0.02569 0.03997 D6 -3.09821 0.00348 0.00000 -0.00944 -0.00889 -3.10710 D7 -3.09212 0.00017 0.00000 -0.03104 -0.03070 -3.12282 D8 0.02720 0.00141 0.00000 -0.01398 -0.01390 0.01330 D9 -0.10682 0.00055 0.00000 0.05357 0.05370 -0.05311 D10 3.01663 -0.00097 0.00000 0.07265 0.07200 3.08864 D11 3.05095 0.00262 0.00000 0.05812 0.05872 3.10967 D12 -0.10879 0.00110 0.00000 0.07720 0.07702 -0.03177 D13 0.10930 -0.00200 0.00000 -0.06957 -0.07039 0.03892 D14 -2.83497 0.00615 0.00000 -0.16778 -0.16688 -3.00185 D15 -3.01009 -0.00324 0.00000 -0.08660 -0.08714 -3.09723 D16 0.32882 0.00490 0.00000 -0.18481 -0.18364 0.14518 D17 -0.24520 -0.00361 0.00000 0.14099 0.14064 -0.10456 D18 3.04960 -0.00317 0.00000 -0.06488 -0.06785 2.98175 D19 2.69114 -0.00261 0.00000 0.23494 0.23666 2.92780 D20 -0.29725 -0.00217 0.00000 0.02907 0.02817 -0.26908 D21 -1.71949 -0.00560 0.00000 0.10444 0.10508 -1.61441 D22 0.34409 -0.00046 0.00000 0.10731 0.10787 0.45196 D23 1.63027 -0.00331 0.00000 0.00728 0.00671 1.63698 D24 -2.58933 0.00183 0.00000 0.01014 0.00950 -2.57983 D25 0.20887 0.00424 0.00000 -0.11487 -0.11484 0.09403 D26 -2.94364 0.00374 0.00000 -0.11508 -0.11478 -3.05843 D27 -3.07754 -0.00828 0.00000 0.08338 0.08093 -2.99660 D28 0.05314 -0.00878 0.00000 0.08317 0.08099 0.13413 D29 0.90749 -0.03326 0.00000 -0.14590 -0.14297 0.76453 D30 -1.08025 -0.00957 0.00000 -0.13442 -0.13475 -1.21500 D31 2.49074 -0.01543 0.00000 -0.25708 -0.25957 2.23118 D32 -2.08637 -0.02921 0.00000 -0.34621 -0.34335 -2.42972 D33 2.20908 -0.00551 0.00000 -0.33473 -0.33514 1.87394 D34 -0.50311 -0.01137 0.00000 -0.45738 -0.45995 -0.96307 D35 -0.02875 -0.00241 0.00000 0.01710 0.01604 -0.01271 D36 3.13107 -0.00089 0.00000 -0.00206 -0.00234 3.12873 D37 3.12385 -0.00190 0.00000 0.01732 0.01599 3.13984 D38 0.00048 -0.00038 0.00000 -0.00185 -0.00239 -0.00191 Item Value Threshold Converged? Maximum Force 0.079670 0.000450 NO RMS Force 0.020748 0.000300 NO Maximum Displacement 0.472713 0.001800 NO RMS Displacement 0.134489 0.001200 NO Predicted change in Energy= 7.935374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.095479 -0.273179 -0.439178 2 8 0 1.507895 1.255966 -0.153694 3 8 0 3.421223 -0.430293 0.146410 4 6 0 -2.982011 -0.937696 -0.070804 5 6 0 -1.723918 -1.456315 0.214194 6 6 0 -0.578252 -0.632946 0.315776 7 6 0 -0.770809 0.751548 0.162899 8 6 0 -2.032996 1.268616 -0.204722 9 6 0 -3.139490 0.433305 -0.315216 10 1 0 -3.843446 -1.600877 -0.123702 11 1 0 -1.613869 -2.528914 0.369667 12 1 0 -2.134709 2.335987 -0.392204 13 1 0 -4.112601 0.833513 -0.586427 14 6 0 0.280723 1.763933 0.432884 15 6 0 0.740611 -1.302253 0.442468 16 1 0 0.471771 1.805363 1.539840 17 1 0 0.933955 2.691763 0.122853 18 1 0 0.989071 -1.420045 1.519217 19 1 0 0.750874 -2.312966 0.004129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.662841 0.000000 3 O 1.457805 2.567948 0.000000 4 C 5.134023 4.997828 6.426978 0.000000 5 C 4.051482 4.235142 5.246884 1.390319 0.000000 6 C 2.801469 2.853139 4.008186 2.453645 1.414499 7 C 3.102929 2.355241 4.355474 2.792415 2.405350 8 C 4.413208 3.541282 5.723469 2.405488 2.774215 9 C 5.283880 4.722398 6.633389 1.401492 2.419665 10 H 6.093697 6.066243 7.363331 1.088429 2.151156 11 H 4.416088 4.934028 5.459506 2.144249 1.089381 12 H 4.970356 3.806822 6.229831 3.396796 3.862386 13 H 6.307671 5.652938 7.674162 2.163627 3.404425 14 C 2.864203 1.451914 3.841801 4.265904 3.799528 15 C 1.916236 2.736534 2.834369 3.775482 2.479868 16 H 3.297465 2.059963 3.954627 4.695440 4.149329 17 H 3.233558 1.570795 3.991778 5.342776 4.927391 18 H 2.524828 3.198257 2.963035 4.304686 3.010766 19 H 2.482986 3.651749 3.270392 3.978871 2.627275 6 7 8 9 10 6 C 0.000000 7 C 1.406155 0.000000 8 C 2.450129 1.412665 0.000000 9 C 2.845167 2.437319 1.390784 0.000000 10 H 3.433879 3.880354 3.393859 2.161048 0.000000 11 H 2.161041 3.393366 3.863524 3.401664 2.464889 12 H 3.426128 2.163056 1.088475 2.153070 4.300090 13 H 3.931424 3.425753 2.158650 1.086585 2.492551 14 C 2.548839 1.484431 2.450546 3.745408 5.351682 15 C 1.484393 2.565277 3.836810 4.317571 4.628531 16 H 2.923393 2.133189 3.099267 4.285438 5.743774 17 H 3.657550 2.583071 3.306879 4.678192 6.427371 18 H 2.127040 3.106862 4.397017 4.883141 5.107358 19 H 2.164756 3.425197 4.541066 4.772726 4.650934 11 12 13 14 15 11 H 0.000000 12 H 4.951664 0.000000 13 H 4.296939 2.491427 0.000000 14 C 4.692761 2.615784 4.604994 0.000000 15 C 2.655856 4.711786 5.401276 3.100497 0.000000 16 H 4.950268 3.287566 5.146064 1.124086 3.306626 17 H 5.814446 3.131861 5.424380 1.176307 4.011445 18 H 3.053907 5.245885 5.961486 3.437964 1.111304 19 H 2.402553 5.486022 5.822583 4.126255 1.101721 16 17 18 19 16 H 0.000000 17 H 1.734120 0.000000 18 H 3.266693 4.342791 0.000000 19 H 4.404196 5.009483 1.774694 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 16 0 2.057752 -0.269605 -0.472561 2 8 0 1.472757 1.245405 -0.115398 3 8 0 3.385169 -0.454663 0.100949 4 6 0 -3.019275 -0.945466 -0.118729 5 6 0 -1.760858 -1.477805 0.138155 6 6 0 -0.613971 -0.661051 0.273692 7 6 0 -0.805487 0.729179 0.185057 8 6 0 -2.068262 1.263759 -0.154421 9 6 0 -3.176018 0.435448 -0.299533 10 1 0 -3.881602 -1.604702 -0.199203 11 1 0 -1.651497 -2.556507 0.243944 12 1 0 -2.169392 2.338699 -0.292452 13 1 0 -4.149542 0.848596 -0.548987 14 6 0 0.248007 1.727119 0.497785 15 6 0 0.704549 -1.336720 0.365335 16 1 0 0.442603 1.717579 1.604858 17 1 0 0.901275 2.667562 0.228514 18 1 0 0.956285 -1.503985 1.434749 19 1 0 0.712313 -2.326286 -0.118903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3919555 0.6704949 0.5467173 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 338.5836590804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006558 0.001136 -0.004692 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111774782730E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 16 -0.019022105 -0.011351209 0.000783010 2 8 0.028375930 -0.027070947 -0.012184512 3 8 -0.009510088 -0.003323029 0.007650210 4 6 -0.000515503 -0.000266630 -0.000635158 5 6 0.002307011 -0.001951996 0.001319382 6 6 -0.002468297 -0.000669261 -0.011967622 7 6 -0.016249143 0.029022924 -0.008446456 8 6 0.000095893 -0.003090421 0.003043029 9 6 0.001327602 -0.000521886 0.000145281 10 1 -0.000443666 -0.000238483 -0.000014710 11 1 0.000040850 -0.000587596 -0.000257598 12 1 -0.000027502 0.000592384 0.000292286 13 1 -0.000459526 0.000312636 -0.000106766 14 6 0.061173791 -0.027809669 0.022431495 15 6 0.015709465 0.018540301 0.006330115 16 1 -0.007403898 -0.000179032 0.000004753 17 1 -0.057102883 0.026701200 -0.004301686 18 1 0.002903673 -0.000243987 -0.004152895 19 1 0.001268395 0.002134701 0.000067843 ------------------------------------------------------------------- Cartesian Forces: Max 0.061173791 RMS 0.015348312 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 0.078287938 RMS 0.020031157 Search for a saddle point. Step number 8 out of a maximum of 97 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 --- -0.05079 0.00813 0.01138 0.01214 0.01396 Eigenvalues --- 0.01790 0.02115 0.02364 0.02635 0.02719 Eigenvalues --- 0.03001 0.03949 0.05164 0.05377 0.06475 Eigenvalues --- 0.08040 0.08863 0.10943 0.11032 0.11091 Eigenvalues --- 0.11343 0.12352 0.14219 0.14980 0.15474 Eigenvalues --- 0.15599 0.16133 0.16589 0.18090 0.19069 Eigenvalues --- 0.22237 0.24272 0.26653 0.27290 0.27482 Eigenvalues --- 0.27698 0.28521 0.29107 0.29168 0.29990 Eigenvalues --- 0.36679 0.42783 0.45419 0.51594 0.52401 Eigenvalues --- 0.52991 0.64757 0.70014 0.77177 5.49919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D31 D21 A25 D1 1 0.32338 -0.30965 -0.27116 0.27108 -0.25008 R4 D3 D22 D23 D19 1 -0.24799 0.24744 -0.21582 -0.19419 -0.19009 RFO step: Lambda0=3.930560098D-02 Lambda=-4.20851366D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11384839 RMS(Int)= 0.03655189 Iteration 2 RMS(Cart)= 0.05938152 RMS(Int)= 0.00375283 Iteration 3 RMS(Cart)= 0.00196269 RMS(Int)= 0.00318640 Iteration 4 RMS(Cart)= 0.00000980 RMS(Int)= 0.00318639 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00318639 Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14231 0.00196 0.00000 0.01054 0.01054 3.15285 R2 2.75485 -0.00522 0.00000 0.00251 0.00251 2.75737 R3 2.74372 -0.04463 0.00000 0.00000 0.00000 2.74372 R4 2.96837 0.06541 0.00000 0.01010 0.01017 2.97855 R5 2.62732 0.00562 0.00000 0.00035 -0.00121 2.62612 R6 2.64844 0.00946 0.00000 0.00707 0.00599 2.65443 R7 2.05683 0.00050 0.00000 0.00136 0.00136 2.05819 R8 2.67301 -0.00371 0.00000 -0.00458 -0.00501 2.66801 R9 2.05863 0.00055 0.00000 -0.00086 -0.00086 2.05778 R10 2.65725 -0.02428 0.00000 -0.01656 -0.01512 2.64213 R11 2.80510 0.00864 0.00000 -0.01536 -0.01536 2.78973 R12 2.66955 -0.00757 0.00000 0.00747 0.00876 2.67831 R13 2.80517 -0.02920 0.00000 0.01464 0.01464 2.81981 R14 2.62820 0.00392 0.00000 0.00007 0.00038 2.62859 R15 2.05692 0.00053 0.00000 -0.00078 -0.00078 2.05614 R16 2.05335 0.00055 0.00000 0.00119 0.00119 2.05454 R17 2.12421 -0.00126 0.00000 0.01432 0.01432 2.13854 R18 2.22290 -0.02203 0.00000 -0.04694 -0.04687 2.17602 R19 2.10006 -0.00335 0.00000 0.00865 0.00865 2.10871 R20 2.08195 -0.00197 0.00000 -0.01015 -0.01015 2.07180 A1 1.92996 0.00064 0.00000 -0.03361 -0.03361 1.89635 A2 2.33195 -0.05063 0.00000 -0.00566 -0.00534 2.32661 A3 3.12765 -0.06602 0.00000 -0.02530 -0.02509 3.10256 A4 2.09709 0.00159 0.00000 0.00500 0.00360 2.10069 A5 2.09308 -0.00071 0.00000 -0.00123 -0.00054 2.09253 A6 2.09282 -0.00089 0.00000 -0.00359 -0.00292 2.08991 A7 2.12999 -0.01129 0.00000 -0.01582 -0.01645 2.11354 A8 2.08053 0.00558 0.00000 0.01235 0.01267 2.09320 A9 2.07265 0.00572 0.00000 0.00348 0.00380 2.07645 A10 2.04250 0.00613 0.00000 0.01110 0.01392 2.05642 A11 2.05250 0.03625 0.00000 0.07266 0.07060 2.12311 A12 2.18327 -0.04251 0.00000 -0.08612 -0.08724 2.09603 A13 2.10718 0.01588 0.00000 0.00268 -0.00532 2.10186 A14 2.15882 -0.07829 0.00000 0.06248 0.04552 2.20434 A15 2.01598 0.06260 0.00000 -0.05157 -0.06432 1.95166 A16 2.10794 -0.01399 0.00000 -0.01587 -0.01331 2.09463 A17 2.07972 0.00689 0.00000 0.00760 0.00631 2.08603 A18 2.09547 0.00710 0.00000 0.00809 0.00663 2.10210 A19 2.07634 0.00163 0.00000 0.00407 0.00433 2.08068 A20 2.09956 -0.00070 0.00000 -0.00368 -0.00394 2.09562 A21 2.10729 -0.00093 0.00000 -0.00038 -0.00069 2.10659 A22 1.86151 -0.05574 0.00000 -0.01512 -0.01594 1.84557 A23 1.84117 0.00898 0.00000 -0.06429 -0.06618 1.77499 A24 1.90142 0.00932 0.00000 -0.05545 -0.05749 1.84393 A25 2.65382 -0.01665 0.00000 0.02302 0.02543 2.67925 A26 1.70731 0.00702 0.00000 0.04613 0.04342 1.75074 A27 1.90618 0.00682 0.00000 0.02175 0.02133 1.92751 A28 1.96922 0.00134 0.00000 0.03364 0.03325 2.00247 A29 1.86103 -0.00156 0.00000 -0.00310 -0.00384 1.85719 D1 -2.20495 0.03036 0.00000 0.01414 0.01441 -2.19054 D2 -2.29170 -0.00064 0.00000 0.17847 0.17820 -2.11350 D3 -0.50880 0.00003 0.00000 0.02655 0.02307 -0.48573 D4 1.51154 -0.01038 0.00000 -0.07331 -0.07467 1.43687 D5 0.03997 0.00041 0.00000 -0.00765 -0.00798 0.03199 D6 -3.10710 0.00125 0.00000 -0.00519 -0.00407 -3.11117 D7 -3.12282 0.00001 0.00000 0.00206 0.00159 -3.12123 D8 0.01330 0.00085 0.00000 0.00452 0.00550 0.01881 D9 -0.05311 0.00006 0.00000 -0.01825 -0.01882 -0.07194 D10 3.08864 -0.00006 0.00000 -0.04588 -0.04507 3.04357 D11 3.10967 0.00045 0.00000 -0.02799 -0.02841 3.08126 D12 -0.03177 0.00034 0.00000 -0.05561 -0.05466 -0.08642 D13 0.03892 -0.00041 0.00000 0.06922 0.07073 0.10965 D14 -3.00185 0.00362 0.00000 0.09881 0.10226 -2.89959 D15 -3.09723 -0.00125 0.00000 0.06674 0.06683 -3.03040 D16 0.14518 0.00278 0.00000 0.09633 0.09837 0.24355 D17 -0.10456 -0.00145 0.00000 -0.10672 -0.10747 -0.21204 D18 2.98175 0.00501 0.00000 0.20143 0.20797 -3.09346 D19 2.92780 -0.00048 0.00000 -0.12799 -0.12847 2.79933 D20 -0.26908 0.00599 0.00000 0.18016 0.18698 -0.08209 D21 -1.61441 -0.00212 0.00000 -0.35268 -0.35324 -1.96765 D22 0.45196 0.00131 0.00000 -0.32107 -0.32107 0.13089 D23 1.63698 -0.00136 0.00000 -0.32773 -0.32773 1.30925 D24 -2.57983 0.00207 0.00000 -0.29612 -0.29556 -2.87539 D25 0.09403 0.00103 0.00000 0.08377 0.08192 0.17595 D26 -3.05843 0.00072 0.00000 0.06517 0.06188 -2.99655 D27 -2.99660 -0.00074 0.00000 -0.20363 -0.19426 3.09232 D28 0.13413 -0.00105 0.00000 -0.22223 -0.21430 -0.08017 D29 0.76453 -0.01956 0.00000 -0.04753 -0.04598 0.71855 D30 -1.21500 -0.00633 0.00000 0.06092 0.06041 -1.15459 D31 2.23118 -0.00855 0.00000 -0.03820 -0.03788 2.19330 D32 -2.42972 -0.01449 0.00000 0.24729 0.24794 -2.18178 D33 1.87394 -0.00125 0.00000 0.35574 0.35432 2.22826 D34 -0.96307 -0.00347 0.00000 0.25663 0.25604 -0.70703 D35 -0.01271 -0.00017 0.00000 -0.01925 -0.01777 -0.03048 D36 3.12873 -0.00006 0.00000 0.00850 0.00864 3.13737 D37 3.13984 0.00014 0.00000 -0.00049 0.00246 -3.14089 D38 -0.00191 0.00026 0.00000 0.02727 0.02887 0.02697 Item Value Threshold Converged? Maximum Force 0.078288 0.000450 NO RMS Force 0.019496 0.000300 NO Maximum Displacement 0.602100 0.001800 NO RMS Displacement 0.166307 0.001200 NO Predicted change in Energy=-4.566037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.931916 -0.294226 -0.616225 2 8 0 1.406250 1.240954 -0.228266 3 8 0 3.314153 -0.440326 -0.172208 4 6 0 -2.971882 -0.942413 -0.171522 5 6 0 -1.753939 -1.490440 0.212530 6 6 0 -0.622953 -0.673752 0.429793 7 6 0 -0.799128 0.712278 0.377651 8 6 0 -2.000563 1.264444 -0.132659 9 6 0 -3.091228 0.440138 -0.389206 10 1 0 -3.836685 -1.588690 -0.315348 11 1 0 -1.662103 -2.566512 0.351814 12 1 0 -2.071146 2.338210 -0.293669 13 1 0 -4.019489 0.852417 -0.777014 14 6 0 0.268877 1.744515 0.520641 15 6 0 0.734345 -1.243778 0.540092 16 1 0 0.638489 1.655728 1.586554 17 1 0 0.864788 2.666076 0.171968 18 1 0 1.127631 -1.115916 1.576513 19 1 0 0.802167 -2.314195 0.312952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668417 0.000000 3 O 1.459135 2.543607 0.000000 4 C 4.966401 4.892684 6.306054 0.000000 5 C 3.962738 4.200192 5.190021 1.389681 0.000000 6 C 2.786673 2.866497 3.989698 2.439514 1.411848 7 C 3.075621 2.347409 4.306962 2.785759 2.406429 8 C 4.257661 3.408235 5.581577 2.411470 2.787358 9 C 5.081614 4.571052 6.469251 1.404663 2.424368 10 H 5.919706 5.958426 7.243874 1.089148 2.150846 11 H 4.360890 4.924235 5.436763 2.151069 1.088928 12 H 4.801903 3.646990 6.061061 3.404224 3.874974 13 H 6.062992 5.467242 7.471231 2.164606 3.406009 14 C 2.866118 1.451914 3.811467 4.266285 3.827748 15 C 1.916480 2.686210 2.794336 3.785938 2.521844 16 H 3.213645 2.013720 3.826991 4.782881 4.184499 17 H 3.243979 1.576179 3.970841 5.278183 4.912841 18 H 2.475914 2.981559 2.880160 4.460016 3.210010 19 H 2.493989 3.646494 3.171252 4.044742 2.687440 6 7 8 9 10 6 C 0.000000 7 C 1.398155 0.000000 8 C 2.443515 1.417303 0.000000 9 C 2.829115 2.432252 1.390988 0.000000 10 H 3.423510 3.873171 3.397807 2.162707 0.000000 11 H 2.160661 3.390555 3.876273 3.410491 2.475893 12 H 3.419441 2.170795 1.088063 2.156937 4.305595 13 H 3.914338 3.423977 2.158941 1.087216 2.491096 14 C 2.579075 1.492177 2.409901 3.717462 5.353949 15 C 1.476263 2.490800 3.771404 4.281842 4.663159 16 H 2.890642 2.101972 3.173861 4.392275 5.845568 17 H 3.665282 2.574538 3.204310 4.573814 6.359588 18 H 2.138930 2.914098 4.286371 4.907558 5.333582 19 H 2.176160 3.424598 4.567331 4.820570 4.737094 11 12 13 14 15 11 H 0.000000 12 H 4.963896 0.000000 13 H 4.303557 2.497448 0.000000 14 C 4.726747 2.547799 4.568351 0.000000 15 C 2.743727 4.625643 5.359827 3.024389 0.000000 16 H 4.964335 3.367958 5.284745 1.131665 3.084057 17 H 5.813562 2.990655 5.295856 1.151503 3.929311 18 H 3.374424 5.065644 5.992185 3.167710 1.115882 19 H 2.477458 5.501708 5.870590 4.098861 1.096351 16 17 18 19 16 H 0.000000 17 H 1.753017 0.000000 18 H 2.814493 4.042932 0.000000 19 H 4.172427 4.982660 1.771549 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 16 0 1.955806 -0.299427 -0.545498 2 8 0 1.426974 1.231594 -0.145592 3 8 0 3.325104 -0.459844 -0.067622 4 6 0 -2.960940 -0.930655 -0.241700 5 6 0 -1.756102 -1.491111 0.165078 6 6 0 -0.627599 -0.683822 0.425997 7 6 0 -0.796067 0.703748 0.392732 8 6 0 -1.981035 1.270385 -0.139734 9 6 0 -3.068223 0.455940 -0.438981 10 1 0 -3.824534 -1.570117 -0.419289 11 1 0 -1.672855 -2.569818 0.288468 12 1 0 -2.042471 2.347048 -0.284317 13 1 0 -3.983999 0.879295 -0.844155 14 6 0 0.272421 1.728115 0.581407 15 6 0 0.723706 -1.262356 0.562469 16 1 0 0.613223 1.619560 1.655062 17 1 0 0.881528 2.652446 0.264297 18 1 0 1.089934 -1.153916 1.610949 19 1 0 0.792693 -2.329121 0.319078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2990800 0.6962782 0.5730280 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 340.2076039863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004977 -0.002358 0.002626 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782012112109E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9998 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 16 -0.019315193 -0.007105870 0.010844593 2 8 0.030289576 -0.026218997 -0.026799308 3 8 -0.006746974 -0.003389224 0.005247954 4 6 -0.001072095 -0.000178547 0.001208609 5 6 0.001914327 -0.002763398 0.002474518 6 6 0.005761977 0.002308619 -0.006827368 7 6 -0.020996340 0.045970292 -0.032989660 8 6 -0.007524288 -0.008004176 0.009631440 9 6 0.001399700 0.000193054 -0.000393891 10 1 -0.000025704 -0.000108140 -0.000866031 11 1 0.000238840 -0.000326918 -0.001212553 12 1 -0.000274014 0.000228634 -0.000171398 13 1 -0.000460365 0.000166152 0.000639804 14 6 0.064176882 -0.049431444 0.031880655 15 6 0.017475478 0.010298005 0.005801933 16 1 -0.008599129 0.007437619 0.002747951 17 1 -0.055182347 0.033005090 0.003588360 18 1 -0.000548588 -0.002396890 -0.003936350 19 1 -0.000511741 0.000316140 -0.000869257 ------------------------------------------------------------------- Cartesian Forces: Max 0.064176882 RMS 0.018375069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070947022 RMS 0.017425490 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02220 0.00718 0.00872 0.01152 0.01226 Eigenvalues --- 0.01972 0.01976 0.02364 0.02629 0.02718 Eigenvalues --- 0.03002 0.03994 0.05122 0.05357 0.06512 Eigenvalues --- 0.08009 0.08858 0.10940 0.11028 0.11052 Eigenvalues --- 0.11208 0.12266 0.14200 0.14898 0.15381 Eigenvalues --- 0.15560 0.16043 0.16493 0.18090 0.18947 Eigenvalues --- 0.22142 0.24226 0.26625 0.27274 0.27475 Eigenvalues --- 0.27681 0.28516 0.29109 0.29168 0.29951 Eigenvalues --- 0.36651 0.42529 0.45387 0.51498 0.52372 Eigenvalues --- 0.52948 0.64139 0.69779 0.76703 5.39286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D31 D3 A25 R4 1 0.40944 0.40823 -0.33682 -0.32789 0.31650 D1 A3 A24 A15 A14 1 0.29133 -0.18815 0.17428 0.14396 -0.12204 RFO step: Lambda0=6.448355402D-02 Lambda=-2.29905353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.01347590 RMS(Int)= 0.07523927 Iteration 2 RMS(Cart)= 0.00977789 RMS(Int)= 0.06901853 Iteration 3 RMS(Cart)= 0.00755385 RMS(Int)= 0.06407798 Iteration 4 RMS(Cart)= 0.00609300 RMS(Int)= 0.05997890 Iteration 5 RMS(Cart)= 0.00506566 RMS(Int)= 0.05651755 Iteration 6 RMS(Cart)= 0.00429886 RMS(Int)= 0.05354520 Iteration 7 RMS(Cart)= 0.00369902 RMS(Int)= 0.05095103 Iteration 8 RMS(Cart)= 0.00320755 RMS(Int)= 0.04864984 Iteration 9 RMS(Cart)= 0.00276733 RMS(Int)= 0.04630895 Iteration 10 RMS(Cart)= 0.00164217 RMS(Int)= 0.33778239 Iteration 11 RMS(Cart)= 0.00466144 RMS(Int)= 0.33395740 New curvilinear step failed, DQL= 3.15D+00 SP=-3.41D-01. ITry= 1 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01078462 RMS(Int)= 0.06824694 Iteration 2 RMS(Cart)= 0.00788739 RMS(Int)= 0.06299825 Iteration 3 RMS(Cart)= 0.00628380 RMS(Int)= 0.05872790 Iteration 4 RMS(Cart)= 0.00519249 RMS(Int)= 0.05516268 Iteration 5 RMS(Cart)= 0.00439528 RMS(Int)= 0.05211287 Iteration 6 RMS(Cart)= 0.00378744 RMS(Int)= 0.04945680 Iteration 7 RMS(Cart)= 0.00330878 RMS(Int)= 0.04711155 Iteration 8 RMS(Cart)= 0.00292201 RMS(Int)= 0.04501805 Iteration 9 RMS(Cart)= 0.00260254 RMS(Int)= 0.04313258 Iteration 10 RMS(Cart)= 0.00232819 RMS(Int)= 0.04143519 Iteration 11 RMS(Cart)= 0.00208610 RMS(Int)= 0.03991333 Iteration 12 RMS(Cart)= 0.00187294 RMS(Int)= 0.03852842 Iteration 13 RMS(Cart)= 0.00166498 RMS(Int)= 0.32022431 New curvilinear step failed, DQL= 3.14D+00 SP=-4.02D-01. ITry= 2 IFail=1 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00933170 RMS(Int)= 0.06049075 Iteration 2 RMS(Cart)= 0.00603294 RMS(Int)= 0.05633858 Iteration 3 RMS(Cart)= 0.00497534 RMS(Int)= 0.05287674 Iteration 4 RMS(Cart)= 0.00420939 RMS(Int)= 0.04991576 Iteration 5 RMS(Cart)= 0.00362916 RMS(Int)= 0.04733539 Iteration 6 RMS(Cart)= 0.00317481 RMS(Int)= 0.04505429 Iteration 7 RMS(Cart)= 0.00280982 RMS(Int)= 0.04301473 Iteration 8 RMS(Cart)= 0.00250002 RMS(Int)= 0.04120627 Iteration 9 RMS(Cart)= 0.00224322 RMS(Int)= 0.03959211 Iteration 10 RMS(Cart)= 0.00202871 RMS(Int)= 0.03813906 Iteration 11 RMS(Cart)= 0.00184696 RMS(Int)= 0.03682162 Iteration 12 RMS(Cart)= 0.00169105 RMS(Int)= 0.03561973 Iteration 13 RMS(Cart)= 0.00155584 RMS(Int)= 0.03451737 Iteration 14 RMS(Cart)= 0.00143742 RMS(Int)= 0.03350157 Iteration 15 RMS(Cart)= 0.00133273 RMS(Int)= 0.03256164 Iteration 16 RMS(Cart)= 0.00123930 RMS(Int)= 0.03168863 Iteration 17 RMS(Cart)= 0.00115507 RMS(Int)= 0.03087484 Iteration 18 RMS(Cart)= 0.00107783 RMS(Int)= 0.03011319 Iteration 19 RMS(Cart)= 0.00100538 RMS(Int)= 0.02939425 Iteration 20 RMS(Cart)= 0.00093233 RMS(Int)= 0.02865181 Iteration 21 RMS(Cart)= 0.00080141 RMS(Int)= 0.33391088 Iteration 22 RMS(Cart)= 0.00260563 RMS(Int)= 0.32960780 New curvilinear step failed, DQL= 3.14D+00 SP=-5.80D-01. ITry= 3 IFail=1 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00807380 RMS(Int)= 0.05281820 Iteration 2 RMS(Cart)= 0.00450225 RMS(Int)= 0.04961529 Iteration 3 RMS(Cart)= 0.00381668 RMS(Int)= 0.04686884 Iteration 4 RMS(Cart)= 0.00329769 RMS(Int)= 0.04446941 Iteration 5 RMS(Cart)= 0.00288611 RMS(Int)= 0.04236026 Iteration 6 RMS(Cart)= 0.00254965 RMS(Int)= 0.04050809 Iteration 7 RMS(Cart)= 0.00227730 RMS(Int)= 0.03886246 Iteration 8 RMS(Cart)= 0.00205252 RMS(Int)= 0.03738621 Iteration 9 RMS(Cart)= 0.00186402 RMS(Int)= 0.03605119 Iteration 10 RMS(Cart)= 0.00170381 RMS(Int)= 0.03483559 Iteration 11 RMS(Cart)= 0.00156609 RMS(Int)= 0.03372215 Iteration 12 RMS(Cart)= 0.00144651 RMS(Int)= 0.03269703 Iteration 13 RMS(Cart)= 0.00134181 RMS(Int)= 0.03174892 Iteration 14 RMS(Cart)= 0.00124942 RMS(Int)= 0.03086852 Iteration 15 RMS(Cart)= 0.00116736 RMS(Int)= 0.03004803 Iteration 16 RMS(Cart)= 0.00109402 RMS(Int)= 0.02928091 Iteration 17 RMS(Cart)= 0.00102813 RMS(Int)= 0.02856159 Iteration 18 RMS(Cart)= 0.00096863 RMS(Int)= 0.02788529 Iteration 19 RMS(Cart)= 0.00091468 RMS(Int)= 0.02724790 Iteration 20 RMS(Cart)= 0.00086553 RMS(Int)= 0.02664584 Iteration 21 RMS(Cart)= 0.00082061 RMS(Int)= 0.02607600 Iteration 22 RMS(Cart)= 0.00077939 RMS(Int)= 0.02553562 Iteration 23 RMS(Cart)= 0.00074145 RMS(Int)= 0.02502230 Iteration 24 RMS(Cart)= 0.00070641 RMS(Int)= 0.02453389 Iteration 25 RMS(Cart)= 0.00067396 RMS(Int)= 0.02406847 Iteration 26 RMS(Cart)= 0.00064382 RMS(Int)= 0.02362436 Iteration 27 RMS(Cart)= 0.00061574 RMS(Int)= 0.02320000 Iteration 28 RMS(Cart)= 0.00058951 RMS(Int)= 0.02279403 Iteration 29 RMS(Cart)= 0.00056492 RMS(Int)= 0.02240520 Iteration 30 RMS(Cart)= 0.00054180 RMS(Int)= 0.02203235 Iteration 31 RMS(Cart)= 0.00051998 RMS(Int)= 0.02167442 Iteration 32 RMS(Cart)= 0.00049926 RMS(Int)= 0.02133039 Iteration 33 RMS(Cart)= 0.00047943 RMS(Int)= 0.02099917 Iteration 34 RMS(Cart)= 0.00046020 RMS(Int)= 0.02067928 Iteration 35 RMS(Cart)= 0.00044093 RMS(Int)= 0.02036676 Iteration 36 RMS(Cart)= 0.00041958 RMS(Int)= 0.01991475 Iteration 37 RMS(Cart)= 0.00030207 RMS(Int)= 0.33511691 Iteration 38 RMS(Cart)= 0.00176485 RMS(Int)= 0.31084799 New curvilinear step failed, DQL= 3.13D+00 SP=-7.33D-01. ITry= 4 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00682596 RMS(Int)= 0.04514149 Iteration 2 RMS(Cart)= 0.00329373 RMS(Int)= 0.04270507 Iteration 3 RMS(Cart)= 0.00283796 RMS(Int)= 0.04061952 Iteration 4 RMS(Cart)= 0.00248592 RMS(Int)= 0.03880294 Iteration 5 RMS(Cart)= 0.00220602 RMS(Int)= 0.03719880 Iteration 6 RMS(Cart)= 0.00197833 RMS(Int)= 0.03576648 Iteration 7 RMS(Cart)= 0.00178964 RMS(Int)= 0.03447581 Iteration 8 RMS(Cart)= 0.00163082 RMS(Int)= 0.03330382 Iteration 9 RMS(Cart)= 0.00149539 RMS(Int)= 0.03223261 Iteration 10 RMS(Cart)= 0.00137863 RMS(Int)= 0.03124795 Iteration 11 RMS(Cart)= 0.00127697 RMS(Int)= 0.03033837 Iteration 12 RMS(Cart)= 0.00118773 RMS(Int)= 0.02949449 Iteration 13 RMS(Cart)= 0.00110880 RMS(Int)= 0.02870854 Iteration 14 RMS(Cart)= 0.00103854 RMS(Int)= 0.02797400 Iteration 15 RMS(Cart)= 0.00097562 RMS(Int)= 0.02728539 Iteration 16 RMS(Cart)= 0.00091898 RMS(Int)= 0.02663801 Iteration 17 RMS(Cart)= 0.00086775 RMS(Int)= 0.02602783 Iteration 18 RMS(Cart)= 0.00082121 RMS(Int)= 0.02545138 Iteration 19 RMS(Cart)= 0.00077877 RMS(Int)= 0.02490562 Iteration 20 RMS(Cart)= 0.00073991 RMS(Int)= 0.02438789 Iteration 21 RMS(Cart)= 0.00070423 RMS(Int)= 0.02389586 Iteration 22 RMS(Cart)= 0.00067136 RMS(Int)= 0.02342745 Iteration 23 RMS(Cart)= 0.00064100 RMS(Int)= 0.02298084 Iteration 24 RMS(Cart)= 0.00061287 RMS(Int)= 0.02255437 Iteration 25 RMS(Cart)= 0.00058675 RMS(Int)= 0.02214659 Iteration 26 RMS(Cart)= 0.00056244 RMS(Int)= 0.02175616 Iteration 27 RMS(Cart)= 0.00053976 RMS(Int)= 0.02138190 Iteration 28 RMS(Cart)= 0.00051857 RMS(Int)= 0.02102273 Iteration 29 RMS(Cart)= 0.00049872 RMS(Int)= 0.02067767 Iteration 30 RMS(Cart)= 0.00048011 RMS(Int)= 0.02034583 Iteration 31 RMS(Cart)= 0.00046261 RMS(Int)= 0.02002640 Iteration 32 RMS(Cart)= 0.00044614 RMS(Int)= 0.01971862 Iteration 33 RMS(Cart)= 0.00043062 RMS(Int)= 0.01942183 Iteration 34 RMS(Cart)= 0.00041597 RMS(Int)= 0.01913538 Iteration 35 RMS(Cart)= 0.00040212 RMS(Int)= 0.01885872 Iteration 36 RMS(Cart)= 0.00038901 RMS(Int)= 0.01859129 Iteration 37 RMS(Cart)= 0.00037659 RMS(Int)= 0.01833261 Iteration 38 RMS(Cart)= 0.00036480 RMS(Int)= 0.01808222 Iteration 39 RMS(Cart)= 0.00035360 RMS(Int)= 0.01783970 Iteration 40 RMS(Cart)= 0.00034295 RMS(Int)= 0.01760466 Iteration 41 RMS(Cart)= 0.00033282 RMS(Int)= 0.01737672 Iteration 42 RMS(Cart)= 0.00032316 RMS(Int)= 0.01715555 Iteration 43 RMS(Cart)= 0.00031395 RMS(Int)= 0.01694083 Iteration 44 RMS(Cart)= 0.00030516 RMS(Int)= 0.01673225 Iteration 45 RMS(Cart)= 0.00029676 RMS(Int)= 0.01652955 Iteration 46 RMS(Cart)= 0.00028872 RMS(Int)= 0.01633246 Iteration 47 RMS(Cart)= 0.00028103 RMS(Int)= 0.01614073 Iteration 48 RMS(Cart)= 0.00027367 RMS(Int)= 0.01595413 Iteration 49 RMS(Cart)= 0.00026661 RMS(Int)= 0.01577244 Iteration 50 RMS(Cart)= 0.00025984 RMS(Int)= 0.01559547 Iteration 51 RMS(Cart)= 0.00025334 RMS(Int)= 0.01542302 Iteration 52 RMS(Cart)= 0.00024709 RMS(Int)= 0.01525491 Iteration 53 RMS(Cart)= 0.00024109 RMS(Int)= 0.01509096 Iteration 54 RMS(Cart)= 0.00023531 RMS(Int)= 0.01493102 Iteration 55 RMS(Cart)= 0.00022976 RMS(Int)= 0.01477492 Iteration 56 RMS(Cart)= 0.00022440 RMS(Int)= 0.01462253 Iteration 57 RMS(Cart)= 0.00021925 RMS(Int)= 0.01447371 Iteration 58 RMS(Cart)= 0.00021427 RMS(Int)= 0.01432833 Iteration 59 RMS(Cart)= 0.00020947 RMS(Int)= 0.01418626 Iteration 60 RMS(Cart)= 0.00020484 RMS(Int)= 0.01404739 Iteration 61 RMS(Cart)= 0.00020037 RMS(Int)= 0.01391160 Iteration 62 RMS(Cart)= 0.00019604 RMS(Int)= 0.01377878 Iteration 63 RMS(Cart)= 0.00019186 RMS(Int)= 0.01364884 Iteration 64 RMS(Cart)= 0.00018781 RMS(Int)= 0.01352169 Iteration 65 RMS(Cart)= 0.00018389 RMS(Int)= 0.01339722 Iteration 66 RMS(Cart)= 0.00018009 RMS(Int)= 0.01327534 Iteration 67 RMS(Cart)= 0.00017641 RMS(Int)= 0.01315599 Iteration 68 RMS(Cart)= 0.00017284 RMS(Int)= 0.01303907 Iteration 69 RMS(Cart)= 0.00016937 RMS(Int)= 0.01292450 Iteration 70 RMS(Cart)= 0.00016601 RMS(Int)= 0.01281222 Iteration 71 RMS(Cart)= 0.00016273 RMS(Int)= 0.01270215 Iteration 72 RMS(Cart)= 0.00015954 RMS(Int)= 0.01259422 Iteration 73 RMS(Cart)= 0.00015643 RMS(Int)= 0.01248836 Iteration 74 RMS(Cart)= 0.00015340 RMS(Int)= 0.01238451 Iteration 75 RMS(Cart)= 0.00015043 RMS(Int)= 0.01228258 Iteration 76 RMS(Cart)= 0.00014752 RMS(Int)= 0.01218251 Iteration 77 RMS(Cart)= 0.00014464 RMS(Int)= 0.01208419 Iteration 78 RMS(Cart)= 0.00014179 RMS(Int)= 0.01198746 Iteration 79 RMS(Cart)= 0.00013891 RMS(Int)= 0.01189200 Iteration 80 RMS(Cart)= 0.00013591 RMS(Int)= 0.01179666 Iteration 81 RMS(Cart)= 0.00013245 RMS(Int)= 0.01167242 Iteration 82 RMS(Cart)= 0.00011973 RMS(Int)= 0.33507313 Iteration 83 RMS(Cart)= 0.00100317 RMS(Int)= 0.01073312 New curvilinear step failed, DQL= 3.13D+00 SP=-2.09D-02. ITry= 5 IFail=1 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00564231 RMS(Int)= 0.03755129 Iteration 2 RMS(Cart)= 0.00263171 RMS(Int)= 0.03561000 Iteration 3 RMS(Cart)= 0.00226297 RMS(Int)= 0.03394939 Iteration 4 RMS(Cart)= 0.00197755 RMS(Int)= 0.03250467 Iteration 5 RMS(Cart)= 0.00175083 RMS(Int)= 0.03123051 Iteration 6 RMS(Cart)= 0.00156687 RMS(Int)= 0.03009410 Iteration 7 RMS(Cart)= 0.00141494 RMS(Int)= 0.02907099 Iteration 8 RMS(Cart)= 0.00128757 RMS(Int)= 0.02814252 Iteration 9 RMS(Cart)= 0.00117940 RMS(Int)= 0.02729417 Iteration 10 RMS(Cart)= 0.00108650 RMS(Int)= 0.02651441 Iteration 11 RMS(Cart)= 0.00100592 RMS(Int)= 0.02579399 Iteration 12 RMS(Cart)= 0.00093544 RMS(Int)= 0.02512534 Iteration 13 RMS(Cart)= 0.00087330 RMS(Int)= 0.02450223 Iteration 14 RMS(Cart)= 0.00081815 RMS(Int)= 0.02391945 Iteration 15 RMS(Cart)= 0.00076889 RMS(Int)= 0.02337261 Iteration 16 RMS(Cart)= 0.00072466 RMS(Int)= 0.02285800 Iteration 17 RMS(Cart)= 0.00068473 RMS(Int)= 0.02237242 Iteration 18 RMS(Cart)= 0.00064853 RMS(Int)= 0.02191312 Iteration 19 RMS(Cart)= 0.00061556 RMS(Int)= 0.02147771 Iteration 20 RMS(Cart)= 0.00058543 RMS(Int)= 0.02106410 Iteration 21 RMS(Cart)= 0.00055779 RMS(Int)= 0.02067047 Iteration 22 RMS(Cart)= 0.00053235 RMS(Int)= 0.02029520 Iteration 23 RMS(Cart)= 0.00050887 RMS(Int)= 0.01993685 Iteration 24 RMS(Cart)= 0.00048713 RMS(Int)= 0.01959415 Iteration 25 RMS(Cart)= 0.00046695 RMS(Int)= 0.01926596 Iteration 26 RMS(Cart)= 0.00044818 RMS(Int)= 0.01895125 Iteration 27 RMS(Cart)= 0.00043067 RMS(Int)= 0.01864909 Iteration 28 RMS(Cart)= 0.00041431 RMS(Int)= 0.01835866 Iteration 29 RMS(Cart)= 0.00039899 RMS(Int)= 0.01807919 Iteration 30 RMS(Cart)= 0.00038462 RMS(Int)= 0.01781001 Iteration 31 RMS(Cart)= 0.00037111 RMS(Int)= 0.01755047 Iteration 32 RMS(Cart)= 0.00035839 RMS(Int)= 0.01730001 Iteration 33 RMS(Cart)= 0.00034640 RMS(Int)= 0.01705810 Iteration 34 RMS(Cart)= 0.00033507 RMS(Int)= 0.01682427 Iteration 35 RMS(Cart)= 0.00032436 RMS(Int)= 0.01659805 Iteration 36 RMS(Cart)= 0.00031422 RMS(Int)= 0.01637905 Iteration 37 RMS(Cart)= 0.00030461 RMS(Int)= 0.01616689 Iteration 38 RMS(Cart)= 0.00029547 RMS(Int)= 0.01596121 Iteration 39 RMS(Cart)= 0.00028680 RMS(Int)= 0.01576169 Iteration 40 RMS(Cart)= 0.00027854 RMS(Int)= 0.01556802 Iteration 41 RMS(Cart)= 0.00027068 RMS(Int)= 0.01537993 Iteration 42 RMS(Cart)= 0.00026318 RMS(Int)= 0.01519715 Iteration 43 RMS(Cart)= 0.00025602 RMS(Int)= 0.01501943 Iteration 44 RMS(Cart)= 0.00024918 RMS(Int)= 0.01484655 Iteration 45 RMS(Cart)= 0.00024265 RMS(Int)= 0.01467829 Iteration 46 RMS(Cart)= 0.00023639 RMS(Int)= 0.01451445 Iteration 47 RMS(Cart)= 0.00023040 RMS(Int)= 0.01435483 Iteration 48 RMS(Cart)= 0.00022466 RMS(Int)= 0.01419927 Iteration 49 RMS(Cart)= 0.00021915 RMS(Int)= 0.01404760 Iteration 50 RMS(Cart)= 0.00021386 RMS(Int)= 0.01389965 Iteration 51 RMS(Cart)= 0.00020878 RMS(Int)= 0.01375528 Iteration 52 RMS(Cart)= 0.00020390 RMS(Int)= 0.01361435 Iteration 53 RMS(Cart)= 0.00019920 RMS(Int)= 0.01347672 Iteration 54 RMS(Cart)= 0.00019468 RMS(Int)= 0.01334227 Iteration 55 RMS(Cart)= 0.00019032 RMS(Int)= 0.01321088 Iteration 56 RMS(Cart)= 0.00018613 RMS(Int)= 0.01308244 Iteration 57 RMS(Cart)= 0.00018208 RMS(Int)= 0.01295684 Iteration 58 RMS(Cart)= 0.00017818 RMS(Int)= 0.01283399 Iteration 59 RMS(Cart)= 0.00017441 RMS(Int)= 0.01271377 Iteration 60 RMS(Cart)= 0.00017077 RMS(Int)= 0.01259611 Iteration 61 RMS(Cart)= 0.00016725 RMS(Int)= 0.01248091 Iteration 62 RMS(Cart)= 0.00016385 RMS(Int)= 0.01236809 Iteration 63 RMS(Cart)= 0.00016057 RMS(Int)= 0.01225757 Iteration 64 RMS(Cart)= 0.00015739 RMS(Int)= 0.01214929 Iteration 65 RMS(Cart)= 0.00015431 RMS(Int)= 0.01204315 Iteration 66 RMS(Cart)= 0.00015132 RMS(Int)= 0.01193910 Iteration 67 RMS(Cart)= 0.00014843 RMS(Int)= 0.01183708 Iteration 68 RMS(Cart)= 0.00014563 RMS(Int)= 0.01173700 Iteration 69 RMS(Cart)= 0.00014292 RMS(Int)= 0.01163883 Iteration 70 RMS(Cart)= 0.00014028 RMS(Int)= 0.01154250 Iteration 71 RMS(Cart)= 0.00013773 RMS(Int)= 0.01144795 Iteration 72 RMS(Cart)= 0.00013525 RMS(Int)= 0.01135513 Iteration 73 RMS(Cart)= 0.00013284 RMS(Int)= 0.01126399 Iteration 74 RMS(Cart)= 0.00013050 RMS(Int)= 0.01117449 Iteration 75 RMS(Cart)= 0.00012822 RMS(Int)= 0.01108657 Iteration 76 RMS(Cart)= 0.00012601 RMS(Int)= 0.01100019 Iteration 77 RMS(Cart)= 0.00012386 RMS(Int)= 0.01091531 Iteration 78 RMS(Cart)= 0.00012177 RMS(Int)= 0.01083189 Iteration 79 RMS(Cart)= 0.00011973 RMS(Int)= 0.01074989 Iteration 80 RMS(Cart)= 0.00011775 RMS(Int)= 0.01066926 Iteration 81 RMS(Cart)= 0.00011582 RMS(Int)= 0.01058997 Iteration 82 RMS(Cart)= 0.00011394 RMS(Int)= 0.01051200 Iteration 83 RMS(Cart)= 0.00011211 RMS(Int)= 0.01043529 Iteration 84 RMS(Cart)= 0.00011033 RMS(Int)= 0.01035982 Iteration 85 RMS(Cart)= 0.00010859 RMS(Int)= 0.01028556 Iteration 86 RMS(Cart)= 0.00010690 RMS(Int)= 0.01021248 Iteration 87 RMS(Cart)= 0.00010525 RMS(Int)= 0.01014054 Iteration 88 RMS(Cart)= 0.00010364 RMS(Int)= 0.01006972 Iteration 89 RMS(Cart)= 0.00010206 RMS(Int)= 0.01000000 Iteration 90 RMS(Cart)= 0.00010053 RMS(Int)= 0.00993134 Iteration 91 RMS(Cart)= 0.00009903 RMS(Int)= 0.00986371 Iteration 92 RMS(Cart)= 0.00009757 RMS(Int)= 0.00979711 Iteration 93 RMS(Cart)= 0.00009614 RMS(Int)= 0.00973149 Iteration 94 RMS(Cart)= 0.00009475 RMS(Int)= 0.00966684 Iteration 95 RMS(Cart)= 0.00009338 RMS(Int)= 0.00960313 Iteration 96 RMS(Cart)= 0.00009205 RMS(Int)= 0.00954034 Iteration 97 RMS(Cart)= 0.00009075 RMS(Int)= 0.00947846 Iteration 98 RMS(Cart)= 0.00008948 RMS(Int)= 0.00941746 Iteration 99 RMS(Cart)= 0.00008823 RMS(Int)= 0.00935732 Iteration100 RMS(Cart)= 0.00008702 RMS(Int)= 0.00929802 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01129766 RMS(Int)= 0.02482223 Iteration 2 RMS(Cart)= 0.01204127 RMS(Int)= 0.01590700 Iteration 3 RMS(Cart)= 0.01426388 RMS(Int)= 0.00603008 Iteration 4 RMS(Cart)= 0.00875566 RMS(Int)= 0.00081902 Iteration 5 RMS(Cart)= 0.00050357 RMS(Int)= 0.00047745 Iteration 6 RMS(Cart)= 0.00002889 RMS(Int)= 0.00047724 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047724 Iteration 1 RMS(Cart)= 0.00039540 RMS(Int)= 0.00004285 Iteration 2 RMS(Cart)= 0.00004109 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00004521 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004526 ITry= 7 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15285 -0.00230 0.00000 -0.00808 -0.00323 3.14962 R2 2.75737 -0.00446 0.00000 0.00236 0.00095 2.75831 R3 2.74372 -0.03715 0.00000 0.00000 0.00000 2.74372 R4 2.97855 0.06140 0.00000 -0.16571 -0.06446 2.91408 R5 2.62612 0.00385 0.00000 -0.00278 -0.00115 2.62497 R6 2.65443 0.00562 0.00000 0.00213 0.00079 2.65522 R7 2.05819 0.00020 0.00000 -0.00001 -0.00001 2.05819 R8 2.66801 -0.00162 0.00000 0.00757 0.00304 2.67105 R9 2.05778 0.00019 0.00000 0.00174 0.00070 2.05847 R10 2.64213 -0.01013 0.00000 -0.00503 -0.00196 2.64017 R11 2.78973 0.01199 0.00000 -0.01703 -0.00681 2.78292 R12 2.67831 -0.00353 0.00000 0.00702 0.00286 2.68117 R13 2.81981 -0.02567 0.00000 0.00865 0.00346 2.82327 R14 2.62859 0.00161 0.00000 -0.00434 -0.00175 2.62684 R15 2.05614 0.00027 0.00000 0.00059 0.00024 2.05638 R16 2.05454 0.00023 0.00000 -0.00033 -0.00013 2.05441 R17 2.13854 -0.00080 0.00000 0.01536 0.00614 2.14468 R18 2.17602 -0.01324 0.00000 0.02196 0.00809 2.18411 R19 2.10871 -0.00412 0.00000 0.00043 0.00017 2.10888 R20 2.07180 -0.00016 0.00000 0.00322 0.00129 2.07309 A1 1.89635 0.00348 0.00000 -0.02702 -0.01081 1.88554 A2 2.32661 -0.04639 0.00000 0.04740 0.01938 2.34599 A3 3.10256 -0.05846 0.00000 0.08570 0.03391 3.13647 A4 2.10069 0.00126 0.00000 -0.00061 -0.00029 2.10040 A5 2.09253 -0.00048 0.00000 0.00035 0.00016 2.09269 A6 2.08991 -0.00079 0.00000 0.00026 0.00012 2.09003 A7 2.11354 -0.00600 0.00000 0.01273 0.00512 2.11866 A8 2.09320 0.00289 0.00000 -0.00477 -0.00193 2.09126 A9 2.07645 0.00311 0.00000 -0.00794 -0.00320 2.07325 A10 2.05642 0.00239 0.00000 -0.01857 -0.00736 2.04906 A11 2.12311 0.01690 0.00000 -0.01638 -0.00663 2.11648 A12 2.09603 -0.01936 0.00000 0.03941 0.01568 2.11171 A13 2.10186 0.00910 0.00000 0.00938 0.00358 2.10544 A14 2.20434 -0.07095 0.00000 0.05211 0.02052 2.22487 A15 1.95166 0.06119 0.00000 -0.03690 -0.01524 1.93642 A16 2.09463 -0.00796 0.00000 0.00299 0.00131 2.09594 A17 2.08603 0.00420 0.00000 -0.00394 -0.00164 2.08439 A18 2.10210 0.00380 0.00000 0.00088 0.00030 2.10240 A19 2.08068 0.00123 0.00000 -0.00671 -0.00270 2.07798 A20 2.09562 -0.00068 0.00000 0.00261 0.00104 2.09665 A21 2.10659 -0.00059 0.00000 0.00450 0.00180 2.10839 A22 1.84557 -0.04945 0.00000 0.00322 0.00459 1.85017 A23 1.77499 0.00912 0.00000 -0.02346 -0.00954 1.76545 A24 1.84393 0.01439 0.00000 -0.08080 -0.03328 1.81066 A25 2.67925 -0.01625 0.00000 0.16715 0.06614 2.74539 A26 1.75074 0.00098 0.00000 -0.06187 -0.02588 1.72486 A27 1.92751 0.00308 0.00000 0.00437 0.00174 1.92925 A28 2.00247 -0.00176 0.00000 0.00011 0.00004 2.00251 A29 1.85719 -0.00078 0.00000 0.01030 0.00411 1.86131 D1 -2.19054 0.02323 0.00000 -0.12020 -0.04808 -2.23862 D2 -2.11350 -0.00247 0.00000 -0.16577 -0.06631 -2.17981 D3 -0.48573 -0.01501 0.00000 0.18242 0.07266 -0.41307 D4 1.43687 -0.01194 0.00000 0.08669 0.03443 1.47130 D5 0.03199 0.00174 0.00000 -0.00975 -0.00383 0.02816 D6 -3.11117 0.00079 0.00000 0.00570 0.00230 -3.10887 D7 -3.12123 0.00078 0.00000 -0.00980 -0.00389 -3.12511 D8 0.01881 -0.00016 0.00000 0.00565 0.00224 0.02105 D9 -0.07194 0.00104 0.00000 -0.00340 -0.00134 -0.07327 D10 3.04357 -0.00084 0.00000 0.01419 0.00561 3.04918 D11 3.08126 0.00200 0.00000 -0.00334 -0.00128 3.07998 D12 -0.08642 0.00011 0.00000 0.01425 0.00566 -0.08076 D13 0.10965 -0.00280 0.00000 0.01433 0.00565 0.11529 D14 -2.89959 -0.00070 0.00000 -0.02721 -0.01090 -2.91049 D15 -3.03040 -0.00187 0.00000 -0.00098 -0.00042 -3.03082 D16 0.24355 0.00024 0.00000 -0.04251 -0.01697 0.22658 D17 -0.21204 -0.00044 0.00000 -0.00705 -0.00279 -0.21483 D18 -3.09346 -0.00650 0.00000 -0.12568 -0.05067 3.13905 D19 2.79933 0.00032 0.00000 0.02949 0.01196 2.81129 D20 -0.08209 -0.00574 0.00000 -0.08914 -0.03593 -0.11802 D21 -1.96765 0.00078 0.00000 0.19666 0.07873 -1.88892 D22 0.13089 0.00084 0.00000 0.21346 0.08545 0.21634 D23 1.30925 0.00123 0.00000 0.15863 0.06338 1.37264 D24 -2.87539 0.00130 0.00000 0.17542 0.07010 -2.80529 D25 0.17595 0.00216 0.00000 -0.00367 -0.00139 0.17456 D26 -2.99655 0.00346 0.00000 -0.00656 -0.00250 -2.99904 D27 3.09232 -0.01018 0.00000 0.11059 0.04382 3.13614 D28 -0.08017 -0.00887 0.00000 0.10769 0.04271 -0.03746 D29 0.71855 -0.01276 0.00000 -0.06570 -0.02543 0.69312 D30 -1.15459 -0.00951 0.00000 -0.01004 -0.00408 -1.15868 D31 2.19330 -0.00268 0.00000 -0.24974 -0.10062 2.09268 D32 -2.18178 -0.01365 0.00000 -0.18034 -0.07133 -2.25311 D33 2.22826 -0.01040 0.00000 -0.12469 -0.04998 2.17828 D34 -0.70703 -0.00357 0.00000 -0.36439 -0.14652 -0.85355 D35 -0.03048 -0.00229 0.00000 0.01113 0.00434 -0.02615 D36 3.13737 -0.00039 0.00000 -0.00654 -0.00264 3.13472 D37 -3.14089 -0.00362 0.00000 0.01413 0.00549 -3.13539 D38 0.02697 -0.00172 0.00000 -0.00353 -0.00149 0.02548 Item Value Threshold Converged? Maximum Force 0.070947 0.000450 NO RMS Force 0.017006 0.000300 NO Maximum Displacement 0.149089 0.001800 NO RMS Displacement 0.046968 0.001200 NO Predicted change in Energy= 1.155566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.990484 -0.259804 -0.597443 2 8 0 1.435540 1.258730 -0.192471 3 8 0 3.361841 -0.383762 -0.113139 4 6 0 -2.985250 -0.939896 -0.139885 5 6 0 -1.763373 -1.487455 0.229867 6 6 0 -0.617506 -0.678939 0.406379 7 6 0 -0.790084 0.705580 0.333872 8 6 0 -1.999939 1.258433 -0.159728 9 6 0 -3.101045 0.439440 -0.381284 10 1 0 -3.856372 -1.583571 -0.254193 11 1 0 -1.676124 -2.562092 0.385139 12 1 0 -2.065999 2.330583 -0.333743 13 1 0 -4.035679 0.851771 -0.753214 14 6 0 0.255713 1.761283 0.488339 15 6 0 0.726691 -1.271023 0.512659 16 1 0 0.573059 1.669604 1.574119 17 1 0 0.915930 2.660442 0.185915 18 1 0 1.106665 -1.194322 1.559144 19 1 0 0.784949 -2.330490 0.234058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.666707 0.000000 3 O 1.459636 2.532728 0.000000 4 C 5.042799 4.937621 6.371466 0.000000 5 C 4.035222 4.237092 5.253914 1.389072 0.000000 6 C 2.825765 2.885859 4.023958 2.443914 1.413459 7 C 3.087212 2.352958 4.315666 2.784024 2.401565 8 C 4.291866 3.435635 5.607822 2.409124 2.783460 9 C 5.143865 4.613837 6.520619 1.405080 2.424005 10 H 6.004657 6.007230 7.318609 1.089145 2.150395 11 H 4.439596 4.961327 5.511307 2.149647 1.089296 12 H 4.820239 3.664642 6.072708 3.402740 3.871261 13 H 6.129805 5.514915 7.527254 2.165558 3.406142 14 C 2.876309 1.451914 3.822438 4.265545 3.833773 15 C 1.962667 2.720170 2.850066 3.783380 2.515399 16 H 3.232243 2.008366 3.852332 4.733800 4.151259 17 H 3.208763 1.542067 3.916516 5.318627 4.938183 18 H 2.511041 3.032124 2.922218 4.437927 3.176479 19 H 2.536227 3.672559 3.248179 4.035838 2.684152 6 7 8 9 10 6 C 0.000000 7 C 1.397116 0.000000 8 C 2.446427 1.418815 0.000000 9 C 2.835340 2.433685 1.390061 0.000000 10 H 3.427093 3.871454 3.395917 2.163156 0.000000 11 H 2.160414 3.386056 3.872744 3.409839 2.473809 12 H 3.420985 2.171245 1.088188 2.156387 4.304924 13 H 3.920668 3.425933 2.159129 1.087147 2.492401 14 C 2.593051 1.494008 2.400169 3.710975 5.352443 15 C 1.472659 2.497905 3.779518 4.286768 4.657275 16 H 2.880402 2.079835 3.129793 4.340040 5.791868 17 H 3.681236 2.598820 3.253828 4.625004 6.401579 18 H 2.137113 2.951030 4.315265 4.913173 5.298249 19 H 2.173521 3.421756 4.559719 4.811665 4.726324 11 12 13 14 15 11 H 0.000000 12 H 4.960551 0.000000 13 H 4.303232 2.498496 0.000000 14 C 4.736478 2.527897 4.559025 0.000000 15 C 2.730685 4.635416 5.365525 3.068761 0.000000 16 H 4.937586 3.322869 5.227408 1.134915 3.130110 17 H 5.833807 3.044791 5.354596 1.155783 3.949556 18 H 3.315569 5.106249 5.998099 3.256739 1.115972 19 H 2.476560 5.493260 5.860030 4.133686 1.097033 16 17 18 19 16 H 0.000000 17 H 1.739665 0.000000 18 H 2.913251 4.096504 0.000000 19 H 4.223910 4.992883 1.774889 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 16 0 1.995371 -0.289541 -0.541095 2 8 0 1.453797 1.224882 -0.103909 3 8 0 3.353127 -0.448956 -0.029606 4 6 0 -2.999196 -0.905400 -0.217302 5 6 0 -1.794497 -1.482497 0.163726 6 6 0 -0.641151 -0.697411 0.390217 7 6 0 -0.791413 0.691154 0.354978 8 6 0 -1.981142 1.276992 -0.149380 9 6 0 -3.088855 0.482063 -0.420177 10 1 0 -3.876896 -1.531830 -0.370483 11 1 0 -1.726849 -2.562456 0.288939 12 1 0 -2.027211 2.354687 -0.292915 13 1 0 -4.008377 0.919608 -0.800862 14 6 0 0.266084 1.725492 0.564509 15 6 0 0.691274 -1.313171 0.509418 16 1 0 0.556751 1.597047 1.654026 17 1 0 0.946427 2.622781 0.304042 18 1 0 1.047958 -1.273148 1.566096 19 1 0 0.740237 -2.364776 0.200854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3188625 0.6843331 0.5628759 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 339.4069567499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005524 0.001532 0.002532 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.528069015445E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025823190 -0.012260630 0.016606905 2 8 0.033973418 -0.030170019 -0.028257338 3 8 -0.008927788 -0.004395826 0.004761908 4 6 -0.000940957 -0.000239491 0.001092191 5 6 0.002132023 -0.003275446 0.001277031 6 6 0.004776700 0.003238669 -0.007124427 7 6 -0.022627668 0.048857372 -0.033481100 8 6 -0.007178947 -0.008316033 0.009066320 9 6 0.001345116 0.000016512 -0.000154101 10 1 -0.000047522 -0.000070262 -0.000744447 11 1 0.000164532 -0.000266125 -0.001006954 12 1 -0.000351573 0.000176202 -0.000262847 13 1 -0.000335045 0.000116481 0.000489129 14 6 0.063010481 -0.056160211 0.038452042 15 6 0.025243120 0.014519746 0.003220224 16 1 -0.008288860 0.008404321 0.002986851 17 1 -0.056183299 0.039201153 0.000060025 18 1 -0.000209748 -0.001698513 -0.005694637 19 1 0.000269207 0.002322100 -0.001286776 ------------------------------------------------------------------- Cartesian Forces: Max 0.063010481 RMS 0.019979365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100441341 RMS 0.024337103 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01496 0.00657 0.01022 0.01201 0.01386 Eigenvalues --- 0.01953 0.02363 0.02609 0.02718 0.02986 Eigenvalues --- 0.03576 0.04410 0.05364 0.05755 0.06698 Eigenvalues --- 0.08470 0.08953 0.10943 0.11031 0.11100 Eigenvalues --- 0.11410 0.12670 0.14212 0.14921 0.15406 Eigenvalues --- 0.15574 0.16102 0.16847 0.18088 0.19244 Eigenvalues --- 0.22449 0.24224 0.26985 0.27385 0.27506 Eigenvalues --- 0.27742 0.28525 0.29118 0.29172 0.29956 Eigenvalues --- 0.36662 0.42600 0.45379 0.51526 0.52376 Eigenvalues --- 0.52953 0.64553 0.70006 0.76341 5.51630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D31 D34 D20 D19 1 0.50854 0.34941 0.30528 -0.28394 -0.23936 D23 D24 D1 D14 D30 1 0.23751 0.21909 0.19755 0.17824 0.16989 RFO step: Lambda0=1.624445032D-04 Lambda=-5.64447432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.10051632 RMS(Int)= 0.01595406 Iteration 2 RMS(Cart)= 0.01527531 RMS(Int)= 0.00346746 Iteration 3 RMS(Cart)= 0.00124659 RMS(Int)= 0.00344171 Iteration 4 RMS(Cart)= 0.00002091 RMS(Int)= 0.00344169 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00344169 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344169 Iteration 1 RMS(Cart)= 0.00193507 RMS(Int)= 0.00023170 Iteration 2 RMS(Cart)= 0.00021999 RMS(Int)= 0.00024309 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00024574 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00024606 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00024610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14962 -0.00159 0.00000 -0.00099 -0.00098 3.14864 R2 2.75831 -0.00643 0.00000 -0.00208 -0.00208 2.75623 R3 2.74372 -0.05844 0.00000 0.00000 0.00000 2.74372 R4 2.91408 0.08146 0.00000 0.13603 0.14431 3.05839 R5 2.62497 0.00555 0.00000 0.00261 0.00264 2.62761 R6 2.65522 0.00882 0.00000 -0.00216 -0.00221 2.65300 R7 2.05819 0.00016 0.00000 -0.00029 -0.00029 2.05790 R8 2.67105 -0.00269 0.00000 -0.00473 -0.00464 2.66641 R9 2.05847 0.00013 0.00000 -0.00011 -0.00011 2.05836 R10 2.64017 -0.01999 0.00000 0.01131 0.01145 2.65162 R11 2.78292 0.01674 0.00000 0.03903 0.03903 2.82196 R12 2.68117 -0.00557 0.00000 -0.00991 -0.01000 2.67117 R13 2.82327 -0.03712 0.00000 -0.01019 -0.01019 2.81308 R14 2.62684 0.00300 0.00000 0.00306 0.00292 2.62976 R15 2.05638 0.00024 0.00000 0.00065 0.00065 2.05703 R16 2.05441 0.00016 0.00000 0.00082 0.00082 2.05523 R17 2.14468 -0.00014 0.00000 -0.01747 -0.01747 2.12721 R18 2.18411 -0.01326 0.00000 -0.03075 -0.03330 2.15082 R19 2.10888 -0.00553 0.00000 -0.00856 -0.00856 2.10032 R20 2.07309 -0.00190 0.00000 0.00836 0.00836 2.08145 A1 1.88554 0.00542 0.00000 0.02237 0.02237 1.90791 A2 2.34599 -0.06585 0.00000 -0.04370 -0.03884 2.30715 A3 3.13647 -0.07804 0.00000 -0.07914 -0.07839 3.05808 A4 2.10040 0.00191 0.00000 -0.00344 -0.00355 2.09685 A5 2.09269 -0.00079 0.00000 0.00308 0.00303 2.09572 A6 2.09003 -0.00114 0.00000 0.00058 0.00054 2.09057 A7 2.11866 -0.00991 0.00000 -0.00609 -0.00600 2.11266 A8 2.09126 0.00486 0.00000 0.00122 0.00114 2.09240 A9 2.07325 0.00506 0.00000 0.00492 0.00483 2.07809 A10 2.04906 0.00435 0.00000 0.01724 0.01635 2.06540 A11 2.11648 0.03063 0.00000 -0.02614 -0.02766 2.08882 A12 2.11171 -0.03531 0.00000 0.01846 0.01702 2.12873 A13 2.10544 0.01498 0.00000 -0.01053 -0.01058 2.09486 A14 2.22487 -0.10044 0.00000 -0.06860 -0.06920 2.15567 A15 1.93642 0.08430 0.00000 0.08576 0.08583 2.02225 A16 2.09594 -0.01319 0.00000 0.00538 0.00504 2.10098 A17 2.08439 0.00690 0.00000 -0.00116 -0.00105 2.08334 A18 2.10240 0.00632 0.00000 -0.00372 -0.00363 2.09877 A19 2.07798 0.00165 0.00000 0.00756 0.00731 2.08530 A20 2.09665 -0.00090 0.00000 -0.00363 -0.00350 2.09316 A21 2.10839 -0.00079 0.00000 -0.00400 -0.00389 2.10450 A22 1.85017 -0.06856 0.00000 -0.03260 -0.01849 1.83167 A23 1.76545 0.00719 0.00000 0.06953 0.06777 1.83322 A24 1.81066 0.01915 0.00000 0.10008 0.09385 1.90450 A25 2.74539 -0.02004 0.00000 -0.15839 -0.17562 2.56977 A26 1.72486 0.00069 0.00000 0.04737 0.05275 1.77761 A27 1.92925 0.00413 0.00000 -0.00968 -0.00989 1.91936 A28 2.00251 -0.00035 0.00000 -0.02241 -0.02261 1.97990 A29 1.86131 -0.00072 0.00000 -0.00780 -0.00819 1.85311 D1 -2.23862 0.02327 0.00000 0.12044 0.11753 -2.12109 D2 -2.17981 -0.00033 0.00000 -0.10502 -0.10211 -2.28192 D3 -0.41307 -0.01839 0.00000 -0.17012 -0.15772 -0.57079 D4 1.47130 -0.01561 0.00000 -0.04613 -0.03482 1.43648 D5 0.02816 0.00284 0.00000 -0.02546 -0.02557 0.00259 D6 -3.10887 0.00212 0.00000 -0.03968 -0.03931 3.13501 D7 -3.12511 0.00110 0.00000 -0.00383 -0.00394 -3.12905 D8 0.02105 0.00038 0.00000 -0.01805 -0.01768 0.00336 D9 -0.07327 0.00089 0.00000 0.02457 0.02444 -0.04884 D10 3.04918 -0.00162 0.00000 0.02024 0.02056 3.06973 D11 3.07998 0.00263 0.00000 0.00296 0.00286 3.08283 D12 -0.08076 0.00011 0.00000 -0.00138 -0.00102 -0.08178 D13 0.11529 -0.00324 0.00000 -0.01251 -0.01230 0.10299 D14 -2.91049 0.00245 0.00000 -0.10674 -0.10533 -3.01582 D15 -3.03082 -0.00253 0.00000 0.00156 0.00133 -3.02950 D16 0.22658 0.00316 0.00000 -0.09267 -0.09171 0.13488 D17 -0.21483 -0.00249 0.00000 0.05257 0.05226 -0.16257 D18 3.13905 -0.00575 0.00000 -0.00001 0.00107 3.14012 D19 2.81129 -0.00355 0.00000 0.14340 0.14441 2.95570 D20 -0.11802 -0.00681 0.00000 0.09082 0.09322 -0.02480 D21 -1.88892 -0.00144 0.00000 0.04682 0.04614 -1.84278 D22 0.21634 0.00050 0.00000 0.01342 0.01305 0.22939 D23 1.37264 0.00164 0.00000 -0.05056 -0.05019 1.32245 D24 -2.80529 0.00357 0.00000 -0.08396 -0.08328 -2.88857 D25 0.17456 0.00438 0.00000 -0.05538 -0.05513 0.11943 D26 -2.99904 0.00546 0.00000 -0.03740 -0.03759 -3.03663 D27 3.13614 -0.01274 0.00000 -0.02653 -0.02430 3.11184 D28 -0.03746 -0.01167 0.00000 -0.00855 -0.00676 -0.04423 D29 0.69312 -0.02102 0.00000 0.00778 0.01180 0.70492 D30 -1.15868 -0.01283 0.00000 -0.09421 -0.09346 -1.25214 D31 2.09268 -0.01049 0.00000 0.14906 0.14408 2.23676 D32 -2.25311 -0.01939 0.00000 -0.03277 -0.02860 -2.28171 D33 2.17828 -0.01119 0.00000 -0.13476 -0.13387 2.04441 D34 -0.85355 -0.00886 0.00000 0.10852 0.10367 -0.74987 D35 -0.02615 -0.00326 0.00000 0.01376 0.01431 -0.01183 D36 3.13472 -0.00072 0.00000 0.01812 0.01822 -3.13025 D37 -3.13539 -0.00435 0.00000 -0.00445 -0.00343 -3.13882 D38 0.02548 -0.00181 0.00000 -0.00010 0.00047 0.02595 Item Value Threshold Converged? Maximum Force 0.100441 0.000450 NO RMS Force 0.023556 0.000300 NO Maximum Displacement 0.307781 0.001800 NO RMS Displacement 0.089171 0.001200 NO Predicted change in Energy=-3.499139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.927674 -0.363634 -0.536685 2 8 0 1.434447 1.201505 -0.248157 3 8 0 3.279161 -0.546633 -0.019659 4 6 0 -2.951994 -0.948123 -0.180202 5 6 0 -1.707160 -1.472047 0.150404 6 6 0 -0.589436 -0.630954 0.335311 7 6 0 -0.788038 0.757696 0.301907 8 6 0 -2.034883 1.284296 -0.105663 9 6 0 -3.114143 0.437327 -0.338926 10 1 0 -3.806643 -1.610852 -0.307749 11 1 0 -1.587418 -2.547069 0.278580 12 1 0 -2.147268 2.360693 -0.222456 13 1 0 -4.071972 0.837980 -0.662765 14 6 0 0.307163 1.749181 0.484876 15 6 0 0.763843 -1.231619 0.529810 16 1 0 0.630758 1.746356 1.563027 17 1 0 0.841210 2.670427 0.082989 18 1 0 1.067813 -1.145490 1.595402 19 1 0 0.806388 -2.304532 0.284348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.666188 0.000000 3 O 1.458534 2.551698 0.000000 4 C 4.927460 4.885324 6.246139 0.000000 5 C 3.861695 4.144446 5.074318 1.390470 0.000000 6 C 2.677252 2.791853 3.885762 2.438859 1.411006 7 C 3.055439 2.332161 4.283314 2.797312 2.416505 8 C 4.313155 3.473242 5.621277 2.414610 2.787543 9 C 5.108871 4.613229 6.476453 1.403908 2.421725 10 H 5.872849 5.948272 7.171065 1.088992 2.153369 11 H 4.217573 4.843649 5.270131 2.151552 1.089238 12 H 4.911807 3.764713 6.159529 3.405530 3.875902 13 H 6.120092 5.533959 7.507988 2.162726 3.404380 14 C 2.851951 1.451914 3.789206 4.282509 3.813880 15 C 1.801475 2.641029 2.664197 3.793670 2.511496 16 H 3.246974 2.055035 3.844051 4.809904 4.221313 17 H 3.281757 1.618432 4.037774 5.248959 4.864034 18 H 2.428261 3.006911 2.803053 4.398928 3.145653 19 H 2.387146 3.601433 3.049137 4.022572 2.651206 6 7 8 9 10 6 C 0.000000 7 C 1.403178 0.000000 8 C 2.439663 1.413522 0.000000 9 C 2.823113 2.433941 1.391607 0.000000 10 H 3.424055 3.885059 3.400272 2.162306 0.000000 11 H 2.161177 3.400151 3.876496 3.408639 2.478960 12 H 3.418757 2.166117 1.088533 2.155864 4.305110 13 H 3.909218 3.423633 2.158539 1.087580 2.488617 14 C 2.547803 1.488618 2.459682 3.755655 5.370426 15 C 1.493315 2.533307 3.816610 4.310320 4.662045 16 H 2.940707 2.140293 3.178626 4.399462 5.870364 17 H 3.606873 2.522085 3.198259 4.561750 6.331237 18 H 2.144539 2.956252 4.292342 4.871929 5.253462 19 H 2.179859 3.452498 4.593975 4.824606 4.702321 11 12 13 14 15 11 H 0.000000 12 H 4.964937 0.000000 13 H 4.303219 2.493394 0.000000 14 C 4.699974 2.626499 4.617812 0.000000 15 C 2.705911 4.684568 5.393568 3.015914 0.000000 16 H 5.000361 3.358986 5.281568 1.125669 3.154930 17 H 5.758364 3.019972 5.296543 1.138162 3.928307 18 H 3.278520 5.092610 5.954062 3.192330 1.111441 19 H 2.406068 5.544841 5.879694 4.089257 1.101456 16 17 18 19 16 H 0.000000 17 H 1.757473 0.000000 18 H 2.924866 4.110957 0.000000 19 H 4.251536 4.979155 1.769346 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 16 0 1.943972 -0.306885 -0.510551 2 8 0 1.414273 1.244646 -0.213310 3 8 0 3.294599 -0.464904 0.016857 4 6 0 -2.924702 -1.000250 -0.202135 5 6 0 -1.671655 -1.499823 0.135071 6 6 0 -0.574169 -0.636265 0.336886 7 6 0 -0.802691 0.747979 0.313346 8 6 0 -2.057141 1.250841 -0.100813 9 6 0 -3.115626 0.382659 -0.350689 10 1 0 -3.763568 -1.680270 -0.342775 11 1 0 -1.529627 -2.573048 0.255302 12 1 0 -2.191943 2.325504 -0.209585 13 1 0 -4.079120 0.765170 -0.679621 14 6 0 0.269016 1.761415 0.514282 15 6 0 0.790144 -1.209037 0.538312 16 1 0 0.583247 1.756393 1.595192 17 1 0 0.786318 2.697449 0.124856 18 1 0 1.082926 -1.125449 1.607233 19 1 0 0.858185 -2.278634 0.284267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3393365 0.7046948 0.5740496 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 341.0190366158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.014671 -0.003268 -0.010330 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279488567505E-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 16 0.005005626 0.005306198 -0.011513602 2 8 0.025272879 -0.018876401 -0.015922977 3 8 -0.000149647 -0.001608266 0.005393857 4 6 -0.001197814 0.001176239 0.001770380 5 6 0.002489775 -0.001129869 0.000956969 6 6 0.001474475 -0.003139596 0.002933820 7 6 -0.017763671 0.030942883 -0.022093406 8 6 -0.001507682 -0.004668645 0.005936210 9 6 0.001134599 -0.000935335 -0.000981153 10 1 0.000107391 -0.000200019 -0.000995252 11 1 0.000038439 -0.000287722 -0.001508933 12 1 -0.000077990 0.000268181 0.000158294 13 1 -0.000466842 0.000371257 0.000838995 14 6 0.056772388 -0.037470786 0.020802451 15 6 -0.011731376 0.002590130 0.011467616 16 1 -0.007439964 0.002511383 -0.000402063 17 1 -0.050674831 0.029521437 0.001522815 18 1 0.000309501 -0.002008841 -0.000034890 19 1 -0.001595256 -0.002362229 0.001670870 ------------------------------------------------------------------- Cartesian Forces: Max 0.056772388 RMS 0.014620075 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 0.037137504 RMS 0.008854440 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00836 0.00246 0.01069 0.01213 0.01621 Eigenvalues --- 0.01969 0.02362 0.02617 0.02715 0.02916 Eigenvalues --- 0.03023 0.04284 0.05360 0.05470 0.06614 Eigenvalues --- 0.08380 0.08901 0.10946 0.11031 0.11097 Eigenvalues --- 0.11470 0.12021 0.14148 0.14968 0.15457 Eigenvalues --- 0.15621 0.16062 0.16855 0.18297 0.18707 Eigenvalues --- 0.22292 0.24285 0.26735 0.27318 0.27484 Eigenvalues --- 0.27716 0.28549 0.29133 0.29188 0.30021 Eigenvalues --- 0.36769 0.42842 0.45415 0.51592 0.52413 Eigenvalues --- 0.52997 0.64958 0.70078 0.79603 5.62221 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D33 D19 D2 D14 1 0.34641 -0.32316 0.31739 0.28138 -0.22893 A25 D16 D3 R4 D1 1 -0.22867 -0.22461 -0.21336 0.21016 0.20685 RFO step: Lambda0=3.905960043D-02 Lambda=-2.39870151D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13143665 RMS(Int)= 0.04448735 Iteration 2 RMS(Cart)= 0.06724752 RMS(Int)= 0.00559955 Iteration 3 RMS(Cart)= 0.00244813 RMS(Int)= 0.00438931 Iteration 4 RMS(Cart)= 0.00012124 RMS(Int)= 0.00438902 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00438902 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00438902 Iteration 1 RMS(Cart)= 0.00041459 RMS(Int)= 0.00004782 Iteration 2 RMS(Cart)= 0.00004757 RMS(Int)= 0.00005019 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00005074 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14864 -0.00098 0.00000 0.00452 0.00452 3.15316 R2 2.75623 0.00198 0.00000 -0.00430 -0.00430 2.75193 R3 2.74372 0.03714 0.00000 0.00000 0.00000 2.74372 R4 3.05839 0.00802 0.00000 -0.04499 -0.04508 3.01331 R5 2.62761 -0.00114 0.00000 -0.00983 -0.01121 2.61640 R6 2.65300 -0.00303 0.00000 0.00785 0.00715 2.66016 R7 2.05790 0.00015 0.00000 -0.00193 -0.00193 2.05597 R8 2.66641 -0.00023 0.00000 0.00995 0.00926 2.67568 R9 2.05836 0.00011 0.00000 -0.00128 -0.00128 2.05708 R10 2.65162 0.00716 0.00000 -0.00464 -0.00408 2.64754 R11 2.82196 -0.00937 0.00000 0.01047 0.01047 2.83242 R12 2.67117 -0.00039 0.00000 0.01516 0.01658 2.68775 R13 2.81308 0.00743 0.00000 -0.03067 -0.03067 2.78241 R14 2.62976 -0.00081 0.00000 -0.00760 -0.00685 2.62290 R15 2.05703 0.00026 0.00000 0.00095 0.00095 2.05798 R16 2.05523 0.00030 0.00000 -0.00116 -0.00116 2.05407 R17 2.12721 -0.00253 0.00000 0.00881 0.00881 2.13602 R18 2.15082 -0.00786 0.00000 -0.00270 -0.00067 2.15015 R19 2.10032 -0.00010 0.00000 -0.01123 -0.01123 2.08909 R20 2.08145 0.00187 0.00000 -0.00036 -0.00036 2.08109 A1 1.90791 -0.00035 0.00000 -0.00832 -0.00832 1.89960 A2 2.30715 0.01059 0.00000 -0.04002 -0.03400 2.27315 A3 3.05808 0.00257 0.00000 -0.03712 -0.03644 3.02165 A4 2.09685 -0.00113 0.00000 -0.01214 -0.01637 2.08048 A5 2.09572 0.00054 0.00000 0.01188 0.01385 2.10957 A6 2.09057 0.00058 0.00000 0.00004 0.00207 2.09264 A7 2.11266 0.00160 0.00000 -0.00262 -0.00674 2.10591 A8 2.09240 -0.00116 0.00000 0.00958 0.01165 2.10406 A9 2.07809 -0.00045 0.00000 -0.00699 -0.00495 2.07314 A10 2.06540 0.00145 0.00000 0.00811 0.00371 2.06911 A11 2.08882 -0.01136 0.00000 -0.03812 -0.03807 2.05075 A12 2.12873 0.01001 0.00000 0.02793 0.02774 2.15647 A13 2.09486 -0.00640 0.00000 -0.04338 -0.06189 2.03297 A14 2.15567 0.01738 0.00000 -0.01617 -0.03655 2.11912 A15 2.02225 -0.01003 0.00000 0.00935 -0.01374 2.00851 A16 2.10098 0.00473 0.00000 0.01431 0.01487 2.11584 A17 2.08334 -0.00236 0.00000 -0.01230 -0.01289 2.07045 A18 2.09877 -0.00235 0.00000 -0.00245 -0.00289 2.09589 A19 2.08530 0.00048 0.00000 -0.00063 -0.00231 2.08299 A20 2.09316 -0.00001 0.00000 -0.00477 -0.00427 2.08889 A21 2.10450 -0.00045 0.00000 0.00470 0.00528 2.10978 A22 1.83167 0.02495 0.00000 -0.00268 -0.00076 1.83092 A23 1.83322 0.00155 0.00000 -0.03250 -0.03320 1.80002 A24 1.90450 0.00538 0.00000 0.04974 0.04929 1.95379 A25 2.56977 -0.02071 0.00000 0.02688 0.02089 2.59066 A26 1.77761 0.00801 0.00000 -0.06376 -0.05907 1.71854 A27 1.91936 0.00167 0.00000 0.01250 0.01244 1.93181 A28 1.97990 -0.00310 0.00000 -0.01029 -0.01034 1.96957 A29 1.85311 -0.00152 0.00000 0.03318 0.03309 1.88620 D1 -2.12109 0.01840 0.00000 -0.14956 -0.15153 -2.27262 D2 -2.28192 -0.00469 0.00000 -0.41189 -0.40993 -2.69185 D3 -0.57079 -0.02105 0.00000 0.06542 0.07067 -0.50012 D4 1.43648 -0.00389 0.00000 0.10622 0.11128 1.54776 D5 0.00259 -0.00146 0.00000 -0.01001 -0.00819 -0.00560 D6 3.13501 -0.00276 0.00000 -0.01391 -0.01252 3.12248 D7 -3.12905 0.00004 0.00000 0.01478 0.01570 -3.11335 D8 0.00336 -0.00126 0.00000 0.01089 0.01136 0.01473 D9 -0.04884 0.00150 0.00000 -0.08357 -0.08328 -0.13212 D10 3.06973 0.00204 0.00000 -0.11796 -0.11906 2.95067 D11 3.08283 0.00001 0.00000 -0.10823 -0.10686 2.97597 D12 -0.08178 0.00055 0.00000 -0.14262 -0.14264 -0.22443 D13 0.10299 -0.00195 0.00000 0.19689 0.19879 0.30178 D14 -3.01582 -0.00739 0.00000 0.29786 0.29708 -2.71874 D15 -3.02950 -0.00066 0.00000 0.20067 0.20297 -2.82653 D16 0.13488 -0.00610 0.00000 0.30164 0.30125 0.43613 D17 -0.16257 0.00602 0.00000 -0.28579 -0.28115 -0.44372 D18 3.14012 -0.00030 0.00000 0.09914 0.09489 -3.04817 D19 2.95570 0.01129 0.00000 -0.39010 -0.38673 2.56897 D20 -0.02480 0.00497 0.00000 -0.00518 -0.01068 -0.03548 D21 -1.84278 0.00378 0.00000 -0.11043 -0.10994 -1.95271 D22 0.22939 0.00098 0.00000 -0.06632 -0.06576 0.16363 D23 1.32245 -0.00173 0.00000 -0.00536 -0.00593 1.31653 D24 -2.88857 -0.00453 0.00000 0.03874 0.03825 -2.85032 D25 0.11943 -0.00583 0.00000 0.19746 0.19345 0.31288 D26 -3.03663 -0.00435 0.00000 0.16339 0.15974 -2.87689 D27 3.11184 0.00248 0.00000 -0.16084 -0.16044 2.95140 D28 -0.04423 0.00395 0.00000 -0.19491 -0.19415 -0.23838 D29 0.70492 0.01174 0.00000 -0.01570 -0.01584 0.68908 D30 -1.25214 -0.00438 0.00000 0.00137 0.00137 -1.25076 D31 2.23676 0.03088 0.00000 -0.05760 -0.05832 2.17844 D32 -2.28171 0.00549 0.00000 0.35894 0.35936 -1.92235 D33 2.04441 -0.01063 0.00000 0.37600 0.37658 2.42099 D34 -0.74987 0.02462 0.00000 0.31703 0.31689 -0.43299 D35 -0.01183 0.00173 0.00000 -0.01085 -0.01291 -0.02474 D36 -3.13025 0.00118 0.00000 0.02390 0.02344 -3.10680 D37 -3.13882 0.00024 0.00000 0.02361 0.02137 -3.11745 D38 0.02595 -0.00031 0.00000 0.05835 0.05772 0.08367 Item Value Threshold Converged? Maximum Force 0.033951 0.000450 NO RMS Force 0.007824 0.000300 NO Maximum Displacement 0.742959 0.001800 NO RMS Displacement 0.193096 0.001200 NO Predicted change in Energy= 1.745191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651836 -0.356726 -0.621242 2 8 0 1.309624 1.220364 -0.197164 3 8 0 3.072057 -0.602119 -0.412816 4 6 0 -2.898763 -0.967316 -0.201121 5 6 0 -1.704952 -1.453691 0.304056 6 6 0 -0.604825 -0.588045 0.516590 7 6 0 -0.838417 0.792568 0.563469 8 6 0 -1.986208 1.265506 -0.130672 9 6 0 -3.011387 0.404384 -0.496687 10 1 0 -3.754549 -1.624337 -0.341254 11 1 0 -1.599402 -2.507199 0.556926 12 1 0 -2.070761 2.332194 -0.333223 13 1 0 -3.870985 0.765889 -1.055167 14 6 0 0.270743 1.755644 0.664379 15 6 0 0.764667 -1.197182 0.519397 16 1 0 0.751913 1.740125 1.687063 17 1 0 0.804288 2.667562 0.242067 18 1 0 1.208515 -1.155468 1.531023 19 1 0 0.766106 -2.247641 0.188765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668582 0.000000 3 O 1.456258 2.544429 0.000000 4 C 4.610560 4.743045 5.985722 0.000000 5 C 3.650690 4.060722 4.904987 1.384539 0.000000 6 C 2.537851 2.728535 3.792553 2.433332 1.415908 7 C 2.987604 2.318545 4.264984 2.815460 2.421541 8 C 4.013435 3.296812 5.399414 2.413133 2.768054 9 C 4.726569 4.407570 6.166715 1.407694 2.408403 10 H 5.560057 5.810244 6.903087 1.087973 2.155549 11 H 4.072243 4.788090 5.137339 2.152722 1.088560 12 H 4.601193 3.561134 5.921579 3.404379 3.856535 13 H 5.652443 5.270809 7.105624 2.163009 3.386107 14 C 2.832375 1.451914 3.816642 4.267243 3.785900 15 C 1.671673 2.579722 2.558743 3.740682 2.492226 16 H 3.245754 2.032611 3.908794 4.921677 4.260206 17 H 3.257293 1.594575 4.032674 5.207814 4.825438 18 H 2.338112 2.939632 2.749090 4.461553 3.175323 19 H 2.239684 3.531488 2.896041 3.901603 2.598034 6 7 8 9 10 6 C 0.000000 7 C 1.401019 0.000000 8 C 2.400587 1.422297 0.000000 9 C 2.793418 2.448759 1.387981 0.000000 10 H 3.424991 3.894070 3.394490 2.166139 0.000000 11 H 2.161934 3.386385 3.854310 3.403104 2.496164 12 H 3.376232 2.166374 1.089036 2.151267 4.299923 13 H 3.869284 3.437610 2.157937 1.086966 2.497280 14 C 2.506260 1.472390 2.442575 3.734482 5.351500 15 C 1.498855 2.555568 3.748965 4.225639 4.620227 16 H 2.937877 2.165520 3.320653 4.551417 5.978451 17 H 3.558080 2.513439 3.145086 4.497456 6.288374 18 H 2.153891 2.986794 4.339194 4.934807 5.325155 19 H 2.177425 3.458001 4.474312 4.666105 4.594100 11 12 13 14 15 11 H 0.000000 12 H 4.943102 0.000000 13 H 4.297911 2.493054 0.000000 14 C 4.656266 2.609648 4.592425 0.000000 15 C 2.703031 4.606854 5.274672 2.997359 0.000000 16 H 4.984541 3.521305 5.462614 1.130331 3.160915 17 H 5.714456 2.951158 5.211272 1.137810 3.874884 18 H 3.265033 5.137397 6.015091 3.178846 1.105500 19 H 2.408016 5.412501 5.668451 4.061758 1.101265 16 17 18 19 16 H 0.000000 17 H 1.717817 0.000000 18 H 2.935523 4.054672 0.000000 19 H 4.259974 4.915640 1.786120 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 16 0 1.749885 -0.333300 -0.528616 2 8 0 1.363390 1.249618 -0.169228 3 8 0 3.166415 -0.543217 -0.263922 4 6 0 -2.800173 -1.020999 -0.243464 5 6 0 -1.615605 -1.466571 0.317973 6 6 0 -0.540087 -0.572553 0.538847 7 6 0 -0.801249 0.803892 0.531709 8 6 0 -1.933029 1.230788 -0.216463 9 6 0 -2.928421 0.337780 -0.588246 10 1 0 -3.638000 -1.699280 -0.390659 11 1 0 -1.498967 -2.508929 0.609260 12 1 0 -2.030680 2.288380 -0.457214 13 1 0 -3.774827 0.663538 -1.187390 14 6 0 0.285321 1.791803 0.638147 15 6 0 0.839767 -1.153680 0.608553 16 1 0 0.730952 1.819349 1.676560 17 1 0 0.815833 2.699961 0.204075 18 1 0 1.247406 -1.070054 1.632744 19 1 0 0.872548 -2.214137 0.313356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1971079 0.7653624 0.6251677 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 344.3746106864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011324 -0.004241 0.002660 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.530094894970E-02 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.040071362 0.036073042 -0.066149544 2 8 0.024280752 -0.017597539 -0.019639241 3 8 0.009917275 -0.000889889 0.005723280 4 6 -0.002941633 0.002311215 0.005545648 5 6 0.000457097 -0.002697420 0.003349684 6 6 -0.007986737 -0.011068505 0.009293691 7 6 -0.013043627 0.020588824 -0.048830257 8 6 -0.010537051 0.000447338 0.016510090 9 6 0.001840378 0.000210316 -0.002612605 10 1 0.000687785 -0.001001802 -0.002696588 11 1 0.000663398 -0.001220976 -0.003738335 12 1 -0.000139241 0.000729460 0.000127180 13 1 -0.001421369 0.001073874 0.001716308 14 6 0.066849835 -0.027204928 0.025985426 15 6 -0.043695791 -0.019752357 0.053047396 16 1 -0.011398753 0.000754130 0.001480656 17 1 -0.050632178 0.036220267 0.006738975 18 1 0.000975169 -0.005077827 0.007308663 19 1 -0.003946671 -0.011897223 0.006839572 ------------------------------------------------------------------- Cartesian Forces: Max 0.066849835 RMS 0.022074425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.192266344 RMS 0.047040531 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02662 0.00152 0.01007 0.01208 0.01640 Eigenvalues --- 0.01722 0.02426 0.02585 0.02715 0.02829 Eigenvalues --- 0.03026 0.04377 0.05373 0.05912 0.06597 Eigenvalues --- 0.08414 0.08876 0.10935 0.11023 0.11093 Eigenvalues --- 0.11380 0.12193 0.13941 0.14620 0.15081 Eigenvalues --- 0.15496 0.15850 0.16942 0.17141 0.18401 Eigenvalues --- 0.22279 0.24226 0.26459 0.27266 0.27460 Eigenvalues --- 0.27668 0.28516 0.29125 0.29177 0.29998 Eigenvalues --- 0.36675 0.42274 0.45305 0.51264 0.52233 Eigenvalues --- 0.52811 0.63879 0.69571 0.80428 5.30502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D34 D31 D32 D1 1 0.42659 -0.40127 -0.35904 -0.22083 0.22037 A3 D29 D15 D16 D13 1 0.18870 -0.17861 -0.17165 -0.17000 -0.16398 RFO step: Lambda0=2.678554322D-02 Lambda=-8.07344192D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14941696 RMS(Int)= 0.03002104 Iteration 2 RMS(Cart)= 0.04249984 RMS(Int)= 0.00279349 Iteration 3 RMS(Cart)= 0.00192563 RMS(Int)= 0.00234688 Iteration 4 RMS(Cart)= 0.00001866 RMS(Int)= 0.00234687 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00234687 Iteration 1 RMS(Cart)= 0.00087417 RMS(Int)= 0.00011115 Iteration 2 RMS(Cart)= 0.00010307 RMS(Int)= 0.00011678 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00011815 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00011832 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15316 -0.00764 0.00000 -0.01917 -0.01917 3.13400 R2 2.75193 0.01064 0.00000 0.00587 0.00587 2.75780 R3 2.74372 0.19227 0.00000 0.00000 0.00000 2.74372 R4 3.01331 -0.07919 0.00000 0.08100 0.08382 3.09713 R5 2.61640 -0.00612 0.00000 0.01040 0.01004 2.62644 R6 2.66016 -0.01137 0.00000 -0.00805 -0.00768 2.65248 R7 2.05597 0.00041 0.00000 0.00155 0.00155 2.05752 R8 2.67568 0.00588 0.00000 -0.00262 -0.00334 2.67234 R9 2.05708 0.00038 0.00000 0.00178 0.00178 2.05886 R10 2.64754 0.04940 0.00000 0.00833 0.00801 2.65555 R11 2.83242 -0.02759 0.00000 -0.02811 -0.02811 2.80431 R12 2.68775 0.00856 0.00000 -0.01814 -0.01781 2.66995 R13 2.78241 0.07433 0.00000 0.02169 0.02169 2.80411 R14 2.62290 -0.00482 0.00000 0.00202 0.00272 2.62563 R15 2.05798 0.00070 0.00000 0.00269 0.00269 2.06067 R16 2.05407 0.00060 0.00000 0.00192 0.00192 2.05598 R17 2.13602 -0.00352 0.00000 -0.01849 -0.01849 2.11752 R18 2.15015 -0.01141 0.00000 -0.01951 -0.01921 2.13094 R19 2.08909 0.00689 0.00000 0.00751 0.00751 2.09660 R20 2.08109 0.00929 0.00000 0.00799 0.00799 2.08908 A1 1.89960 -0.00586 0.00000 0.02267 0.02267 1.92227 A2 2.27315 0.09403 0.00000 0.06358 0.06942 2.34257 A3 3.02165 0.09137 0.00000 0.05798 0.05668 3.07833 A4 2.08048 0.00001 0.00000 0.01149 0.00928 2.08976 A5 2.10957 -0.00028 0.00000 -0.01005 -0.00905 2.10052 A6 2.09264 -0.00005 0.00000 -0.00082 0.00020 2.09284 A7 2.10591 0.01501 0.00000 0.01409 0.01086 2.11677 A8 2.10406 -0.00839 0.00000 -0.01504 -0.01341 2.09064 A9 2.07314 -0.00663 0.00000 0.00095 0.00255 2.07569 A10 2.06911 -0.00985 0.00000 0.00192 -0.00223 2.06688 A11 2.05075 -0.06515 0.00000 0.00173 0.00259 2.05334 A12 2.15647 0.07797 0.00000 0.00440 0.00534 2.16180 A13 2.03297 -0.01663 0.00000 0.04835 0.04029 2.07326 A14 2.11912 0.15822 0.00000 0.02326 0.01732 2.13644 A15 2.00851 -0.11813 0.00000 0.02571 0.01975 2.02826 A16 2.11584 0.02026 0.00000 0.00166 0.00064 2.11649 A17 2.07045 -0.00948 0.00000 0.00287 0.00322 2.07367 A18 2.09589 -0.01073 0.00000 -0.00346 -0.00308 2.09281 A19 2.08299 -0.00047 0.00000 -0.00019 -0.00121 2.08177 A20 2.08889 0.00160 0.00000 0.00574 0.00608 2.09497 A21 2.10978 -0.00052 0.00000 -0.00419 -0.00384 2.10594 A22 1.83092 0.13937 0.00000 0.00235 0.00795 1.83887 A23 1.80002 0.01072 0.00000 0.04344 0.04282 1.84284 A24 1.95379 -0.01610 0.00000 -0.00017 -0.00314 1.95066 A25 2.59066 0.01440 0.00000 -0.09762 -0.10640 2.48426 A26 1.71854 -0.01057 0.00000 0.07562 0.07915 1.79769 A27 1.93181 -0.00132 0.00000 0.00431 0.00423 1.93604 A28 1.96957 -0.00777 0.00000 -0.00658 -0.00665 1.96291 A29 1.88620 -0.00450 0.00000 -0.03262 -0.03276 1.85345 D1 -2.27262 0.03538 0.00000 0.28642 0.28513 -1.98748 D2 -2.69185 -0.02559 0.00000 0.47665 0.47794 -2.21391 D3 -0.50012 -0.04839 0.00000 -0.16079 -0.15414 -0.65426 D4 1.54776 -0.00597 0.00000 -0.14178 -0.13532 1.41244 D5 -0.00560 -0.01581 0.00000 0.02052 0.02183 0.01623 D6 3.12248 -0.01596 0.00000 0.02046 0.02173 -3.13897 D7 -3.11335 -0.00486 0.00000 -0.00037 0.00027 -3.11309 D8 0.01473 -0.00501 0.00000 -0.00043 0.00017 0.01489 D9 -0.13212 0.00265 0.00000 0.07001 0.07020 -0.06192 D10 2.95067 0.01428 0.00000 0.09598 0.09544 3.04611 D11 2.97597 -0.00819 0.00000 0.09051 0.09148 3.06745 D12 -0.22443 0.00343 0.00000 0.11647 0.11672 -0.10770 D13 0.30178 0.00145 0.00000 -0.17138 -0.17029 0.13149 D14 -2.71874 -0.03026 0.00000 -0.24240 -0.24165 -2.96039 D15 -2.82653 0.00161 0.00000 -0.17119 -0.17007 -2.99660 D16 0.43613 -0.03010 0.00000 -0.24221 -0.24143 0.19470 D17 -0.44372 0.02851 0.00000 0.21260 0.21372 -0.23000 D18 -3.04817 0.01970 0.00000 0.00836 0.00738 -3.04079 D19 2.56897 0.05119 0.00000 0.28801 0.28960 2.85857 D20 -0.03548 0.04239 0.00000 0.08377 0.08326 0.04778 D21 -1.95271 0.01688 0.00000 0.07353 0.07364 -1.87908 D22 0.16363 0.00470 0.00000 0.02996 0.03018 0.19381 D23 1.31653 -0.00925 0.00000 -0.00115 -0.00137 1.31516 D24 -2.85032 -0.02142 0.00000 -0.04472 -0.04482 -2.89514 D25 0.31288 -0.03445 0.00000 -0.12125 -0.12315 0.18973 D26 -2.87689 -0.03358 0.00000 -0.09594 -0.09778 -2.97467 D27 2.95140 0.05730 0.00000 0.06868 0.06932 3.02072 D28 -0.23838 0.05816 0.00000 0.09399 0.09469 -0.14369 D29 0.68908 0.09411 0.00000 -0.02937 -0.02788 0.66120 D30 -1.25076 0.01417 0.00000 -0.08116 -0.08096 -1.33173 D31 2.17844 0.10472 0.00000 0.05279 0.04995 2.22839 D32 -1.92235 0.05790 0.00000 -0.23745 -0.23519 -2.15754 D33 2.42099 -0.02204 0.00000 -0.28924 -0.28827 2.13272 D34 -0.43299 0.06850 0.00000 -0.15529 -0.15736 -0.59034 D35 -0.02474 0.01900 0.00000 -0.01585 -0.01687 -0.04162 D36 -3.10680 0.00716 0.00000 -0.04247 -0.04262 3.13376 D37 -3.11745 0.01807 0.00000 -0.04169 -0.04269 3.12304 D38 0.08367 0.00623 0.00000 -0.06832 -0.06844 0.01523 Item Value Threshold Converged? Maximum Force 0.158221 0.000450 NO RMS Force 0.041869 0.000300 NO Maximum Displacement 0.786209 0.001800 NO RMS Displacement 0.185135 0.001200 NO Predicted change in Energy=-3.916339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.951787 -0.357851 -0.549130 2 8 0 1.389732 1.180426 -0.287942 3 8 0 3.294802 -0.502609 0.003228 4 6 0 -2.942615 -0.947742 -0.189517 5 6 0 -1.701933 -1.463915 0.165393 6 6 0 -0.591597 -0.617557 0.390391 7 6 0 -0.801849 0.771799 0.405760 8 6 0 -2.029274 1.279582 -0.075694 9 6 0 -3.100511 0.437877 -0.348600 10 1 0 -3.793844 -1.611230 -0.333264 11 1 0 -1.577847 -2.539506 0.286701 12 1 0 -2.135170 2.356239 -0.212436 13 1 0 -4.043700 0.840271 -0.712160 14 6 0 0.314466 1.743995 0.508455 15 6 0 0.741569 -1.253712 0.532385 16 1 0 0.715038 1.807869 1.553003 17 1 0 0.749830 2.658870 0.013437 18 1 0 1.088438 -1.216121 1.585570 19 1 0 0.732178 -2.322176 0.248811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.658439 0.000000 3 O 1.459364 2.558647 0.000000 4 C 4.942920 4.827838 6.256249 0.000000 5 C 3.883760 4.093464 5.090949 1.389851 0.000000 6 C 2.723775 2.760171 3.907327 2.443890 1.414140 7 C 3.125769 2.334786 4.309140 2.809636 2.422053 8 C 4.330609 3.427023 5.614999 2.410003 2.773454 9 C 5.118507 4.551631 6.473664 1.403631 2.415993 10 H 5.884711 5.887687 7.182698 1.088793 2.155562 11 H 4.232794 4.793186 5.288857 2.150137 1.089500 12 H 4.917607 3.716608 6.140367 3.401291 3.863162 13 H 6.116202 5.460572 7.494578 2.163917 3.400477 14 C 2.866541 1.451914 3.766282 4.282661 3.804503 15 C 1.853879 2.649165 2.713514 3.766692 2.479833 16 H 3.261726 2.058634 3.794113 4.899815 4.297881 17 H 3.295722 1.638933 4.058563 5.165558 4.799124 18 H 2.457426 3.056838 2.807302 4.412748 3.140777 19 H 2.445961 3.603984 3.152487 3.947822 2.582337 6 7 8 9 10 6 C 0.000000 7 C 1.405258 0.000000 8 C 2.425548 1.412874 0.000000 9 C 2.820408 2.442215 1.389422 0.000000 10 H 3.430079 3.895769 3.396592 2.163281 0.000000 11 H 2.162713 3.403099 3.862712 3.403957 2.481269 12 H 3.404332 2.161102 1.090460 2.151869 4.301931 13 H 3.906135 3.429873 2.157775 1.087980 2.493161 14 C 2.532156 1.483870 2.459681 3.755337 5.370683 15 C 1.483977 2.549679 3.803276 4.289428 4.631105 16 H 2.990259 2.165769 3.234655 4.477878 5.964751 17 H 3.560406 2.474401 3.103837 4.459710 6.244912 18 H 2.146917 2.986128 4.325328 4.901431 5.260676 19 H 2.162903 3.456956 4.550118 4.760703 4.618346 11 12 13 14 15 11 H 0.000000 12 H 4.952582 0.000000 13 H 4.301284 2.488045 0.000000 14 C 4.688113 2.625879 4.615217 0.000000 15 C 2.663328 4.675695 5.369586 3.028074 0.000000 16 H 5.075481 3.397229 5.358432 1.120544 3.227327 17 H 5.702268 2.909609 5.178003 1.127644 3.946856 18 H 3.247689 5.136753 5.987249 3.243685 1.109473 19 H 2.320534 5.506541 5.808058 4.095807 1.105494 16 17 18 19 16 H 0.000000 17 H 1.759454 0.000000 18 H 3.047130 4.195451 0.000000 19 H 4.331106 4.986635 1.771215 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 16 0 1.967318 -0.306652 -0.525474 2 8 0 1.371093 1.217767 -0.258865 3 8 0 3.306526 -0.428620 0.041438 4 6 0 -2.917895 -0.998455 -0.227874 5 6 0 -1.671151 -1.492231 0.137503 6 6 0 -0.580944 -0.625393 0.382113 7 6 0 -0.819590 0.759248 0.405885 8 6 0 -2.051448 1.245925 -0.085935 9 6 0 -3.102108 0.384918 -0.377953 10 1 0 -3.753726 -1.677872 -0.386773 11 1 0 -1.526611 -2.566030 0.251840 12 1 0 -2.177645 2.321283 -0.215482 13 1 0 -4.049025 0.771039 -0.749383 14 6 0 0.275447 1.753001 0.529258 15 6 0 0.763162 -1.235533 0.534742 16 1 0 0.662535 1.816557 1.578897 17 1 0 0.697794 2.680468 0.046549 18 1 0 1.096998 -1.199412 1.592182 19 1 0 0.778796 -2.301648 0.242728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3251345 0.7023011 0.5748986 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 340.8675428619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= -0.014635 -0.000332 -0.000018 Rot= 0.999927 0.004213 0.000682 -0.011315 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.327866303213E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 0.9990 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 16 -0.007107793 -0.001266721 0.003150961 2 8 0.025031289 -0.017781797 -0.017447058 3 8 -0.003891224 -0.002352446 0.004458869 4 6 -0.000564682 0.000583460 0.002998322 5 6 -0.000238602 -0.000625755 0.002303007 6 6 -0.002882710 -0.003933711 0.002580299 7 6 -0.011763532 0.020200365 -0.032136511 8 6 -0.003564299 0.001403365 0.009518704 9 6 0.000343394 -0.001003551 -0.001384348 10 1 0.000394471 -0.000301729 -0.001498626 11 1 0.000020449 -0.000209489 -0.001965389 12 1 -0.000422101 0.000035164 0.000544652 13 1 -0.000235155 0.000251778 0.000930859 14 6 0.053775992 -0.030391826 0.018245853 15 6 0.003938092 0.006277458 0.005171803 16 1 -0.007443514 0.000442405 0.000541204 17 1 -0.047179724 0.028514708 0.003908107 18 1 0.000521936 -0.001093798 -0.000999384 19 1 0.001267712 0.001252120 0.001078678 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775992 RMS 0.013532331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033015464 RMS 0.008120397 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05403 0.00774 0.01080 0.01195 0.01278 Eigenvalues --- 0.02401 0.02462 0.02571 0.02710 0.02790 Eigenvalues --- 0.03052 0.04547 0.05118 0.05444 0.06607 Eigenvalues --- 0.08043 0.08838 0.10942 0.11031 0.11094 Eigenvalues --- 0.11408 0.12290 0.14041 0.14945 0.15432 Eigenvalues --- 0.15632 0.16042 0.16847 0.18324 0.18621 Eigenvalues --- 0.22274 0.24321 0.26721 0.27375 0.27482 Eigenvalues --- 0.27696 0.28535 0.29130 0.29188 0.29999 Eigenvalues --- 0.36743 0.42742 0.45382 0.51520 0.52387 Eigenvalues --- 0.52971 0.64766 0.69832 0.79511 5.58153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D31 D29 D18 1 0.44968 0.44435 -0.26555 -0.23432 0.20964 D30 D20 D34 D15 D13 1 -0.18169 0.17510 -0.16773 -0.16450 -0.15838 RFO step: Lambda0=2.827161532D-04 Lambda=-4.61655665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.06278274 RMS(Int)= 0.01551110 Iteration 2 RMS(Cart)= 0.01918670 RMS(Int)= 0.00605417 Iteration 3 RMS(Cart)= 0.00189091 RMS(Int)= 0.00600380 Iteration 4 RMS(Cart)= 0.00006992 RMS(Int)= 0.00600361 Iteration 5 RMS(Cart)= 0.00000807 RMS(Int)= 0.00600361 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00600361 Iteration 1 RMS(Cart)= 0.00301501 RMS(Int)= 0.00042865 Iteration 2 RMS(Cart)= 0.00039336 RMS(Int)= 0.00045228 Iteration 3 RMS(Cart)= 0.00005124 RMS(Int)= 0.00045862 Iteration 4 RMS(Cart)= 0.00000667 RMS(Int)= 0.00045949 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00045961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13400 -0.00157 0.00000 0.01855 0.01856 3.15256 R2 2.75780 -0.00166 0.00000 0.00093 0.00093 2.75873 R3 2.74372 -0.00581 0.00000 0.00000 0.00000 2.74372 R4 3.09713 0.03302 0.00000 0.16212 0.17197 3.26910 R5 2.62644 0.00148 0.00000 0.00291 0.00290 2.62934 R6 2.65248 0.00261 0.00000 -0.00196 -0.00198 2.65050 R7 2.05752 0.00007 0.00000 0.00005 0.00005 2.05757 R8 2.67234 -0.00061 0.00000 -0.00469 -0.00467 2.66766 R9 2.05886 -0.00001 0.00000 -0.00042 -0.00042 2.05843 R10 2.65555 -0.00433 0.00000 0.00398 0.00401 2.65956 R11 2.80431 0.00289 0.00000 0.00354 0.00354 2.80785 R12 2.66995 -0.00121 0.00000 -0.00588 -0.00588 2.66406 R13 2.80411 -0.00415 0.00000 0.00935 0.00935 2.81346 R14 2.62563 0.00145 0.00000 0.00299 0.00298 2.62860 R15 2.06067 0.00001 0.00000 0.00043 0.00043 2.06110 R16 2.05598 -0.00001 0.00000 0.00036 0.00036 2.05634 R17 2.11752 -0.00213 0.00000 -0.02047 -0.02047 2.09705 R18 2.13094 -0.00628 0.00000 -0.04419 -0.04291 2.08802 R19 2.09660 -0.00082 0.00000 0.00379 0.00379 2.10039 R20 2.08908 -0.00150 0.00000 0.00061 0.00061 2.08969 A1 1.92227 0.00215 0.00000 0.01598 0.01598 1.93825 A2 2.34257 -0.02341 0.00000 -0.06472 -0.04400 2.29857 A3 3.07833 -0.03269 0.00000 -0.11830 -0.11015 2.96818 A4 2.08976 0.00126 0.00000 -0.00031 -0.00037 2.08939 A5 2.10052 -0.00079 0.00000 -0.00089 -0.00088 2.09965 A6 2.09284 -0.00047 0.00000 0.00114 0.00116 2.09399 A7 2.11677 -0.00309 0.00000 -0.00522 -0.00524 2.11154 A8 2.09064 0.00103 0.00000 -0.00042 -0.00042 2.09022 A9 2.07569 0.00205 0.00000 0.00557 0.00557 2.08126 A10 2.06688 0.00129 0.00000 0.01032 0.01020 2.07708 A11 2.05334 0.01255 0.00000 0.00614 0.00595 2.05929 A12 2.16180 -0.01378 0.00000 -0.01492 -0.01512 2.14668 A13 2.07326 0.00489 0.00000 -0.00330 -0.00353 2.06972 A14 2.13644 -0.02163 0.00000 -0.00588 -0.00615 2.13029 A15 2.02826 0.01808 0.00000 0.01960 0.01947 2.04773 A16 2.11649 -0.00438 0.00000 0.00134 0.00128 2.11777 A17 2.07367 0.00241 0.00000 0.00090 0.00092 2.07458 A18 2.09281 0.00199 0.00000 -0.00210 -0.00208 2.09073 A19 2.08177 0.00068 0.00000 0.00350 0.00343 2.08520 A20 2.09497 -0.00013 0.00000 0.00013 0.00017 2.09514 A21 2.10594 -0.00056 0.00000 -0.00362 -0.00359 2.10235 A22 1.83887 -0.01026 0.00000 0.04475 0.06025 1.89912 A23 1.84284 0.00278 0.00000 0.02010 0.01985 1.86269 A24 1.95066 0.00502 0.00000 0.02924 0.01723 1.96789 A25 2.48426 -0.02163 0.00000 -0.17530 -0.19942 2.28484 A26 1.79769 0.01102 0.00000 0.07675 0.08320 1.88089 A27 1.93604 0.00165 0.00000 -0.01139 -0.01145 1.92459 A28 1.96291 0.00202 0.00000 -0.00262 -0.00268 1.96023 A29 1.85345 -0.00167 0.00000 -0.01231 -0.01244 1.84101 D1 -1.98748 0.01753 0.00000 0.11225 0.10046 -1.88703 D2 -2.21391 -0.00174 0.00000 -0.11461 -0.10281 -2.31673 D3 -0.65426 -0.00584 0.00000 -0.10380 -0.08259 -0.73686 D4 1.41244 -0.00363 0.00000 -0.04041 -0.02113 1.39131 D5 0.01623 0.00004 0.00000 -0.01112 -0.01122 0.00501 D6 -3.13897 -0.00062 0.00000 -0.01705 -0.01712 3.12709 D7 -3.11309 0.00003 0.00000 -0.00491 -0.00494 -3.11803 D8 0.01489 -0.00063 0.00000 -0.01083 -0.01084 0.00405 D9 -0.06192 0.00123 0.00000 0.00905 0.00906 -0.05286 D10 3.04611 0.00095 0.00000 0.00919 0.00929 3.05540 D11 3.06745 0.00124 0.00000 0.00284 0.00278 3.07024 D12 -0.10770 0.00096 0.00000 0.00299 0.00302 -0.10469 D13 0.13149 -0.00258 0.00000 -0.00893 -0.00883 0.12266 D14 -2.96039 -0.00346 0.00000 -0.04124 -0.04141 -3.00180 D15 -2.99660 -0.00191 0.00000 -0.00301 -0.00291 -2.99951 D16 0.19470 -0.00279 0.00000 -0.03532 -0.03549 0.15920 D17 -0.23000 0.00295 0.00000 0.03102 0.03099 -0.19900 D18 -3.04079 -0.00534 0.00000 -0.00956 -0.00926 -3.05005 D19 2.85857 0.00473 0.00000 0.06620 0.06599 2.92456 D20 0.04778 -0.00356 0.00000 0.02561 0.02574 0.07351 D21 -1.87908 0.00062 0.00000 0.04362 0.04344 -1.83563 D22 0.19381 0.00097 0.00000 0.01849 0.01841 0.21222 D23 1.31516 -0.00084 0.00000 0.00858 0.00865 1.32381 D24 -2.89514 -0.00049 0.00000 -0.01655 -0.01638 -2.91152 D25 0.18973 -0.00239 0.00000 -0.03488 -0.03483 0.15490 D26 -2.97467 -0.00141 0.00000 -0.02796 -0.02792 -3.00260 D27 3.02072 -0.00191 0.00000 -0.00124 -0.00104 3.01968 D28 -0.14369 -0.00093 0.00000 0.00568 0.00587 -0.13782 D29 0.66120 -0.00312 0.00000 0.02638 0.03660 0.69779 D30 -1.33173 -0.00305 0.00000 -0.03647 -0.03341 -1.36514 D31 2.22839 0.01412 0.00000 0.20262 0.18945 2.41784 D32 -2.15754 -0.00912 0.00000 -0.00933 0.00082 -2.15672 D33 2.13272 -0.00905 0.00000 -0.07218 -0.06919 2.06353 D34 -0.59034 0.00813 0.00000 0.16691 0.15367 -0.43667 D35 -0.04162 0.00031 0.00000 0.01340 0.01354 -0.02807 D36 3.13376 0.00058 0.00000 0.01318 0.01323 -3.13619 D37 3.12304 -0.00069 0.00000 0.00638 0.00654 3.12957 D38 0.01523 -0.00042 0.00000 0.00615 0.00623 0.02145 Item Value Threshold Converged? Maximum Force 0.033932 0.000450 NO RMS Force 0.008140 0.000300 NO Maximum Displacement 0.362736 0.001800 NO RMS Displacement 0.065684 0.001200 NO Predicted change in Energy=-2.380085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.072338 -0.324002 -0.547923 2 8 0 1.453215 1.210403 -0.334891 3 8 0 3.375271 -0.457975 0.096748 4 6 0 -2.958040 -0.938101 -0.189094 5 6 0 -1.717839 -1.472246 0.146379 6 6 0 -0.600354 -0.636497 0.359816 7 6 0 -0.784782 0.758646 0.376435 8 6 0 -2.019755 1.281040 -0.058741 9 6 0 -3.103458 0.450370 -0.324158 10 1 0 -3.817678 -1.591377 -0.329746 11 1 0 -1.607178 -2.549398 0.264782 12 1 0 -2.123833 2.360721 -0.172992 13 1 0 -4.048724 0.868614 -0.664239 14 6 0 0.359167 1.705759 0.481035 15 6 0 0.727714 -1.279285 0.535361 16 1 0 0.748347 1.795986 1.516341 17 1 0 0.557878 2.660596 -0.038273 18 1 0 1.032676 -1.247577 1.603715 19 1 0 0.714535 -2.351167 0.263834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668261 0.000000 3 O 1.459857 2.581491 0.000000 4 C 5.080411 4.908818 6.357913 0.000000 5 C 4.020691 4.181364 5.193359 1.391385 0.000000 6 C 2.839881 2.847947 3.988316 2.439457 1.411667 7 C 3.192131 2.391380 4.343321 2.814573 2.429073 8 C 4.422746 3.484647 5.670507 2.412873 2.777374 9 C 5.238186 4.619636 6.555622 1.402583 2.416153 10 H 6.028775 5.969280 7.294176 1.088820 2.156435 11 H 4.376267 4.884845 5.406208 2.151072 1.089277 12 H 4.995614 3.760946 6.185301 3.402702 3.867617 13 H 6.237248 5.522374 7.579884 2.163232 3.401434 14 C 2.848445 1.451914 3.731797 4.294523 3.811254 15 C 1.973343 2.735367 2.806509 3.771740 2.483801 16 H 3.241680 2.065625 3.741165 4.911317 4.317430 17 H 3.385433 1.729934 4.204928 5.033393 4.721585 18 H 2.561920 3.158594 2.895199 4.385858 3.120838 19 H 2.571377 3.686313 3.269803 3.961023 2.588965 6 7 8 9 10 6 C 0.000000 7 C 1.407378 0.000000 8 C 2.422155 1.409762 0.000000 9 C 2.813295 2.441745 1.390997 0.000000 10 H 3.426144 3.901250 3.399522 2.163070 0.000000 11 H 2.163774 3.410565 3.866153 3.403574 2.481447 12 H 3.404142 2.159067 1.090687 2.152198 4.302645 13 H 3.899397 3.427595 2.157183 1.088168 2.493356 14 C 2.534075 1.488820 2.476088 3.770160 5.382797 15 C 1.485852 2.542846 3.802210 4.290496 4.637499 16 H 3.012227 2.173924 3.226211 4.475993 5.977528 17 H 3.517215 2.364770 2.923660 4.286282 6.108168 18 H 2.141843 2.972256 4.298255 4.869016 5.232819 19 H 2.162924 3.454210 4.557776 4.771940 4.633635 11 12 13 14 15 11 H 0.000000 12 H 4.956597 0.000000 13 H 4.301981 2.484534 0.000000 14 C 4.692509 2.649908 4.630546 0.000000 15 C 2.671726 4.677898 5.372789 3.008200 0.000000 16 H 5.098751 3.379673 5.350405 1.109712 3.228008 17 H 5.650076 2.701786 4.982350 1.104935 3.985043 18 H 3.233621 5.112735 5.953360 3.230514 1.111480 19 H 2.330160 5.518065 5.823825 4.078249 1.105817 16 17 18 19 16 H 0.000000 17 H 1.789038 0.000000 18 H 3.058064 4.265604 0.000000 19 H 4.332297 5.023304 1.764768 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 16 0 2.050798 -0.289637 -0.531577 2 8 0 1.413693 1.232632 -0.286852 3 8 0 3.348458 -0.426515 0.123042 4 6 0 -2.976325 -0.963289 -0.240354 5 6 0 -1.734117 -1.493099 0.094569 6 6 0 -0.627564 -0.651703 0.340325 7 6 0 -0.826589 0.740654 0.389752 8 6 0 -2.062438 1.261263 -0.045075 9 6 0 -3.134740 0.426584 -0.342315 10 1 0 -3.827684 -1.621495 -0.406133 11 1 0 -1.613511 -2.571703 0.187264 12 1 0 -2.176531 2.342356 -0.133489 13 1 0 -4.080796 0.843630 -0.681668 14 6 0 0.306373 1.696363 0.529757 15 6 0 0.705245 -1.285232 0.513584 16 1 0 0.684101 1.764608 1.570970 17 1 0 0.500431 2.665841 0.036467 18 1 0 0.999035 -1.277161 1.585503 19 1 0 0.705915 -2.350070 0.215338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3356110 0.6772959 0.5577484 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 338.9685459907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008273 0.002499 0.003420 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.495016680034E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.028860852 -0.011891748 0.024494153 2 8 0.016524242 -0.016325072 -0.010519119 3 8 -0.009044084 -0.002237548 0.001991827 4 6 0.000075512 0.000341796 0.003293009 5 6 -0.001436884 -0.000158449 0.001331178 6 6 0.006604151 -0.002413204 0.002870399 7 6 -0.004805211 0.010451552 -0.027509492 8 6 -0.002349067 0.002605428 0.007408254 9 6 0.000441281 -0.000374827 -0.001466225 10 1 0.000368298 -0.000209314 -0.001489808 11 1 0.000266044 -0.000118696 -0.002172120 12 1 -0.000593721 -0.000034569 0.000446593 13 1 -0.000230518 0.000175281 0.001169076 14 6 0.038220379 -0.023263526 0.007131692 15 6 0.016103516 0.016218942 -0.004999930 16 1 -0.003988945 -0.000123099 0.001692175 17 1 -0.034666391 0.019870736 0.004394455 18 1 0.002874743 0.001308281 -0.006184349 19 1 0.004497508 0.006178036 -0.001881766 ------------------------------------------------------------------- Cartesian Forces: Max 0.038220379 RMS 0.011623388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099724286 RMS 0.026311845 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05372 0.00832 0.00970 0.01216 0.01676 Eigenvalues --- 0.02355 0.02524 0.02694 0.02755 0.03019 Eigenvalues --- 0.03839 0.04687 0.05115 0.05404 0.06556 Eigenvalues --- 0.08409 0.08812 0.10943 0.10959 0.11058 Eigenvalues --- 0.11109 0.11629 0.13935 0.14969 0.15457 Eigenvalues --- 0.15703 0.15811 0.16843 0.18306 0.18696 Eigenvalues --- 0.22225 0.24309 0.26522 0.27303 0.27479 Eigenvalues --- 0.27719 0.28549 0.29131 0.29192 0.30040 Eigenvalues --- 0.36780 0.42741 0.45361 0.51569 0.52403 Eigenvalues --- 0.52990 0.64107 0.69420 0.82573 5.67394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D29 D18 D31 1 0.49108 0.37566 -0.22942 0.21229 -0.20742 D30 D20 D15 D13 D16 1 -0.20346 0.19093 -0.16989 -0.16291 -0.15082 RFO step: Lambda0=3.423150968D-03 Lambda=-3.44988064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.07709550 RMS(Int)= 0.00971654 Iteration 2 RMS(Cart)= 0.01367982 RMS(Int)= 0.00330499 Iteration 3 RMS(Cart)= 0.00074374 RMS(Int)= 0.00329479 Iteration 4 RMS(Cart)= 0.00001043 RMS(Int)= 0.00329478 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00329478 Iteration 1 RMS(Cart)= 0.00048334 RMS(Int)= 0.00007533 Iteration 2 RMS(Cart)= 0.00007130 RMS(Int)= 0.00007992 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00008132 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00008154 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15256 -0.00445 0.00000 -0.02411 -0.02411 3.12844 R2 2.75873 -0.00699 0.00000 0.00494 0.00494 2.76367 R3 2.74372 -0.08231 0.00000 0.00000 0.00000 2.74372 R4 3.26910 0.06121 0.00000 0.18808 0.18602 3.45513 R5 2.62934 0.00627 0.00000 0.00165 0.00148 2.63082 R6 2.65050 0.01035 0.00000 -0.00058 -0.00074 2.64976 R7 2.05757 0.00003 0.00000 0.00041 0.00041 2.05798 R8 2.66766 -0.00263 0.00000 -0.00338 -0.00339 2.66427 R9 2.05843 -0.00009 0.00000 -0.00123 -0.00123 2.05721 R10 2.65956 -0.02730 0.00000 0.00280 0.00300 2.66256 R11 2.80785 0.00918 0.00000 -0.01520 -0.01520 2.79265 R12 2.66406 -0.00603 0.00000 -0.00538 -0.00523 2.65883 R13 2.81346 -0.03632 0.00000 0.03110 0.03110 2.84457 R14 2.62860 0.00319 0.00000 0.00279 0.00278 2.63138 R15 2.06110 -0.00002 0.00000 -0.00105 -0.00105 2.06005 R16 2.05634 -0.00010 0.00000 -0.00001 -0.00001 2.05633 R17 2.09705 0.00017 0.00000 -0.01263 -0.01263 2.08442 R18 2.08802 0.00189 0.00000 -0.04736 -0.04103 2.04700 R19 2.10039 -0.00512 0.00000 -0.01005 -0.01005 2.09034 R20 2.08969 -0.00558 0.00000 -0.00176 -0.00176 2.08793 A1 1.93825 0.00283 0.00000 -0.01801 -0.01801 1.92024 A2 2.29857 -0.05669 0.00000 -0.04215 -0.02672 2.27184 A3 2.96818 -0.07316 0.00000 -0.12645 -0.12320 2.84498 A4 2.08939 0.00382 0.00000 0.00414 0.00391 2.09330 A5 2.09965 -0.00201 0.00000 -0.00275 -0.00264 2.09701 A6 2.09399 -0.00176 0.00000 -0.00132 -0.00121 2.09279 A7 2.11154 -0.01075 0.00000 -0.00740 -0.00750 2.10404 A8 2.09022 0.00516 0.00000 0.00349 0.00352 2.09375 A9 2.08126 0.00559 0.00000 0.00406 0.00410 2.08536 A10 2.07708 0.00158 0.00000 0.00525 0.00562 2.08270 A11 2.05929 0.04564 0.00000 0.02185 0.02165 2.08093 A12 2.14668 -0.04734 0.00000 -0.02697 -0.02717 2.11951 A13 2.06972 0.02217 0.00000 0.00782 0.00653 2.07625 A14 2.13029 -0.09972 0.00000 -0.01130 -0.01357 2.11672 A15 2.04773 0.07604 0.00000 0.03091 0.02912 2.07684 A16 2.11777 -0.01769 0.00000 -0.00677 -0.00654 2.11122 A17 2.07458 0.00924 0.00000 0.00769 0.00757 2.08216 A18 2.09073 0.00846 0.00000 -0.00099 -0.00112 2.08961 A19 2.08520 0.00037 0.00000 0.00411 0.00401 2.08921 A20 2.09514 -0.00013 0.00000 -0.00025 -0.00023 2.09492 A21 2.10235 -0.00031 0.00000 -0.00354 -0.00352 2.09883 A22 1.89912 -0.09865 0.00000 -0.03922 -0.03782 1.86129 A23 1.86269 0.02090 0.00000 0.08201 0.08367 1.94635 A24 1.96789 0.00986 0.00000 -0.03238 -0.03678 1.93111 A25 2.28484 -0.01415 0.00000 -0.11601 -0.12980 2.15504 A26 1.88089 0.01657 0.00000 0.06272 0.06282 1.94371 A27 1.92459 0.00652 0.00000 0.03022 0.02993 1.95452 A28 1.96023 0.00704 0.00000 0.02062 0.02034 1.98057 A29 1.84101 -0.00058 0.00000 -0.00844 -0.00896 1.83205 D1 -1.88703 0.00205 0.00000 -0.05165 -0.06205 -1.94908 D2 -2.31673 0.01441 0.00000 -0.20610 -0.19570 -2.51243 D3 -0.73686 0.04051 0.00000 0.04244 0.05347 -0.68339 D4 1.39131 0.00875 0.00000 0.02970 0.03527 1.42658 D5 0.00501 0.00404 0.00000 -0.01419 -0.01430 -0.00929 D6 3.12709 0.00412 0.00000 -0.00487 -0.00472 3.12237 D7 -3.11803 0.00080 0.00000 -0.01831 -0.01846 -3.13648 D8 0.00405 0.00088 0.00000 -0.00899 -0.00887 -0.00482 D9 -0.05286 0.00033 0.00000 0.00510 0.00493 -0.04793 D10 3.05540 -0.00230 0.00000 0.01572 0.01579 3.07120 D11 3.07024 0.00355 0.00000 0.00919 0.00906 3.07929 D12 -0.10469 0.00092 0.00000 0.01981 0.01992 -0.08476 D13 0.12266 -0.00337 0.00000 -0.01044 -0.01003 0.11263 D14 -3.00180 0.00473 0.00000 -0.01814 -0.01771 -3.01951 D15 -2.99951 -0.00345 0.00000 -0.01970 -0.01957 -3.01908 D16 0.15920 0.00466 0.00000 -0.02740 -0.02725 0.13196 D17 -0.19900 -0.00463 0.00000 0.04190 0.04193 -0.15707 D18 -3.05005 -0.01183 0.00000 -0.07310 -0.07184 -3.12189 D19 2.92456 -0.01217 0.00000 0.05053 0.05029 2.97485 D20 0.07351 -0.01937 0.00000 -0.06447 -0.06348 0.01004 D21 -1.83563 -0.00751 0.00000 -0.01634 -0.01664 -1.85228 D22 0.21222 0.00045 0.00000 0.00579 0.00589 0.21811 D23 1.32381 0.00038 0.00000 -0.02474 -0.02484 1.29897 D24 -2.91152 0.00833 0.00000 -0.00261 -0.00231 -2.91383 D25 0.15490 0.00709 0.00000 -0.05296 -0.05304 0.10187 D26 -3.00260 0.00725 0.00000 -0.05808 -0.05844 -3.06103 D27 3.01968 -0.01498 0.00000 0.04976 0.05109 3.07077 D28 -0.13782 -0.01481 0.00000 0.04464 0.04569 -0.09213 D29 0.69779 -0.02920 0.00000 0.11285 0.11519 0.81298 D30 -1.36514 0.00372 0.00000 0.05638 0.05844 -1.30670 D31 2.41784 -0.02760 0.00000 0.19415 0.18997 2.60781 D32 -2.15672 -0.02828 0.00000 0.00276 0.00495 -2.15178 D33 2.06353 0.00464 0.00000 -0.05371 -0.05180 2.01173 D34 -0.43667 -0.02667 0.00000 0.08406 0.07972 -0.35695 D35 -0.02807 -0.00430 0.00000 0.02891 0.02910 0.00103 D36 -3.13619 -0.00166 0.00000 0.01818 0.01815 -3.11805 D37 3.12957 -0.00447 0.00000 0.03399 0.03445 -3.11917 D38 0.02145 -0.00183 0.00000 0.02326 0.02349 0.04494 Item Value Threshold Converged? Maximum Force 0.099724 0.000450 NO RMS Force 0.024694 0.000300 NO Maximum Displacement 0.299641 0.001800 NO RMS Displacement 0.079933 0.001200 NO Predicted change in Energy=-1.825685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.954071 -0.337671 -0.650285 2 8 0 1.472427 1.212581 -0.325603 3 8 0 3.269516 -0.586933 -0.061815 4 6 0 -2.933395 -0.936672 -0.206051 5 6 0 -1.700478 -1.472525 0.155762 6 6 0 -0.586847 -0.632881 0.362070 7 6 0 -0.761671 0.764904 0.333426 8 6 0 -1.997860 1.288381 -0.087810 9 6 0 -3.076587 0.450004 -0.356948 10 1 0 -3.790454 -1.590907 -0.359111 11 1 0 -1.593282 -2.547446 0.290532 12 1 0 -2.114898 2.367871 -0.184720 13 1 0 -4.020852 0.865494 -0.703118 14 6 0 0.400950 1.702010 0.523192 15 6 0 0.741199 -1.239051 0.591778 16 1 0 0.706294 1.733316 1.582653 17 1 0 0.458588 2.682669 0.066725 18 1 0 1.055677 -1.158934 1.649262 19 1 0 0.777101 -2.319701 0.364451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.655501 0.000000 3 O 1.462472 2.556827 0.000000 4 C 4.944034 4.903555 6.214438 0.000000 5 C 3.910669 4.184355 5.052965 1.392168 0.000000 6 C 2.751051 2.849427 3.879862 2.433380 1.409872 7 C 3.091702 2.371904 4.270147 2.811189 2.432901 8 C 4.310241 3.479250 5.591308 2.416623 2.787537 9 C 5.100393 4.612595 6.437031 1.402192 2.419228 10 H 5.886846 5.963102 7.137194 1.089037 2.155716 11 H 4.283919 4.890399 5.254957 2.153390 1.088628 12 H 4.908484 3.771398 6.143117 3.404467 3.877668 13 H 6.095089 5.517164 7.461252 2.162739 3.404136 14 C 2.819491 1.451914 3.716203 4.314197 3.824745 15 C 1.956084 2.717864 2.691622 3.772348 2.491266 16 H 3.291193 2.121218 3.828569 4.855475 4.255113 17 H 3.445727 1.828374 4.313715 4.967855 4.683495 18 H 2.601827 3.114138 2.855880 4.405030 3.150440 19 H 2.518609 3.665606 3.065342 4.000753 2.626720 6 7 8 9 10 6 C 0.000000 7 C 1.408966 0.000000 8 C 2.425818 1.406993 0.000000 9 C 2.808635 2.436106 1.392467 0.000000 10 H 3.420675 3.899100 3.402543 2.162158 0.000000 11 H 2.164161 3.415419 3.875615 3.406483 2.482855 12 H 3.411514 2.160833 1.090133 2.152377 4.302304 13 H 3.895143 3.421520 2.156371 1.088164 2.491050 14 C 2.540358 1.505280 2.509721 3.799399 5.402743 15 C 1.477808 2.518175 3.788429 4.281178 4.643692 16 H 2.959886 2.157154 3.209496 4.440624 5.919599 17 H 3.488987 2.288664 2.828790 4.202589 6.041452 18 H 2.152088 2.955560 4.281455 4.867152 5.263569 19 H 2.169268 3.447256 4.574188 4.800270 4.681586 11 12 13 14 15 11 H 0.000000 12 H 4.965712 0.000000 13 H 4.304486 2.481639 0.000000 14 C 4.699891 2.697036 4.664325 0.000000 15 C 2.693038 4.665847 5.364979 2.961472 0.000000 16 H 5.028177 3.389010 5.322009 1.103029 3.133373 17 H 5.622666 2.604832 4.894912 1.083225 3.966792 18 H 3.284982 5.084721 5.950055 3.143517 1.106160 19 H 2.382446 5.535212 5.857092 4.042381 1.104884 16 17 18 19 16 H 0.000000 17 H 1.805732 0.000000 18 H 2.914038 4.197482 0.000000 19 H 4.232727 5.021334 1.753774 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 16 0 1.960462 -0.277613 -0.577983 2 8 0 1.438258 1.256974 -0.241787 3 8 0 3.267560 -0.507578 0.036374 4 6 0 -2.921575 -0.987259 -0.253022 5 6 0 -1.685711 -1.502076 0.128733 6 6 0 -0.595390 -0.642074 0.372318 7 6 0 -0.799751 0.751939 0.360031 8 6 0 -2.037292 1.255206 -0.081379 9 6 0 -3.091355 0.398157 -0.386964 10 1 0 -3.760648 -1.657244 -0.434890 11 1 0 -1.558300 -2.576370 0.250267 12 1 0 -2.175483 2.333289 -0.165222 13 1 0 -4.036448 0.798572 -0.748308 14 6 0 0.337797 1.710662 0.589602 15 6 0 0.740021 -1.223176 0.623143 16 1 0 0.618717 1.732572 1.656034 17 1 0 0.384345 2.699065 0.148842 18 1 0 1.029059 -1.152248 1.688514 19 1 0 0.804363 -2.299282 0.381017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2774232 0.7014529 0.5767303 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 340.2479865033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003174 -0.002085 -0.000728 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617146068450E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-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 16 -0.016353332 -0.016390345 0.038938768 2 8 0.008399445 0.003959547 -0.004166541 3 8 -0.002985378 0.000059921 -0.003760412 4 6 -0.000711738 0.000677163 0.002044966 5 6 -0.000246495 0.000979786 -0.000344966 6 6 -0.000004098 -0.000229549 0.005255943 7 6 -0.004055923 0.009380971 -0.015065727 8 6 0.000143728 0.001939655 0.005785577 9 6 0.000268979 -0.000960273 -0.001149688 10 1 0.000199402 -0.000118827 -0.000981015 11 1 0.000266938 -0.000207542 -0.001612418 12 1 -0.000033122 0.000004482 -0.000261730 13 1 -0.000396384 0.000114865 0.001151094 14 6 0.015286478 -0.033281505 -0.003142884 15 6 0.010227213 0.008950296 -0.017962716 16 1 0.003909164 -0.000401043 -0.000290534 17 1 -0.020264730 0.018130737 0.001653216 18 1 0.004785687 0.003843272 -0.006125973 19 1 0.001564167 0.003548389 0.000035040 ------------------------------------------------------------------- Cartesian Forces: Max 0.038938768 RMS 0.009638799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066529521 RMS 0.018291985 Search for a saddle point. Step number 15 out of a maximum of 97 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 --- -0.06360 0.00755 0.00991 0.01221 0.01608 Eigenvalues --- 0.02208 0.02506 0.02599 0.02723 0.02972 Eigenvalues --- 0.03530 0.04949 0.05287 0.06333 0.07561 Eigenvalues --- 0.08095 0.08862 0.09951 0.10946 0.11037 Eigenvalues --- 0.11110 0.11981 0.13701 0.15011 0.15513 Eigenvalues --- 0.15707 0.15758 0.16914 0.18290 0.18710 Eigenvalues --- 0.22197 0.24279 0.26478 0.27267 0.27483 Eigenvalues --- 0.27738 0.28571 0.29134 0.29196 0.30067 Eigenvalues --- 0.36782 0.42847 0.45360 0.51623 0.52416 Eigenvalues --- 0.53006 0.64609 0.69758 0.85949 5.76794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D31 D29 D30 1 0.54630 0.27948 -0.24086 -0.24077 -0.23604 D18 D20 A25 D15 D13 1 0.22329 0.21605 -0.20055 -0.14212 -0.13944 RFO step: Lambda0=1.200221749D-04 Lambda=-1.57187003D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05872990 RMS(Int)= 0.00307298 Iteration 2 RMS(Cart)= 0.00642052 RMS(Int)= 0.00151652 Iteration 3 RMS(Cart)= 0.00003077 RMS(Int)= 0.00151646 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00151646 Iteration 1 RMS(Cart)= 0.00034484 RMS(Int)= 0.00005693 Iteration 2 RMS(Cart)= 0.00005344 RMS(Int)= 0.00006054 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00006170 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00006190 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12844 0.00277 0.00000 -0.01021 -0.01021 3.11824 R2 2.76367 -0.00421 0.00000 -0.00719 -0.00719 2.75648 R3 2.74372 -0.06653 0.00000 0.00000 0.00000 2.74372 R4 3.45513 0.03461 0.00000 0.20917 0.20780 3.66292 R5 2.63082 0.00373 0.00000 0.00126 0.00088 2.63170 R6 2.64976 0.00537 0.00000 -0.01023 -0.01033 2.63943 R7 2.05798 0.00005 0.00000 0.00130 0.00130 2.05928 R8 2.66427 -0.00229 0.00000 -0.00698 -0.00726 2.65701 R9 2.05721 0.00003 0.00000 0.00205 0.00205 2.05926 R10 2.66256 -0.02066 0.00000 0.00851 0.00860 2.67116 R11 2.79265 0.00446 0.00000 -0.01463 -0.01463 2.77802 R12 2.65883 -0.00470 0.00000 -0.00517 -0.00479 2.65404 R13 2.84457 -0.02297 0.00000 -0.01573 -0.01573 2.82884 R14 2.63138 0.00243 0.00000 0.00182 0.00210 2.63349 R15 2.06005 0.00003 0.00000 0.00426 0.00426 2.06431 R16 2.05633 0.00002 0.00000 0.00236 0.00236 2.05869 R17 2.08442 0.00079 0.00000 0.00893 0.00893 2.09336 R18 2.04700 0.01587 0.00000 0.01396 0.01427 2.06127 R19 2.09034 -0.00422 0.00000 0.00725 0.00725 2.09759 R20 2.08793 -0.00343 0.00000 -0.00925 -0.00925 2.07868 A1 1.92024 0.00369 0.00000 0.01073 0.01073 1.93097 A2 2.27184 -0.04217 0.00000 -0.02325 -0.02411 2.24774 A3 2.84498 -0.04242 0.00000 -0.04572 -0.04897 2.79601 A4 2.09330 0.00130 0.00000 -0.00965 -0.01081 2.08250 A5 2.09701 -0.00065 0.00000 0.00149 0.00174 2.09875 A6 2.09279 -0.00060 0.00000 0.00865 0.00890 2.10169 A7 2.10404 -0.00702 0.00000 0.00325 0.00207 2.10610 A8 2.09375 0.00342 0.00000 -0.00170 -0.00119 2.09256 A9 2.08536 0.00363 0.00000 -0.00138 -0.00088 2.08448 A10 2.08270 0.00289 0.00000 0.02603 0.02513 2.10782 A11 2.08093 0.02918 0.00000 -0.01135 -0.01126 2.06967 A12 2.11951 -0.03216 0.00000 -0.01503 -0.01498 2.10453 A13 2.07625 0.01206 0.00000 -0.02773 -0.03294 2.04331 A14 2.11672 -0.05658 0.00000 0.02563 0.02032 2.13704 A15 2.07684 0.04383 0.00000 0.03123 0.02591 2.10275 A16 2.11122 -0.01005 0.00000 0.02326 0.02345 2.13468 A17 2.08216 0.00510 0.00000 -0.00791 -0.00800 2.07416 A18 2.08961 0.00489 0.00000 -0.01547 -0.01559 2.07402 A19 2.08921 0.00010 0.00000 0.00292 0.00259 2.09180 A20 2.09492 -0.00007 0.00000 0.00215 0.00226 2.09717 A21 2.09883 -0.00004 0.00000 -0.00474 -0.00464 2.09419 A22 1.86129 -0.04934 0.00000 -0.03016 -0.03151 1.82979 A23 1.94635 -0.01079 0.00000 -0.04909 -0.05047 1.89588 A24 1.93111 0.01784 0.00000 0.00401 0.00323 1.93434 A25 2.15504 -0.01550 0.00000 -0.02207 -0.02006 2.13498 A26 1.94371 0.00617 0.00000 -0.01644 -0.01923 1.92447 A27 1.95452 0.00756 0.00000 0.02059 0.02016 1.97468 A28 1.98057 0.00301 0.00000 0.03248 0.03207 2.01265 A29 1.83205 0.00000 0.00000 -0.00206 -0.00277 1.82928 D1 -1.94908 -0.03298 0.00000 -0.10818 -0.10479 -2.05386 D2 -2.51243 0.02807 0.00000 0.04360 0.04021 -2.47222 D3 -0.68339 0.00251 0.00000 0.00687 0.00324 -0.68015 D4 1.42658 -0.01346 0.00000 -0.03616 -0.03814 1.38844 D5 -0.00929 0.00373 0.00000 0.01127 0.01067 0.00137 D6 3.12237 0.00677 0.00000 0.03216 0.03143 -3.12938 D7 -3.13648 -0.00041 0.00000 -0.02792 -0.02796 3.11874 D8 -0.00482 0.00263 0.00000 -0.00703 -0.00720 -0.01201 D9 -0.04793 -0.00185 0.00000 0.03281 0.03293 -0.01500 D10 3.07120 -0.00237 0.00000 0.04917 0.04968 3.12087 D11 3.07929 0.00228 0.00000 0.07185 0.07156 -3.13233 D12 -0.08476 0.00175 0.00000 0.08821 0.08831 0.00354 D13 0.11263 0.00031 0.00000 -0.10127 -0.10215 0.01048 D14 -3.01951 0.01228 0.00000 -0.05985 -0.06013 -3.07964 D15 -3.01908 -0.00271 0.00000 -0.12206 -0.12281 3.14129 D16 0.13196 0.00925 0.00000 -0.08064 -0.08079 0.05116 D17 -0.15707 -0.00721 0.00000 0.15029 0.14877 -0.00830 D18 -3.12189 -0.00729 0.00000 -0.04350 -0.04182 3.11947 D19 2.97485 -0.01910 0.00000 0.10795 0.10594 3.08080 D20 0.01004 -0.01918 0.00000 -0.08585 -0.08465 -0.07462 D21 -1.85228 -0.01246 0.00000 -0.08972 -0.08978 -1.94206 D22 0.21811 -0.00495 0.00000 -0.05501 -0.05456 0.16355 D23 1.29897 -0.00044 0.00000 -0.04761 -0.04807 1.25090 D24 -2.91383 0.00707 0.00000 -0.01291 -0.01284 -2.92667 D25 0.10187 0.00808 0.00000 -0.10909 -0.10745 -0.00558 D26 -3.06103 0.00509 0.00000 -0.11583 -0.11408 3.10807 D27 3.07077 -0.00207 0.00000 0.07983 0.07877 -3.13364 D28 -0.09213 -0.00507 0.00000 0.07309 0.07213 -0.01999 D29 0.81298 -0.04182 0.00000 0.03654 0.03688 0.84986 D30 -1.30670 -0.00825 0.00000 0.11275 0.11416 -1.19253 D31 2.60781 -0.02371 0.00000 0.16238 0.16527 2.77308 D32 -2.15178 -0.03875 0.00000 -0.15148 -0.15423 -2.30601 D33 2.01173 -0.00518 0.00000 -0.07527 -0.07695 1.93478 D34 -0.35695 -0.02064 0.00000 -0.02564 -0.02584 -0.38279 D35 0.00103 -0.00343 0.00000 0.01569 0.01638 0.01741 D36 -3.11805 -0.00290 0.00000 -0.00080 -0.00043 -3.11847 D37 -3.11917 -0.00042 0.00000 0.02237 0.02292 -3.09624 D38 0.04494 0.00011 0.00000 0.00588 0.00612 0.05106 Item Value Threshold Converged? Maximum Force 0.056583 0.000450 NO RMS Force 0.016677 0.000300 NO Maximum Displacement 0.210891 0.001800 NO RMS Displacement 0.060322 0.001200 NO Predicted change in Energy=-9.986441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.935581 -0.392405 -0.557480 2 8 0 1.510964 1.183395 -0.313792 3 8 0 3.270222 -0.652739 -0.029585 4 6 0 -2.940965 -0.940981 -0.205797 5 6 0 -1.692870 -1.467754 0.117005 6 6 0 -0.590052 -0.621526 0.328212 7 6 0 -0.726273 0.781986 0.230120 8 6 0 -1.998859 1.279537 -0.094639 9 6 0 -3.090259 0.442986 -0.320675 10 1 0 -3.786039 -1.604161 -0.388936 11 1 0 -1.563135 -2.546694 0.197825 12 1 0 -2.144280 2.360943 -0.146809 13 1 0 -4.055770 0.868723 -0.591519 14 6 0 0.415530 1.718679 0.474593 15 6 0 0.723007 -1.229112 0.588611 16 1 0 0.710654 1.709779 1.542276 17 1 0 0.426201 2.738660 0.088177 18 1 0 1.080468 -1.067062 1.626906 19 1 0 0.775374 -2.317743 0.439899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.650099 0.000000 3 O 1.458668 2.558740 0.000000 4 C 4.919890 4.933995 6.220369 0.000000 5 C 3.844081 4.180757 5.031702 1.392636 0.000000 6 C 2.686219 2.843269 3.876946 2.431874 1.406029 7 C 3.014129 2.337135 4.254158 2.839630 2.451211 8 C 4.299934 3.517972 5.612588 2.414668 2.772370 9 C 5.100297 4.660419 6.460733 1.396728 2.407320 10 H 5.850957 5.986181 7.129177 1.089724 2.157763 11 H 4.177615 4.860596 5.196165 2.153983 1.089713 12 H 4.939113 3.843867 6.197810 3.397188 3.864232 13 H 6.122735 5.582533 7.503384 2.160231 3.397709 14 C 2.798643 1.451914 3.745275 4.336217 3.837522 15 C 1.866532 2.693585 2.683781 3.760159 2.473019 16 H 3.213814 2.088675 3.821470 4.839071 4.231435 17 H 3.535346 1.938335 4.427631 4.996397 4.710118 18 H 2.440886 3.002697 2.776806 4.421156 3.183042 19 H 2.459222 3.656105 3.035939 4.015417 2.630393 6 7 8 9 10 6 C 0.000000 7 C 1.413515 0.000000 8 C 2.403661 1.404458 0.000000 9 C 2.793793 2.450863 1.393580 0.000000 10 H 3.419680 3.929262 3.405340 2.163234 0.000000 11 H 2.161056 3.432417 3.862051 3.396930 2.484745 12 H 3.396526 2.155440 1.092386 2.145616 4.298377 13 H 3.883034 3.430476 2.155584 1.089412 2.495787 14 C 2.551310 1.496955 2.519155 3.814499 5.425876 15 C 1.470065 2.504685 3.764135 4.261891 4.629013 16 H 2.932707 2.155762 3.194692 4.418404 5.910332 17 H 3.518698 2.275284 2.836084 4.219333 6.068830 18 H 2.162347 2.938418 4.237039 4.844407 5.294807 19 H 2.180369 3.450691 4.574114 4.810740 4.690699 11 12 13 14 15 11 H 0.000000 12 H 4.953928 0.000000 13 H 4.301321 2.465417 0.000000 14 C 4.710108 2.711322 4.674563 0.000000 15 C 2.667430 4.653028 5.350732 2.965976 0.000000 16 H 5.009514 3.380483 5.289541 1.107756 3.089776 17 H 5.648402 2.608689 4.903744 1.090776 4.010205 18 H 3.349660 5.029541 5.920271 3.087122 1.109997 19 H 2.362127 5.546053 5.878549 4.052578 1.099988 16 17 18 19 16 H 0.000000 17 H 1.803860 0.000000 18 H 2.802637 4.156835 0.000000 19 H 4.176165 5.080634 1.751077 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 16 0 1.937684 -0.299081 -0.516370 2 8 0 1.459202 1.258955 -0.258678 3 8 0 3.274655 -0.522102 0.022596 4 6 0 -2.921625 -1.010715 -0.223085 5 6 0 -1.660319 -1.500353 0.106756 6 6 0 -0.588035 -0.621210 0.339636 7 6 0 -0.769144 0.778195 0.256632 8 6 0 -2.053949 1.237853 -0.075771 9 6 0 -3.114987 0.368933 -0.323242 10 1 0 -3.742600 -1.698851 -0.423002 11 1 0 -1.496147 -2.575384 0.176243 12 1 0 -2.234172 2.314490 -0.116749 13 1 0 -4.091098 0.766188 -0.599314 14 6 0 0.338797 1.748617 0.524252 15 6 0 0.741483 -1.188736 0.606822 16 1 0 0.623094 1.736418 1.594837 17 1 0 0.320012 2.773010 0.150008 18 1 0 1.082782 -1.027699 1.650698 19 1 0 0.831003 -2.273196 0.445868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3224885 0.7065787 0.5757652 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 340.9222994870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007063 -0.001218 -0.001402 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.695164376748E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 16 -0.001942839 -0.009688050 0.001454300 2 8 0.004528589 0.017753980 -0.001640521 3 8 -0.002739156 -0.000597008 0.003326581 4 6 -0.000003029 -0.001584701 -0.001594402 5 6 -0.000280881 -0.000366454 -0.000741213 6 6 0.000200378 0.000848829 -0.001376536 7 6 -0.021104213 0.001559115 0.001896066 8 6 0.001394254 0.008714086 0.002221639 9 6 -0.001284154 0.001343631 -0.000417724 10 1 0.000014079 0.000379404 0.000896028 11 1 -0.000378629 0.000268726 0.000351979 12 1 0.000454830 -0.000124649 -0.001599246 13 1 0.000178977 -0.000017960 0.000605934 14 6 0.018781342 -0.032024324 -0.002095942 15 6 0.016680677 0.007159999 0.000858244 16 1 0.000729671 0.001554187 0.000003344 17 1 -0.011681607 0.005857725 -0.001552448 18 1 -0.002586989 -0.000804613 0.000135437 19 1 -0.000961299 -0.000231924 -0.000731520 ------------------------------------------------------------------- Cartesian Forces: Max 0.032024324 RMS 0.007139967 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 0.023536822 RMS 0.005603765 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06553 -0.00136 0.00898 0.01187 0.01327 Eigenvalues --- 0.02258 0.02487 0.02598 0.02720 0.02976 Eigenvalues --- 0.03603 0.04878 0.05248 0.06256 0.07503 Eigenvalues --- 0.08033 0.08877 0.10046 0.10946 0.11039 Eigenvalues --- 0.11115 0.12860 0.14238 0.15020 0.15554 Eigenvalues --- 0.15707 0.15822 0.17238 0.18303 0.20429 Eigenvalues --- 0.22420 0.24286 0.26506 0.27263 0.27506 Eigenvalues --- 0.27752 0.28616 0.29141 0.29202 0.30064 Eigenvalues --- 0.36888 0.43104 0.45364 0.51681 0.52423 Eigenvalues --- 0.53032 0.65358 0.70162 0.85712 5.87235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D29 D31 D18 1 0.52722 0.27823 -0.24244 -0.22435 0.21612 D30 A25 D20 D15 D13 1 -0.21503 -0.21465 0.19685 -0.16381 -0.15835 RFO step: Lambda0=3.940910345D-04 Lambda=-1.55948916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.08120160 RMS(Int)= 0.00777268 Iteration 2 RMS(Cart)= 0.00907146 RMS(Int)= 0.00225935 Iteration 3 RMS(Cart)= 0.00027088 RMS(Int)= 0.00225706 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00225706 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00225706 Iteration 1 RMS(Cart)= 0.00090061 RMS(Int)= 0.00015595 Iteration 2 RMS(Cart)= 0.00013655 RMS(Int)= 0.00016566 Iteration 3 RMS(Cart)= 0.00002068 RMS(Int)= 0.00016871 Iteration 4 RMS(Cart)= 0.00000313 RMS(Int)= 0.00016920 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00016928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11824 0.00791 0.00000 0.05865 0.05865 3.17689 R2 2.75648 -0.00120 0.00000 0.00044 0.00044 2.75692 R3 2.74372 -0.01149 0.00000 0.00000 0.00000 2.74372 R4 3.66292 0.00459 0.00000 0.09364 0.09715 3.76007 R5 2.63170 0.00415 0.00000 0.00632 0.00592 2.63762 R6 2.63943 0.00567 0.00000 0.00250 0.00245 2.64188 R7 2.05928 -0.00039 0.00000 -0.00005 -0.00005 2.05923 R8 2.65701 0.00029 0.00000 -0.00605 -0.00637 2.65064 R9 2.05926 -0.00029 0.00000 -0.00117 -0.00117 2.05809 R10 2.67116 -0.01021 0.00000 -0.00775 -0.00779 2.66336 R11 2.77802 0.00925 0.00000 0.01129 0.01129 2.78931 R12 2.65404 -0.00170 0.00000 -0.00772 -0.00728 2.64676 R13 2.82884 -0.00495 0.00000 -0.02518 -0.02518 2.80365 R14 2.63349 0.00120 0.00000 0.00493 0.00531 2.63879 R15 2.06431 -0.00011 0.00000 -0.00261 -0.00261 2.06170 R16 2.05869 -0.00032 0.00000 -0.00046 -0.00046 2.05823 R17 2.09336 0.00019 0.00000 0.00434 0.00434 2.09770 R18 2.06127 0.00695 0.00000 0.03301 0.03246 2.09373 R19 2.09759 -0.00082 0.00000 0.00263 0.00263 2.10022 R20 2.07868 0.00028 0.00000 0.00312 0.00312 2.08180 A1 1.93097 -0.00060 0.00000 -0.03109 -0.03109 1.89989 A2 2.24774 -0.01336 0.00000 -0.08563 -0.08058 2.16716 A3 2.79601 -0.01503 0.00000 -0.12582 -0.12394 2.67207 A4 2.08250 0.00236 0.00000 0.01168 0.01057 2.09306 A5 2.09875 -0.00104 0.00000 -0.00618 -0.00567 2.09308 A6 2.10169 -0.00131 0.00000 -0.00582 -0.00534 2.09635 A7 2.10610 -0.00292 0.00000 -0.00885 -0.01015 2.09596 A8 2.09256 0.00120 0.00000 -0.00029 0.00035 2.09290 A9 2.08448 0.00173 0.00000 0.00921 0.00985 2.09432 A10 2.10782 -0.00335 0.00000 -0.01088 -0.01210 2.09572 A11 2.06967 0.01572 0.00000 0.04314 0.04334 2.11301 A12 2.10453 -0.01240 0.00000 -0.03371 -0.03315 2.07138 A13 2.04331 0.01294 0.00000 0.03374 0.02965 2.07296 A14 2.13704 -0.02354 0.00000 -0.04399 -0.04656 2.09048 A15 2.10275 0.01062 0.00000 0.00842 0.00489 2.10764 A16 2.13468 -0.00817 0.00000 -0.02625 -0.02610 2.10858 A17 2.07416 0.00401 0.00000 0.01420 0.01403 2.08819 A18 2.07402 0.00416 0.00000 0.01255 0.01237 2.08639 A19 2.09180 -0.00085 0.00000 0.00183 0.00149 2.09329 A20 2.09717 0.00051 0.00000 -0.00089 -0.00079 2.09639 A21 2.09419 0.00035 0.00000 -0.00085 -0.00074 2.09345 A22 1.82979 0.00502 0.00000 0.13746 0.14003 1.96982 A23 1.89588 -0.00413 0.00000 -0.07311 -0.07482 1.82106 A24 1.93434 0.00182 0.00000 0.03124 0.02881 1.96315 A25 2.13498 -0.01324 0.00000 -0.12703 -0.12936 2.00562 A26 1.92447 0.00526 0.00000 -0.00326 -0.00399 1.92049 A27 1.97468 -0.00305 0.00000 -0.01446 -0.01454 1.96014 A28 2.01265 -0.00169 0.00000 -0.01102 -0.01110 2.00155 A29 1.82928 0.00112 0.00000 0.00457 0.00442 1.83370 D1 -2.05386 0.00600 0.00000 -0.08085 -0.08868 -2.14254 D2 -2.47222 0.00478 0.00000 -0.13026 -0.12243 -2.59466 D3 -0.68015 0.00108 0.00000 0.05454 0.06110 -0.61905 D4 1.38844 0.00384 0.00000 0.12790 0.12911 1.51754 D5 0.00137 0.00042 0.00000 0.02227 0.02267 0.02405 D6 -3.12938 0.00009 0.00000 0.01428 0.01553 -3.11386 D7 3.11874 0.00064 0.00000 0.00709 0.00691 3.12566 D8 -0.01201 0.00031 0.00000 -0.00091 -0.00023 -0.01224 D9 -0.01500 -0.00004 0.00000 0.03774 0.03730 0.02229 D10 3.12087 -0.00015 0.00000 0.05483 0.05463 -3.10768 D11 -3.13233 -0.00026 0.00000 0.05295 0.05309 -3.07924 D12 0.00354 -0.00038 0.00000 0.07004 0.07043 0.07397 D13 0.01048 -0.00021 0.00000 -0.11491 -0.11349 -0.10301 D14 -3.07964 0.00074 0.00000 -0.08181 -0.07969 3.12385 D15 3.14129 0.00011 0.00000 -0.10701 -0.10640 3.03489 D16 0.05116 0.00107 0.00000 -0.07392 -0.07260 -0.02143 D17 -0.00830 -0.00045 0.00000 0.14107 0.14215 0.13385 D18 3.11947 0.00129 0.00000 -0.01065 -0.00928 3.11020 D19 3.08080 -0.00059 0.00000 0.10960 0.11140 -3.09099 D20 -0.07462 0.00115 0.00000 -0.04213 -0.04003 -0.11464 D21 -1.94206 0.00189 0.00000 -0.05055 -0.05081 -1.99287 D22 0.16355 -0.00036 0.00000 -0.06455 -0.06469 0.09886 D23 1.25090 0.00257 0.00000 -0.01821 -0.01807 1.23283 D24 -2.92667 0.00032 0.00000 -0.03221 -0.03195 -2.95863 D25 -0.00558 0.00087 0.00000 -0.08172 -0.08249 -0.08807 D26 3.10807 0.00120 0.00000 -0.06010 -0.06166 3.04641 D27 -3.13364 -0.00054 0.00000 0.06730 0.07090 -3.06274 D28 -0.01999 -0.00021 0.00000 0.08892 0.09173 0.07174 D29 0.84986 -0.00530 0.00000 0.06543 0.07008 0.91994 D30 -1.19253 -0.00415 0.00000 0.05888 0.05765 -1.13489 D31 2.77308 -0.00025 0.00000 0.16647 0.15964 2.93271 D32 -2.30601 -0.00351 0.00000 -0.09115 -0.08423 -2.39024 D33 1.93478 -0.00236 0.00000 -0.09771 -0.09666 1.83812 D34 -0.38279 0.00155 0.00000 0.00988 0.00533 -0.37747 D35 0.01741 -0.00069 0.00000 -0.00682 -0.00688 0.01053 D36 -3.11847 -0.00058 0.00000 -0.02388 -0.02419 3.14052 D37 -3.09624 -0.00102 0.00000 -0.02847 -0.02772 -3.12396 D38 0.05106 -0.00091 0.00000 -0.04553 -0.04503 0.00603 Item Value Threshold Converged? Maximum Force 0.023537 0.000450 NO RMS Force 0.005473 0.000300 NO Maximum Displacement 0.246251 0.001800 NO RMS Displacement 0.080645 0.001200 NO Predicted change in Energy=-8.903144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.052026 -0.373004 -0.581291 2 8 0 1.628110 1.225216 -0.277639 3 8 0 3.366948 -0.629881 -0.003900 4 6 0 -2.965225 -0.928066 -0.205536 5 6 0 -1.713688 -1.481089 0.070131 6 6 0 -0.611520 -0.645432 0.303276 7 6 0 -0.734784 0.748801 0.138042 8 6 0 -2.004530 1.289773 -0.100272 9 6 0 -3.113678 0.460181 -0.277670 10 1 0 -3.816415 -1.579782 -0.400943 11 1 0 -1.592764 -2.563016 0.100683 12 1 0 -2.130681 2.372676 -0.141419 13 1 0 -4.094816 0.896036 -0.461209 14 6 0 0.423765 1.630029 0.425023 15 6 0 0.716711 -1.206738 0.618602 16 1 0 0.712769 1.615664 1.496698 17 1 0 0.312640 2.675626 0.075819 18 1 0 1.045794 -0.957673 1.650519 19 1 0 0.778838 -2.304811 0.555474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.681135 0.000000 3 O 1.458899 2.557318 0.000000 4 C 5.061828 5.073515 6.342397 0.000000 5 C 3.979046 4.314237 5.151980 1.395769 0.000000 6 C 2.819779 2.975353 3.990339 2.424604 1.402660 7 C 3.089045 2.446023 4.329563 2.811548 2.436242 8 C 4.410426 3.637540 5.705010 2.419262 2.791290 9 C 5.241267 4.803106 6.577363 1.398025 2.418567 10 H 5.993950 6.125852 7.256766 1.089697 2.157107 11 H 4.306476 4.986768 5.324161 2.156498 1.089093 12 H 5.022677 3.932395 6.265635 3.405213 3.882028 13 H 6.277623 5.735324 7.629907 2.160716 3.406290 14 C 2.770568 1.451914 3.735438 4.292635 3.791267 15 C 1.979374 2.747415 2.782810 3.783321 2.506577 16 H 3.172767 2.034348 3.786679 4.784956 4.184814 17 H 3.570911 1.989745 4.501282 4.879566 4.624318 18 H 2.517006 2.970166 2.869200 4.419739 3.222783 19 H 2.577813 3.725107 3.133146 4.061105 2.669599 6 7 8 9 10 6 C 0.000000 7 C 1.409391 0.000000 8 C 2.418336 1.400607 0.000000 9 C 2.796547 2.432130 1.396389 0.000000 10 H 3.411786 3.899904 3.407004 2.161131 0.000000 11 H 2.163565 3.421353 3.879938 3.405298 2.482539 12 H 3.408017 2.159536 1.091002 2.154642 4.304762 13 H 3.885089 3.416226 2.157453 1.089169 2.492150 14 C 2.502870 1.483629 2.507653 3.791546 5.381843 15 C 1.476038 2.482319 3.762246 4.272446 4.661315 16 H 2.879332 2.166288 3.168632 4.373238 5.858790 17 H 3.454741 2.193997 2.705711 4.095461 5.948520 18 H 2.158529 2.893112 4.173818 4.798898 5.313811 19 H 2.179503 3.433635 4.593274 4.846750 4.749394 11 12 13 14 15 11 H 0.000000 12 H 4.970817 0.000000 13 H 4.305930 2.478016 0.000000 14 C 4.664034 2.719848 4.662803 0.000000 15 C 2.727893 4.636537 5.360825 2.858415 0.000000 16 H 4.972495 3.367744 5.240624 1.110053 2.955845 17 H 5.574456 2.471596 4.783410 1.107956 3.940893 18 H 3.455590 4.938852 5.858456 2.930011 1.111387 19 H 2.428579 5.552463 5.918747 3.952981 1.101640 16 17 18 19 16 H 0.000000 17 H 1.817283 0.000000 18 H 2.599352 4.027165 0.000000 19 H 4.032418 5.025153 1.756465 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 16 0 2.021502 -0.290213 -0.530390 2 8 0 1.553611 1.290251 -0.199592 3 8 0 3.335345 -0.526000 0.058344 4 6 0 -2.984320 -0.978405 -0.230009 5 6 0 -1.722657 -1.505512 0.050234 6 6 0 -0.644913 -0.647533 0.314419 7 6 0 -0.801379 0.746303 0.176132 8 6 0 -2.081396 1.260135 -0.067246 9 6 0 -3.166951 0.406887 -0.275666 10 1 0 -3.816298 -1.647039 -0.449512 11 1 0 -1.574784 -2.584473 0.060225 12 1 0 -2.234388 2.340160 -0.087877 13 1 0 -4.156485 0.821748 -0.462754 14 6 0 0.330911 1.650125 0.495786 15 6 0 0.693137 -1.181820 0.635117 16 1 0 0.607064 1.620785 1.570540 17 1 0 0.197648 2.699627 0.166618 18 1 0 1.003176 -0.946043 1.676014 19 1 0 0.783790 -2.276449 0.550376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3722469 0.6741340 0.5556991 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 339.0465101597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005868 0.003067 0.002802 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.678732989583E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-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 16 -0.025700432 -0.012817605 0.024546822 2 8 -0.006002717 0.005477631 -0.004795535 3 8 -0.006830666 -0.000964078 0.000862159 4 6 0.001285743 -0.001630475 -0.003479376 5 6 -0.002165191 -0.001264920 0.000117579 6 6 0.011873533 -0.003070978 -0.010717567 7 6 -0.012000431 -0.003436287 0.013071352 8 6 -0.001329705 0.003518711 -0.003015113 9 6 -0.000537879 0.001808828 0.001200789 10 1 -0.000307753 0.000234074 0.001724494 11 1 -0.000312110 0.000348849 0.001594875 12 1 0.000046830 -0.000301454 -0.001399250 13 1 0.000403244 -0.000162775 -0.000453128 14 6 0.022144932 -0.003736190 -0.002537807 15 6 0.023497036 0.010625664 -0.010265425 16 1 -0.003519754 0.001592695 0.001427793 17 1 -0.001068047 -0.000180313 -0.000050269 18 1 -0.001260758 -0.000586939 -0.004377520 19 1 0.001784124 0.004545562 -0.003454874 ------------------------------------------------------------------- Cartesian Forces: Max 0.025700432 RMS 0.007916422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102493968 RMS 0.022256181 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07613 -0.03070 0.00856 0.01181 0.01331 Eigenvalues --- 0.02243 0.02507 0.02593 0.02720 0.02976 Eigenvalues --- 0.03606 0.04870 0.05236 0.06274 0.07650 Eigenvalues --- 0.08703 0.09497 0.10774 0.10961 0.11044 Eigenvalues --- 0.11118 0.13171 0.14451 0.15006 0.15530 Eigenvalues --- 0.15686 0.15949 0.17240 0.18393 0.21724 Eigenvalues --- 0.23813 0.24816 0.26776 0.27251 0.27536 Eigenvalues --- 0.27781 0.28670 0.29160 0.29225 0.30143 Eigenvalues --- 0.37004 0.43497 0.45355 0.51653 0.52400 Eigenvalues --- 0.53011 0.65914 0.70703 0.85767 5.90662 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D31 D2 D29 A25 1 0.55774 -0.30101 0.26777 -0.25941 -0.25187 D30 A26 D20 A2 D18 1 -0.23842 0.19947 0.19401 0.19191 0.19149 RFO step: Lambda0=9.566751018D-04 Lambda=-4.27348443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.16317582 RMS(Int)= 0.01223532 Iteration 2 RMS(Cart)= 0.01870699 RMS(Int)= 0.00369224 Iteration 3 RMS(Cart)= 0.00034100 RMS(Int)= 0.00368921 Iteration 4 RMS(Cart)= 0.00000500 RMS(Int)= 0.00368921 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00368921 Iteration 1 RMS(Cart)= 0.00035589 RMS(Int)= 0.00006443 Iteration 2 RMS(Cart)= 0.00005987 RMS(Int)= 0.00006879 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00007032 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00007059 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17689 0.00031 0.00000 0.00084 0.00084 3.17773 R2 2.75692 -0.00565 0.00000 0.00660 0.00660 2.76352 R3 2.74372 -0.06983 0.00000 0.00000 0.00000 2.74372 R4 3.76007 0.01966 0.00000 0.11343 0.11202 3.87209 R5 2.63762 0.00614 0.00000 0.00146 0.00107 2.63869 R6 2.64188 0.01038 0.00000 0.00282 0.00400 2.64589 R7 2.05923 -0.00021 0.00000 0.00001 0.00001 2.05924 R8 2.65064 -0.00047 0.00000 -0.00437 -0.00594 2.64470 R9 2.05809 -0.00034 0.00000 -0.00092 -0.00092 2.05717 R10 2.66336 -0.02016 0.00000 -0.00173 -0.00287 2.66049 R11 2.78931 0.01220 0.00000 0.04342 0.04342 2.83272 R12 2.64676 -0.00321 0.00000 0.00409 0.00447 2.65123 R13 2.80365 -0.01893 0.00000 0.05767 0.05767 2.86132 R14 2.63879 0.00226 0.00000 0.00283 0.00439 2.64318 R15 2.06170 -0.00025 0.00000 -0.00411 -0.00411 2.05758 R16 2.05823 -0.00035 0.00000 -0.00113 -0.00113 2.05710 R17 2.09770 0.00044 0.00000 0.00288 0.00288 2.10058 R18 2.09373 0.00423 0.00000 -0.05060 -0.05029 2.04344 R19 2.10022 -0.00457 0.00000 -0.00891 -0.00891 2.09131 R20 2.08180 -0.00423 0.00000 0.00203 0.00203 2.08383 A1 1.89989 0.00251 0.00000 -0.05032 -0.05032 1.84957 A2 2.16716 -0.05772 0.00000 -0.09428 -0.09114 2.07603 A3 2.67207 -0.06038 0.00000 -0.08625 -0.09602 2.57605 A4 2.09306 0.00398 0.00000 0.00497 0.00179 2.09486 A5 2.09308 -0.00190 0.00000 -0.00413 -0.00290 2.09018 A6 2.09635 -0.00219 0.00000 -0.00230 -0.00116 2.09519 A7 2.09596 -0.00752 0.00000 -0.00464 -0.01028 2.08568 A8 2.09290 0.00380 0.00000 -0.00235 0.00046 2.09336 A9 2.09432 0.00370 0.00000 0.00701 0.00982 2.10414 A10 2.09572 -0.00198 0.00000 -0.01989 -0.02578 2.06994 A11 2.11301 0.03304 0.00000 0.04187 0.04454 2.15756 A12 2.07138 -0.03172 0.00000 -0.02454 -0.02176 2.04961 A13 2.07296 0.02218 0.00000 0.01363 0.00526 2.07821 A14 2.09048 -0.06989 0.00000 0.01990 0.01778 2.10826 A15 2.10764 0.04911 0.00000 -0.05617 -0.05653 2.05111 A16 2.10858 -0.01560 0.00000 -0.01844 -0.02051 2.08807 A17 2.08819 0.00804 0.00000 0.01132 0.01206 2.10024 A18 2.08639 0.00753 0.00000 0.00736 0.00804 2.09444 A19 2.09329 -0.00006 0.00000 -0.00074 -0.00197 2.09132 A20 2.09639 0.00004 0.00000 -0.00183 -0.00137 2.09502 A21 2.09345 0.00002 0.00000 0.00230 0.00274 2.09619 A22 1.96982 -0.10249 0.00000 -0.13334 -0.13145 1.83837 A23 1.82106 0.01737 0.00000 0.05725 0.05316 1.87422 A24 1.96315 0.01605 0.00000 0.00522 0.00675 1.96990 A25 2.00562 0.02310 0.00000 0.07611 0.08461 2.09023 A26 1.92049 -0.00361 0.00000 -0.10123 -0.10857 1.81192 A27 1.96014 0.00033 0.00000 -0.02536 -0.02549 1.93465 A28 2.00155 0.00264 0.00000 0.00213 0.00201 2.00356 A29 1.83370 0.00102 0.00000 -0.01221 -0.01244 1.82126 D1 -2.14254 -0.02340 0.00000 -0.01857 -0.00208 -2.14462 D2 -2.59466 0.03371 0.00000 0.22006 0.20358 -2.39107 D3 -0.61905 0.01256 0.00000 -0.01015 -0.01768 -0.63673 D4 1.51754 -0.01475 0.00000 -0.04194 -0.05055 1.46699 D5 0.02405 0.00210 0.00000 0.06298 0.06403 0.08808 D6 -3.11386 0.00643 0.00000 0.05890 0.05991 -3.05394 D7 3.12566 -0.00090 0.00000 0.02101 0.02148 -3.13605 D8 -0.01224 0.00343 0.00000 0.01693 0.01736 0.00512 D9 0.02229 -0.00364 0.00000 0.07943 0.07967 0.10197 D10 -3.10768 -0.00302 0.00000 0.10738 0.10686 -3.00082 D11 -3.07924 -0.00064 0.00000 0.12152 0.12239 -2.95685 D12 0.07397 -0.00002 0.00000 0.14947 0.14958 0.22355 D13 -0.10301 0.00531 0.00000 -0.22346 -0.22253 -0.32554 D14 3.12385 0.01607 0.00000 -0.18682 -0.18642 2.93743 D15 3.03489 0.00098 0.00000 -0.21940 -0.21841 2.81648 D16 -0.02143 0.01175 0.00000 -0.18275 -0.18230 -0.20373 D17 0.13385 -0.00898 0.00000 0.24103 0.24125 0.37510 D18 3.11020 0.00535 0.00000 0.08235 0.07883 -3.09416 D19 -3.09099 -0.01638 0.00000 0.20848 0.21065 -2.88034 D20 -0.11464 -0.00205 0.00000 0.04980 0.04822 -0.06642 D21 -1.99287 -0.00468 0.00000 -0.00229 -0.00237 -1.99524 D22 0.09886 -0.00113 0.00000 -0.03629 -0.03619 0.06267 D23 1.23283 0.00457 0.00000 0.03370 0.03360 1.26643 D24 -2.95863 0.00813 0.00000 -0.00030 -0.00022 -2.95885 D25 -0.08807 0.00835 0.00000 -0.09943 -0.09912 -0.18719 D26 3.04641 0.00403 0.00000 -0.06100 -0.06034 2.98607 D27 -3.06274 0.00555 0.00000 0.05335 0.05097 -3.01177 D28 0.07174 0.00122 0.00000 0.09177 0.08975 0.16149 D29 0.91994 -0.04234 0.00000 -0.01700 -0.01888 0.90106 D30 -1.13489 -0.00516 0.00000 -0.00233 -0.00370 -1.13858 D31 2.93271 -0.03444 0.00000 0.06901 0.07102 3.00374 D32 -2.39024 -0.03063 0.00000 -0.17199 -0.17305 -2.56328 D33 1.83812 0.00655 0.00000 -0.15732 -0.15786 1.68026 D34 -0.37747 -0.02273 0.00000 -0.08598 -0.08314 -0.46061 D35 0.01053 -0.00260 0.00000 -0.06098 -0.06175 -0.05122 D36 3.14052 -0.00322 0.00000 -0.08891 -0.08899 3.05153 D37 -3.12396 0.00171 0.00000 -0.09938 -0.10042 3.05881 D38 0.00603 0.00110 0.00000 -0.12731 -0.12765 -0.12162 Item Value Threshold Converged? Maximum Force 0.090917 0.000450 NO RMS Force 0.020839 0.000300 NO Maximum Displacement 0.606641 0.001800 NO RMS Displacement 0.168516 0.001200 NO Predicted change in Energy=-3.071857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.764282 -0.528384 -0.451267 2 8 0 1.585023 1.141875 -0.374983 3 8 0 3.075087 -0.819312 0.128164 4 6 0 -2.907368 -0.940646 -0.239453 5 6 0 -1.629161 -1.480195 -0.081887 6 6 0 -0.562572 -0.638771 0.254324 7 6 0 -0.702786 0.745581 0.039819 8 6 0 -1.990728 1.293456 -0.056937 9 6 0 -3.097087 0.444628 -0.165812 10 1 0 -3.741846 -1.592743 -0.496110 11 1 0 -1.469312 -2.548063 -0.220337 12 1 0 -2.128887 2.373291 -0.077246 13 1 0 -4.104531 0.856896 -0.156805 14 6 0 0.441311 1.694511 0.328276 15 6 0 0.781784 -1.137209 0.691710 16 1 0 0.704447 1.738468 1.407364 17 1 0 0.362840 2.733511 0.039097 18 1 0 0.981874 -0.858679 1.743902 19 1 0 0.897130 -2.233706 0.672569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.681582 0.000000 3 O 1.462392 2.513902 0.000000 4 C 4.694587 4.953468 5.994967 0.000000 5 C 3.543705 4.158381 4.755085 1.396336 0.000000 6 C 2.433988 2.859876 3.644321 2.415163 1.399516 7 C 2.819677 2.358640 4.090113 2.789540 2.413930 8 C 4.192219 3.593067 5.491861 2.421726 2.797229 9 C 4.965999 4.738361 6.307115 1.400143 2.422146 10 H 5.608237 5.989019 6.889012 1.089705 2.155849 11 H 3.819498 4.792549 4.874587 2.156886 1.088606 12 H 4.869946 3.924049 6.108703 3.408009 3.885756 13 H 6.037274 5.700863 7.378197 2.161293 3.405152 14 C 2.701703 1.451914 3.646385 4.298840 3.812328 15 C 1.625537 2.641449 2.382831 3.809927 2.555141 16 H 3.117110 2.075595 3.714636 4.789036 4.245395 17 H 3.583916 2.049023 4.470656 4.926589 4.662404 18 H 2.353726 2.975849 2.644560 4.366534 3.246120 19 H 2.218802 3.600710 2.653372 4.120436 2.742103 6 7 8 9 10 6 C 0.000000 7 C 1.407871 0.000000 8 C 2.422811 1.402970 0.000000 9 C 2.788195 2.421886 1.398711 0.000000 10 H 3.403086 3.871803 3.404326 2.162335 0.000000 11 H 2.166305 3.391656 3.880186 3.407172 2.480543 12 H 3.411128 2.167235 1.088827 2.159860 4.301919 13 H 3.866719 3.409240 2.160722 1.088572 2.499480 14 C 2.541152 1.514145 2.494805 3.785049 5.383721 15 C 1.499013 2.484715 3.762370 4.275885 4.699112 16 H 2.930205 2.199161 3.099384 4.312837 5.872793 17 H 3.503568 2.255532 2.760844 4.153561 5.987601 18 H 2.156969 2.883683 4.087918 4.688661 5.279208 19 H 2.202153 3.440386 4.616577 4.881611 4.826670 11 12 13 14 15 11 H 0.000000 12 H 4.967418 0.000000 13 H 4.306061 2.491777 0.000000 14 C 4.685178 2.689073 4.647750 0.000000 15 C 2.808874 4.624598 5.345325 2.875177 0.000000 16 H 5.074346 3.261112 5.133231 1.111576 2.964398 17 H 5.596347 2.520317 4.849480 1.081343 3.947643 18 H 3.566591 4.841389 5.694506 2.969004 1.106672 19 H 2.548755 5.562681 5.937701 3.969533 1.102714 16 17 18 19 16 H 0.000000 17 H 1.725966 0.000000 18 H 2.633514 4.024101 0.000000 19 H 4.044158 5.035870 1.745175 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 16 0 1.796446 -0.348205 -0.455869 2 8 0 1.511969 1.306597 -0.364097 3 8 0 3.129779 -0.559113 0.106563 4 6 0 -2.836640 -1.059409 -0.195397 5 6 0 -1.524891 -1.517401 -0.056437 6 6 0 -0.510277 -0.612099 0.274669 7 6 0 -0.740945 0.762018 0.072933 8 6 0 -2.062233 1.227251 -0.005048 9 6 0 -3.113418 0.310348 -0.108455 10 1 0 -3.630776 -1.761543 -0.448010 11 1 0 -1.298910 -2.571839 -0.205283 12 1 0 -2.269179 2.296183 -0.015090 13 1 0 -4.144922 0.657383 -0.084902 14 6 0 0.343606 1.779903 0.356294 15 6 0 0.868114 -1.026901 0.693019 16 1 0 0.615931 1.832632 1.432705 17 1 0 0.195699 2.813873 0.076413 18 1 0 1.062260 -0.743912 1.745134 19 1 0 1.052899 -2.113627 0.663733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3595398 0.7522957 0.6024713 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 344.2816551820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.020179 -0.007066 -0.008093 Ang= 2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.365198950913E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.084129596 0.026538128 -0.076391190 2 8 -0.009530986 0.027662280 0.004406224 3 8 0.024049284 0.001410910 -0.003259909 4 6 0.001423214 0.000082526 -0.008530314 5 6 -0.002964388 -0.003960278 0.004076687 6 6 -0.004890397 -0.000399813 -0.008527019 7 6 -0.012703727 0.021532144 0.035577165 8 6 -0.003787730 -0.004178464 -0.009358619 9 6 0.000380339 0.001974601 0.003472566 10 1 -0.000829860 -0.000130418 0.003475964 11 1 -0.000383907 -0.000675299 0.004739157 12 1 0.000034326 0.000005208 -0.000108738 13 1 -0.000034457 0.000312710 -0.003017469 14 6 0.017210760 -0.030958987 -0.001522077 15 6 -0.081397026 -0.028378740 0.051561629 16 1 -0.002082995 -0.003801966 0.000844866 17 1 -0.003183283 0.005134603 -0.012157342 18 1 0.000177984 -0.000392079 0.007464101 19 1 -0.005616746 -0.011777065 0.007254317 ------------------------------------------------------------------- Cartesian Forces: Max 0.084129596 RMS 0.022632494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.360620759 RMS 0.074558714 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17366 -0.04854 0.00914 0.01210 0.01572 Eigenvalues --- 0.02207 0.02507 0.02597 0.02717 0.02984 Eigenvalues --- 0.03663 0.04957 0.05349 0.06197 0.07643 Eigenvalues --- 0.08739 0.09557 0.10926 0.11011 0.11104 Eigenvalues --- 0.11141 0.13431 0.14808 0.14977 0.15541 Eigenvalues --- 0.15695 0.16041 0.17883 0.18408 0.21866 Eigenvalues --- 0.24102 0.26401 0.27232 0.27467 0.27701 Eigenvalues --- 0.28492 0.29022 0.29166 0.29957 0.33617 Eigenvalues --- 0.37010 0.45080 0.45937 0.51408 0.52295 Eigenvalues --- 0.52835 0.67136 0.72738 0.91410 6.10509 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D1 D15 D17 D18 1 0.27811 -0.27127 0.26795 -0.25189 -0.23889 D14 A25 D16 D19 D20 1 0.23834 0.22918 0.22819 -0.21955 -0.20655 RFO step: Lambda0=2.879879674D-02 Lambda=-1.19485670D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.15455422 RMS(Int)= 0.01896465 Iteration 2 RMS(Cart)= 0.02446909 RMS(Int)= 0.00201939 Iteration 3 RMS(Cart)= 0.00181449 RMS(Int)= 0.00143350 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00143350 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143350 Iteration 1 RMS(Cart)= 0.00078128 RMS(Int)= 0.00012507 Iteration 2 RMS(Cart)= 0.00010689 RMS(Int)= 0.00013225 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00013428 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00013457 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17773 -0.01262 0.00000 0.04517 0.04517 3.22290 R2 2.76352 0.01998 0.00000 -0.01417 -0.01417 2.74935 R3 2.74372 0.20862 0.00000 0.00000 0.00000 2.74372 R4 3.87209 -0.09281 0.00000 -0.06755 -0.07251 3.79958 R5 2.63869 -0.01682 0.00000 0.00661 0.00650 2.64519 R6 2.64589 -0.02283 0.00000 0.00468 0.00443 2.65032 R7 2.05924 -0.00011 0.00000 -0.00073 -0.00073 2.05852 R8 2.64470 0.00773 0.00000 -0.00772 -0.00752 2.63718 R9 2.05717 0.00000 0.00000 -0.00598 -0.00598 2.05119 R10 2.66049 0.07372 0.00000 0.01018 0.01028 2.67077 R11 2.83272 -0.04505 0.00000 -0.00336 -0.00336 2.82936 R12 2.65123 0.01859 0.00000 -0.01069 -0.01054 2.64069 R13 2.86132 0.08307 0.00000 0.00651 0.00651 2.86783 R14 2.64318 -0.01047 0.00000 0.00473 0.00465 2.64783 R15 2.05758 0.00000 0.00000 -0.00593 -0.00593 2.05166 R16 2.05710 0.00013 0.00000 -0.00178 -0.00178 2.05532 R17 2.10058 0.00018 0.00000 -0.00441 -0.00441 2.09616 R18 2.04344 0.02901 0.00000 0.13712 0.14116 2.18460 R19 2.09131 0.00703 0.00000 -0.01855 -0.01855 2.07276 R20 2.08383 0.01100 0.00000 -0.00500 -0.00500 2.07882 A1 1.84957 -0.01204 0.00000 -0.00761 -0.00761 1.84196 A2 2.07603 0.18771 0.00000 -0.10020 -0.09761 1.97841 A3 2.57605 0.24146 0.00000 -0.00294 -0.00510 2.57095 A4 2.09486 -0.00768 0.00000 0.01941 0.01914 2.11400 A5 2.09018 0.00428 0.00000 -0.00640 -0.00634 2.08384 A6 2.09519 0.00457 0.00000 -0.01173 -0.01167 2.08352 A7 2.08568 0.01551 0.00000 -0.03232 -0.03206 2.05362 A8 2.09336 -0.00724 0.00000 0.01629 0.01614 2.10951 A9 2.10414 -0.00828 0.00000 0.01603 0.01588 2.12002 A10 2.06994 0.00906 0.00000 0.01602 0.01609 2.08604 A11 2.15756 -0.09863 0.00000 0.03162 0.03147 2.18902 A12 2.04961 0.09367 0.00000 -0.04821 -0.04817 2.00145 A13 2.07821 -0.07160 0.00000 0.01581 0.01530 2.09351 A14 2.10826 0.20165 0.00000 -0.09249 -0.09236 2.01590 A15 2.05111 -0.13153 0.00000 0.05617 0.05439 2.10550 A16 2.08807 0.04569 0.00000 -0.02843 -0.02820 2.05987 A17 2.10024 -0.02270 0.00000 0.01788 0.01770 2.11795 A18 2.09444 -0.02356 0.00000 0.01022 0.01011 2.10455 A19 2.09132 0.00198 0.00000 0.01025 0.01011 2.10143 A20 2.09502 -0.00084 0.00000 -0.00602 -0.00598 2.08904 A21 2.09619 -0.00092 0.00000 -0.00445 -0.00439 2.09181 A22 1.83837 0.36062 0.00000 0.12985 0.12314 1.96151 A23 1.87422 -0.03020 0.00000 0.01709 0.01469 1.88891 A24 1.96990 -0.05479 0.00000 -0.00698 -0.00895 1.96095 A25 2.09023 -0.10582 0.00000 0.06578 0.06187 2.15210 A26 1.81192 0.02889 0.00000 -0.09415 -0.09174 1.72018 A27 1.93465 -0.00119 0.00000 0.00898 0.00897 1.94362 A28 2.00356 -0.00934 0.00000 -0.01016 -0.01017 1.99339 A29 1.82126 -0.00198 0.00000 0.02368 0.02367 1.84493 D1 -2.14462 0.03313 0.00000 -0.33324 -0.33526 -2.47988 D2 -2.39107 -0.06804 0.00000 -0.23227 -0.23025 -2.62132 D3 -0.63673 -0.05556 0.00000 -0.05308 -0.05385 -0.69058 D4 1.46699 0.05497 0.00000 0.01560 0.01814 1.48513 D5 0.08808 -0.00862 0.00000 -0.01941 -0.01969 0.06839 D6 -3.05394 -0.03044 0.00000 -0.02821 -0.02804 -3.08198 D7 -3.13605 0.00790 0.00000 -0.00216 -0.00240 -3.13845 D8 0.00512 -0.01392 0.00000 -0.01097 -0.01076 -0.00564 D9 0.10197 0.01390 0.00000 -0.00390 -0.00416 0.09781 D10 -3.00082 0.00715 0.00000 0.00266 0.00285 -2.99796 D11 -2.95685 -0.00265 0.00000 -0.02146 -0.02170 -2.97855 D12 0.22355 -0.00940 0.00000 -0.01490 -0.01469 0.20886 D13 -0.32554 -0.01595 0.00000 0.01825 0.01871 -0.30684 D14 2.93743 -0.06359 0.00000 0.02731 0.02812 2.96555 D15 2.81648 0.00601 0.00000 0.02711 0.02712 2.84359 D16 -0.20373 -0.04164 0.00000 0.03616 0.03653 -0.16721 D17 0.37510 0.01743 0.00000 0.01421 0.01394 0.38905 D18 -3.09416 -0.01311 0.00000 -0.04644 -0.04428 -3.13844 D19 -2.88034 0.04904 0.00000 0.01099 0.01057 -2.86977 D20 -0.06642 0.01850 0.00000 -0.04966 -0.04765 -0.11408 D21 -1.99524 0.02265 0.00000 -0.08396 -0.08409 -2.07933 D22 0.06267 0.01292 0.00000 -0.05371 -0.05383 0.00884 D23 1.26643 -0.01921 0.00000 -0.07907 -0.07895 1.18748 D24 -2.95885 -0.02894 0.00000 -0.04882 -0.04868 -3.00753 D25 -0.18719 -0.01718 0.00000 -0.02940 -0.02962 -0.21682 D26 2.98607 0.00380 0.00000 -0.01744 -0.01809 2.96798 D27 -3.01177 -0.04961 0.00000 0.05682 0.05924 -2.95253 D28 0.16149 -0.02864 0.00000 0.06879 0.07077 0.23227 D29 0.90106 0.15614 0.00000 0.19546 0.19363 1.09469 D30 -1.13858 0.00047 0.00000 0.09910 0.09780 -1.04079 D31 3.00374 0.10264 0.00000 0.18442 0.18678 -3.09267 D32 -2.56328 0.13570 0.00000 0.12894 0.12763 -2.43566 D33 1.68026 -0.01997 0.00000 0.03258 0.03179 1.71205 D34 -0.46061 0.08220 0.00000 0.11790 0.12077 -0.33983 D35 -0.05122 0.00527 0.00000 0.02842 0.02885 -0.02238 D36 3.05153 0.01203 0.00000 0.02182 0.02179 3.07332 D37 3.05881 -0.01563 0.00000 0.01664 0.01755 3.07636 D38 -0.12162 -0.00886 0.00000 0.01005 0.01049 -0.11113 Item Value Threshold Converged? Maximum Force 0.321699 0.000450 NO RMS Force 0.070818 0.000300 NO Maximum Displacement 0.978879 0.001800 NO RMS Displacement 0.165058 0.001200 NO Predicted change in Energy=-5.502379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.828784 -0.478863 -0.533349 2 8 0 1.654555 1.204710 -0.323816 3 8 0 3.252058 -0.744200 -0.389837 4 6 0 -2.928807 -0.948436 -0.258738 5 6 0 -1.671556 -1.517648 -0.024885 6 6 0 -0.621258 -0.657883 0.299453 7 6 0 -0.740721 0.722880 0.022558 8 6 0 -2.005814 1.298493 -0.122079 9 6 0 -3.107760 0.442562 -0.250044 10 1 0 -3.769327 -1.593773 -0.511097 11 1 0 -1.526243 -2.591536 -0.086799 12 1 0 -2.133666 2.375304 -0.175521 13 1 0 -4.112134 0.856875 -0.300161 14 6 0 0.456004 1.572602 0.408433 15 6 0 0.728486 -1.082763 0.788718 16 1 0 0.681152 1.516395 1.493130 17 1 0 0.484463 2.721804 0.286127 18 1 0 0.936465 -0.679860 1.787472 19 1 0 0.854818 -2.172153 0.874825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.705484 0.000000 3 O 1.454891 2.520838 0.000000 4 C 4.788589 5.064333 6.185627 0.000000 5 C 3.686461 4.308550 4.997338 1.399775 0.000000 6 C 2.593900 3.006167 3.935117 2.391815 1.395534 7 C 2.890601 2.467687 4.273719 2.767696 2.426658 8 C 4.246444 3.667123 5.647080 2.432957 2.837574 9 C 5.029787 4.823479 6.471107 1.402489 2.440451 10 H 5.708096 6.106150 7.073635 1.089320 2.154725 11 H 3.989863 4.958340 5.131924 2.167147 1.085442 12 H 4.896460 3.967732 6.227621 3.418540 3.923176 13 H 6.093692 5.777218 7.536763 2.158964 3.416220 14 C 2.641966 1.451914 3.717892 4.272902 3.776761 15 C 1.822968 2.707003 2.805714 3.806704 2.571240 16 H 3.066713 2.084695 3.907097 4.709165 4.128562 17 H 3.566933 2.010651 4.486612 5.041622 4.766351 18 H 2.494562 2.919724 3.179116 4.381716 3.284555 19 H 2.408068 3.671446 3.063523 4.135005 2.760511 6 7 8 9 10 6 C 0.000000 7 C 1.413311 0.000000 8 C 2.433535 1.397395 0.000000 9 C 2.774098 2.399117 1.401170 0.000000 10 H 3.382782 3.850210 3.409768 2.156961 0.000000 11 H 2.169609 3.407984 3.919638 3.425434 2.491382 12 H 3.422455 2.170262 1.085690 2.165618 4.305992 13 H 3.852304 3.389473 2.159473 1.087628 2.483483 14 C 2.479402 1.517590 2.533205 3.796181 5.359560 15 C 1.497235 2.450697 3.738493 4.257044 4.709667 16 H 2.801540 2.194077 3.142638 4.306696 5.787645 17 H 3.555992 2.359289 2.897227 4.287947 6.111833 18 H 2.154341 2.809902 4.027067 4.665518 5.316308 19 H 2.191544 3.413695 4.606780 4.878944 4.861895 11 12 13 14 15 11 H 0.000000 12 H 5.004631 0.000000 13 H 4.315541 2.497098 0.000000 14 C 4.638384 2.773396 4.677847 0.000000 15 C 2.850742 4.591285 5.327237 2.696261 0.000000 16 H 4.923807 3.383094 5.160083 1.109243 2.693337 17 H 5.693294 2.681004 4.995037 1.156043 3.845371 18 H 3.637627 4.755320 5.675220 2.684432 1.096857 19 H 2.601934 5.541987 5.935168 3.794701 1.100066 16 17 18 19 16 H 0.000000 17 H 1.717135 0.000000 18 H 2.230551 3.745619 0.000000 19 H 3.744042 4.943131 1.751151 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 16 0 1.847823 -0.362557 -0.420010 2 8 0 1.606266 1.314963 -0.229603 3 8 0 3.275933 -0.573619 -0.239286 4 6 0 -2.894490 -1.006643 -0.258139 5 6 0 -1.623239 -1.526828 0.011488 6 6 0 -0.613858 -0.626058 0.353947 7 6 0 -0.777409 0.747085 0.062094 8 6 0 -2.058949 1.274076 -0.118596 9 6 0 -3.124949 0.376759 -0.266050 10 1 0 -3.704025 -1.684770 -0.525377 11 1 0 -1.436798 -2.595020 -0.037413 12 1 0 -2.225188 2.344930 -0.184609 13 1 0 -4.142409 0.753009 -0.344438 14 6 0 0.377096 1.643751 0.469751 15 6 0 0.738106 -0.996566 0.879902 16 1 0 0.577143 1.604489 1.560099 17 1 0 0.366045 2.792220 0.338098 18 1 0 0.906150 -0.578365 1.879885 19 1 0 0.902482 -2.079790 0.978643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3487988 0.7094589 0.5826651 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 340.9335723693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.003009 0.004565 0.008794 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545176660626E-01 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 0.9984 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 16 0.007362361 -0.002598821 -0.025121787 2 8 -0.019053686 0.004701399 0.012289138 3 8 -0.001922442 -0.002353693 0.011198140 4 6 -0.000152478 0.000177449 -0.007603455 5 6 -0.004592868 0.002475662 0.003617155 6 6 0.017992681 0.000822491 -0.013205975 7 6 0.005272539 0.021932414 0.037649151 8 6 -0.001476025 -0.007186379 -0.010900355 9 6 0.000240317 -0.000506071 0.003565406 10 1 -0.001184320 -0.000374739 0.002976767 11 1 -0.000617766 -0.000677765 0.003898969 12 1 0.000448617 0.000736669 -0.000146268 13 1 -0.000321896 0.000266160 -0.003020803 14 6 0.017154467 0.022755093 -0.008788673 15 6 -0.005844740 -0.008715222 -0.003196126 16 1 -0.001316803 -0.006573523 0.001023355 17 1 -0.012159110 -0.023326513 -0.008870128 18 1 0.001562774 0.000460652 0.003152932 19 1 -0.001391620 -0.002015264 0.001482560 ------------------------------------------------------------------- Cartesian Forces: Max 0.037649151 RMS 0.010221575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034951788 RMS 0.007961891 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23130 0.00610 0.00903 0.01207 0.01731 Eigenvalues --- 0.02211 0.02524 0.02603 0.02722 0.02991 Eigenvalues --- 0.03703 0.04955 0.05498 0.06364 0.07802 Eigenvalues --- 0.08834 0.10922 0.11022 0.11107 0.11285 Eigenvalues --- 0.11818 0.13632 0.14824 0.15448 0.15503 Eigenvalues --- 0.15996 0.16383 0.18170 0.18516 0.21870 Eigenvalues --- 0.24223 0.26887 0.27276 0.27461 0.27693 Eigenvalues --- 0.28479 0.29053 0.29170 0.30190 0.34228 Eigenvalues --- 0.36979 0.45102 0.46604 0.51397 0.52291 Eigenvalues --- 0.52875 0.67300 0.72952 0.96989 6.16006 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D18 D13 D2 A25 1 0.33854 0.24079 -0.24059 0.23733 -0.23692 D15 D20 D14 D16 D17 1 -0.23511 0.22419 -0.21647 -0.21099 0.20822 RFO step: Lambda0=2.203992188D-04 Lambda=-2.89989557D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10805798 RMS(Int)= 0.00990399 Iteration 2 RMS(Cart)= 0.01488882 RMS(Int)= 0.00190651 Iteration 3 RMS(Cart)= 0.00049863 RMS(Int)= 0.00185474 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00185474 Iteration 1 RMS(Cart)= 0.00054588 RMS(Int)= 0.00009474 Iteration 2 RMS(Cart)= 0.00008450 RMS(Int)= 0.00010074 Iteration 3 RMS(Cart)= 0.00001308 RMS(Int)= 0.00010267 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00010299 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22290 0.00716 0.00000 -0.02869 -0.02869 3.19421 R2 2.74935 -0.00035 0.00000 0.00657 0.00657 2.75591 R3 2.74372 -0.00634 0.00000 0.00000 0.00000 2.74372 R4 3.79958 -0.00327 0.00000 -0.02023 -0.02374 3.77584 R5 2.64519 -0.00086 0.00000 -0.00601 -0.00652 2.63868 R6 2.65032 -0.00400 0.00000 -0.00480 -0.00487 2.64545 R7 2.05852 0.00045 0.00000 0.00068 0.00068 2.05920 R8 2.63718 0.00447 0.00000 0.01617 0.01581 2.65299 R9 2.05119 0.00037 0.00000 0.00443 0.00443 2.05562 R10 2.67077 0.01097 0.00000 0.00024 0.00008 2.67085 R11 2.82936 -0.00173 0.00000 -0.02388 -0.02388 2.80548 R12 2.64069 0.00191 0.00000 0.00798 0.00855 2.64925 R13 2.86783 -0.01662 0.00000 -0.03983 -0.03983 2.82800 R14 2.64783 -0.00144 0.00000 -0.00963 -0.00910 2.63873 R15 2.05166 0.00069 0.00000 0.00687 0.00687 2.05853 R16 2.05532 0.00054 0.00000 0.00197 0.00197 2.05728 R17 2.09616 0.00107 0.00000 0.00353 0.00353 2.09969 R18 2.18460 -0.02189 0.00000 -0.10976 -0.10688 2.07773 R19 2.07276 0.00334 0.00000 0.01740 0.01740 2.09016 R20 2.07882 0.00195 0.00000 0.00082 0.00082 2.07964 A1 1.84196 0.00241 0.00000 0.03061 0.03061 1.87257 A2 1.97841 0.01969 0.00000 0.11999 0.12398 2.10239 A3 2.57095 0.00717 0.00000 0.06380 0.05792 2.62887 A4 2.11400 -0.00155 0.00000 -0.01261 -0.01418 2.09982 A5 2.08384 0.00087 0.00000 0.00637 0.00705 2.09089 A6 2.08352 0.00079 0.00000 0.00745 0.00813 2.09165 A7 2.05362 0.00610 0.00000 0.03682 0.03513 2.08875 A8 2.10951 -0.00281 0.00000 -0.01432 -0.01348 2.09603 A9 2.12002 -0.00330 0.00000 -0.02245 -0.02161 2.09841 A10 2.08604 -0.00448 0.00000 0.00235 0.00030 2.08634 A11 2.18902 -0.01552 0.00000 -0.05728 -0.05679 2.13224 A12 2.00145 0.02044 0.00000 0.05849 0.05954 2.06099 A13 2.09351 -0.00496 0.00000 -0.00438 -0.01057 2.08294 A14 2.01590 0.00995 0.00000 0.05861 0.05497 2.07087 A15 2.10550 -0.00311 0.00000 0.00924 0.00393 2.10943 A16 2.05987 0.00647 0.00000 0.03626 0.03639 2.09627 A17 2.11795 -0.00376 0.00000 -0.02274 -0.02292 2.09503 A18 2.10455 -0.00274 0.00000 -0.01275 -0.01286 2.09168 A19 2.10143 -0.00020 0.00000 -0.00614 -0.00661 2.09482 A20 2.08904 0.00011 0.00000 0.00457 0.00468 2.09372 A21 2.09181 0.00013 0.00000 0.00244 0.00257 2.09438 A22 1.96151 0.00466 0.00000 -0.02665 -0.02878 1.93274 A23 1.88891 0.00348 0.00000 -0.01146 -0.01305 1.87586 A24 1.96095 -0.00817 0.00000 -0.02042 -0.01993 1.94102 A25 2.15210 -0.02481 0.00000 -0.09975 -0.09871 2.05340 A26 1.72018 0.01803 0.00000 0.14432 0.14361 1.86379 A27 1.94362 0.00200 0.00000 0.01284 0.01281 1.95643 A28 1.99339 -0.00268 0.00000 0.00788 0.00785 2.00124 A29 1.84493 -0.00075 0.00000 -0.00789 -0.00796 1.83697 D1 -2.47988 0.03495 0.00000 0.26925 0.27209 -2.20779 D2 -2.62132 -0.00432 0.00000 0.09597 0.09313 -2.52819 D3 -0.69058 0.01751 0.00000 0.04414 0.04182 -0.64876 D4 1.48513 0.01278 0.00000 -0.00860 -0.01057 1.47457 D5 0.06839 -0.00133 0.00000 -0.02536 -0.02564 0.04275 D6 -3.08198 -0.00230 0.00000 -0.01969 -0.01861 -3.10060 D7 -3.13845 0.00069 0.00000 -0.00344 -0.00410 3.14063 D8 -0.00564 -0.00028 0.00000 0.00223 0.00293 -0.00271 D9 0.09781 -0.00017 0.00000 -0.04222 -0.04304 0.05477 D10 -2.99796 -0.00106 0.00000 -0.06421 -0.06408 -3.06204 D11 -2.97855 -0.00220 0.00000 -0.06409 -0.06454 -3.04310 D12 0.20886 -0.00308 0.00000 -0.08609 -0.08559 0.12328 D13 -0.30684 0.00414 0.00000 0.13103 0.13250 -0.17434 D14 2.96555 -0.00171 0.00000 0.09185 0.09482 3.06036 D15 2.84359 0.00511 0.00000 0.12528 0.12542 2.96901 D16 -0.16721 -0.00074 0.00000 0.08610 0.08773 -0.07947 D17 0.38905 -0.00629 0.00000 -0.18174 -0.18012 0.20892 D18 -3.13844 -0.00181 0.00000 -0.00796 -0.00553 3.13921 D19 -2.86977 -0.00346 0.00000 -0.15463 -0.15222 -3.02200 D20 -0.11408 0.00101 0.00000 0.01916 0.02237 -0.09171 D21 -2.07933 0.00204 0.00000 0.03666 0.03620 -2.04313 D22 0.00884 0.00064 0.00000 0.04143 0.04102 0.04986 D23 1.18748 -0.00205 0.00000 0.00238 0.00279 1.19027 D24 -3.00753 -0.00345 0.00000 0.00715 0.00761 -2.99992 D25 -0.21682 0.00225 0.00000 0.10371 0.10457 -0.11224 D26 2.96798 0.00344 0.00000 0.08356 0.08318 3.05116 D27 -2.95253 -0.00531 0.00000 -0.08979 -0.08522 -3.03775 D28 0.23227 -0.00413 0.00000 -0.10994 -0.10660 0.12566 D29 1.09469 0.00254 0.00000 -0.12794 -0.13056 0.96413 D30 -1.04079 0.00059 0.00000 -0.07767 -0.07964 -1.12043 D31 -3.09267 0.00239 0.00000 -0.18594 -0.18463 3.00588 D32 -2.43566 0.00663 0.00000 0.04400 0.04356 -2.39209 D33 1.71205 0.00468 0.00000 0.09427 0.09448 1.80653 D34 -0.33983 0.00649 0.00000 -0.01401 -0.01051 -0.35034 D35 -0.02238 0.00032 0.00000 0.00257 0.00317 -0.01920 D36 3.07332 0.00121 0.00000 0.02465 0.02428 3.09760 D37 3.07636 -0.00088 0.00000 0.02229 0.02426 3.10062 D38 -0.11113 0.00000 0.00000 0.04437 0.04536 -0.06576 Item Value Threshold Converged? Maximum Force 0.034713 0.000450 NO RMS Force 0.007974 0.000300 NO Maximum Displacement 0.529872 0.001800 NO RMS Displacement 0.110794 0.001200 NO Predicted change in Energy=-2.022534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.915254 -0.435838 -0.576586 2 8 0 1.611385 1.207821 -0.325246 3 8 0 3.270816 -0.702408 -0.109440 4 6 0 -2.939536 -0.934632 -0.228260 5 6 0 -1.682585 -1.486478 0.027214 6 6 0 -0.595826 -0.641845 0.303774 7 6 0 -0.730811 0.752176 0.113910 8 6 0 -2.004941 1.296079 -0.100898 9 6 0 -3.107957 0.454747 -0.260024 10 1 0 -3.784249 -1.588319 -0.444038 11 1 0 -1.547709 -2.565782 0.013346 12 1 0 -2.133211 2.375965 -0.164325 13 1 0 -4.102595 0.879123 -0.385711 14 6 0 0.439206 1.634370 0.417794 15 6 0 0.739197 -1.169676 0.682103 16 1 0 0.698216 1.600814 1.497772 17 1 0 0.362860 2.696061 0.142384 18 1 0 1.035192 -0.860238 1.701913 19 1 0 0.816794 -2.267431 0.678708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.690303 0.000000 3 O 1.458367 2.539539 0.000000 4 C 4.892761 5.030944 6.215828 0.000000 5 C 3.796427 4.270095 5.016933 1.396327 0.000000 6 C 2.668894 2.947663 3.889131 2.421107 1.403900 7 C 2.981580 2.426180 4.263650 2.800155 2.434124 8 C 4.312047 3.624353 5.641599 2.421934 2.804096 9 C 5.111360 4.779494 6.484630 1.399910 2.425397 10 H 5.816366 6.078271 7.118338 1.089682 2.156257 11 H 4.108137 4.933011 5.167729 2.157825 1.087786 12 H 4.946339 3.925870 6.219558 3.407976 3.893356 13 H 6.162796 5.723746 7.546175 2.160371 3.409256 14 C 2.730068 1.451914 3.708979 4.293374 3.793975 15 C 1.872412 2.725428 2.693320 3.796984 2.528689 16 H 3.151522 2.076467 3.808705 4.758246 4.166788 17 H 3.568703 1.998087 4.479868 4.921903 4.657333 18 H 2.479150 2.952667 2.881654 4.419227 3.253168 19 H 2.477319 3.703604 3.015410 4.087660 2.698375 6 7 8 9 10 6 C 0.000000 7 C 1.413352 0.000000 8 C 2.430003 1.401921 0.000000 9 C 2.798425 2.424688 1.396354 0.000000 10 H 3.408970 3.887507 3.406382 2.159943 0.000000 11 H 2.166093 3.418519 3.890512 3.410674 2.483294 12 H 3.419042 2.163524 1.089325 2.156470 4.303454 13 H 3.884091 3.410963 2.157573 1.088668 2.488577 14 C 2.503088 1.496513 2.521376 3.799119 5.382012 15 C 1.484596 2.485413 3.771383 4.280998 4.680280 16 H 2.851262 2.162724 3.155260 4.346293 5.833839 17 H 3.476600 2.230609 2.761452 4.151143 5.991521 18 H 2.159331 2.870609 4.140319 4.769073 5.325619 19 H 2.186002 3.439782 4.611788 4.867766 4.784491 11 12 13 14 15 11 H 0.000000 12 H 4.979482 0.000000 13 H 4.307442 2.483549 0.000000 14 C 4.663977 2.739737 4.673754 0.000000 15 C 2.761573 4.640985 5.364770 2.832407 0.000000 16 H 4.960666 3.373485 5.207315 1.111109 2.888357 17 H 5.599457 2.535134 4.849787 1.099486 3.921333 18 H 3.525835 4.898432 5.812091 2.868315 1.106064 19 H 2.474388 5.565462 5.935839 3.928702 1.100500 16 17 18 19 16 H 0.000000 17 H 1.774572 0.000000 18 H 2.492389 3.940993 0.000000 19 H 3.955786 5.012979 1.753522 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 16 0 1.917138 -0.320740 -0.506446 2 8 0 1.546498 1.307423 -0.244073 3 8 0 3.274774 -0.539893 -0.021028 4 6 0 -2.919552 -1.008772 -0.237829 5 6 0 -1.646281 -1.514604 0.031696 6 6 0 -0.597113 -0.631792 0.333069 7 6 0 -0.782770 0.757889 0.154521 8 6 0 -2.073511 1.254712 -0.074686 9 6 0 -3.140816 0.373382 -0.258863 10 1 0 -3.735143 -1.692128 -0.472866 11 1 0 -1.469779 -2.587747 0.009562 12 1 0 -2.242273 2.329477 -0.129727 13 1 0 -4.149045 0.760577 -0.395800 14 6 0 0.347729 1.681146 0.484857 15 6 0 0.751391 -1.111884 0.726863 16 1 0 0.591563 1.646557 1.568329 17 1 0 0.234735 2.741878 0.218494 18 1 0 1.019885 -0.801719 1.754037 19 1 0 0.871216 -2.205767 0.714140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3452908 0.7015888 0.5742932 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 340.5743739987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009681 0.000350 -0.003193 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.719078982518E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002554496 -0.006493363 0.005449457 2 8 -0.010472577 0.008384539 0.003538977 3 8 -0.000967724 -0.000916480 0.002062380 4 6 0.000864393 -0.000507187 -0.004263065 5 6 -0.000091746 0.001284009 0.001999871 6 6 0.005426334 -0.001068206 -0.009912239 7 6 -0.009054590 0.002137695 0.019193458 8 6 0.001840266 -0.000249298 -0.005334459 9 6 -0.000511660 -0.000031597 0.002116369 10 1 -0.000464037 0.000015659 0.001979592 11 1 -0.000342475 -0.000139559 0.002415352 12 1 0.000148586 0.000106201 -0.000069636 13 1 0.000218362 0.000018874 -0.001727291 14 6 0.017192361 -0.008954950 -0.003344436 15 6 0.002542732 0.005972204 -0.008106245 16 1 0.000064927 -0.000962843 -0.000027181 17 1 -0.003828487 0.001327715 -0.004571739 18 1 -0.000197124 -0.000646378 -0.000317453 19 1 0.000186954 0.000722965 -0.001081714 ------------------------------------------------------------------- Cartesian Forces: Max 0.019193458 RMS 0.005079526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023243578 RMS 0.005468518 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 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 --- -0.24936 0.00340 0.01037 0.01221 0.02207 Eigenvalues --- 0.02342 0.02572 0.02628 0.02732 0.02990 Eigenvalues --- 0.03750 0.04947 0.05536 0.06423 0.07630 Eigenvalues --- 0.08848 0.10934 0.11010 0.11108 0.11114 Eigenvalues --- 0.12212 0.13390 0.14972 0.15229 0.15603 Eigenvalues --- 0.16042 0.16148 0.18022 0.18655 0.22067 Eigenvalues --- 0.24349 0.26830 0.27244 0.27479 0.27733 Eigenvalues --- 0.28504 0.29073 0.29179 0.30250 0.34052 Eigenvalues --- 0.37024 0.45335 0.47092 0.51635 0.52407 Eigenvalues --- 0.52991 0.67601 0.73980 0.96410 6.37342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D13 D15 D18 D17 1 0.33498 -0.25012 -0.24208 0.23391 0.23212 A25 D14 D16 D20 D19 1 -0.22726 -0.22115 -0.21311 0.20912 0.20734 RFO step: Lambda0=5.073298347D-05 Lambda=-6.07066462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10716443 RMS(Int)= 0.00619508 Iteration 2 RMS(Cart)= 0.00710117 RMS(Int)= 0.00150442 Iteration 3 RMS(Cart)= 0.00004208 RMS(Int)= 0.00150428 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00150428 Iteration 1 RMS(Cart)= 0.00041616 RMS(Int)= 0.00006905 Iteration 2 RMS(Cart)= 0.00006032 RMS(Int)= 0.00007321 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00007445 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00007464 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19421 0.00546 0.00000 -0.05029 -0.05029 3.14392 R2 2.75591 -0.00007 0.00000 0.00775 0.00775 2.76366 R3 2.74372 -0.02324 0.00000 0.00000 0.00000 2.74372 R4 3.77584 0.00396 0.00000 -0.07318 -0.07461 3.70123 R5 2.63868 0.00109 0.00000 -0.00274 -0.00311 2.63556 R6 2.64545 0.00202 0.00000 -0.00036 -0.00039 2.64506 R7 2.05920 -0.00004 0.00000 -0.00076 -0.00076 2.05844 R8 2.65299 -0.00154 0.00000 0.00050 0.00017 2.65316 R9 2.05562 0.00007 0.00000 0.00263 0.00263 2.05825 R10 2.67085 -0.00927 0.00000 -0.01457 -0.01459 2.65626 R11 2.80548 -0.00230 0.00000 -0.01943 -0.01943 2.78605 R12 2.64925 -0.00201 0.00000 -0.00020 0.00019 2.64944 R13 2.82800 -0.00430 0.00000 0.01933 0.01933 2.84733 R14 2.63873 0.00105 0.00000 -0.00126 -0.00091 2.63782 R15 2.05853 0.00009 0.00000 0.00179 0.00179 2.06031 R16 2.05728 0.00001 0.00000 0.00007 0.00007 2.05735 R17 2.09969 0.00002 0.00000 -0.01177 -0.01177 2.08792 R18 2.07773 0.00342 0.00000 0.05361 0.05354 2.13126 R19 2.09016 -0.00053 0.00000 0.00168 0.00168 2.09184 R20 2.07964 -0.00070 0.00000 0.01097 0.01097 2.09061 A1 1.87257 0.00125 0.00000 0.03577 0.03577 1.90833 A2 2.10239 -0.01252 0.00000 0.06937 0.06711 2.16950 A3 2.62887 -0.01379 0.00000 0.09585 0.09330 2.72217 A4 2.09982 -0.00003 0.00000 -0.00553 -0.00658 2.09324 A5 2.09089 0.00003 0.00000 0.00203 0.00254 2.09343 A6 2.09165 -0.00003 0.00000 0.00387 0.00437 2.09602 A7 2.08875 -0.00149 0.00000 0.01274 0.01141 2.10016 A8 2.09603 0.00094 0.00000 -0.00378 -0.00313 2.09289 A9 2.09841 0.00055 0.00000 -0.00895 -0.00830 2.09011 A10 2.08634 0.00097 0.00000 0.00514 0.00374 2.09008 A11 2.13224 0.00789 0.00000 -0.01577 -0.01565 2.11659 A12 2.06099 -0.00906 0.00000 0.01445 0.01471 2.07570 A13 2.08294 0.00527 0.00000 0.00409 0.00072 2.08366 A14 2.07087 -0.01433 0.00000 0.04949 0.04681 2.11768 A15 2.10943 0.01009 0.00000 -0.02653 -0.02969 2.07974 A16 2.09627 -0.00336 0.00000 0.00790 0.00781 2.10408 A17 2.09503 0.00152 0.00000 -0.00477 -0.00506 2.08997 A18 2.09168 0.00187 0.00000 -0.00236 -0.00270 2.08898 A19 2.09482 -0.00038 0.00000 -0.00147 -0.00186 2.09296 A20 2.09372 0.00022 0.00000 0.00177 0.00184 2.09556 A21 2.09438 0.00016 0.00000 0.00021 0.00028 2.09466 A22 1.93274 -0.01372 0.00000 -0.01358 -0.01465 1.91809 A23 1.87586 -0.00264 0.00000 -0.00428 -0.00509 1.87078 A24 1.94102 0.00445 0.00000 0.01697 0.01682 1.95784 A25 2.05340 -0.00416 0.00000 0.01377 0.01451 2.06791 A26 1.86379 0.00252 0.00000 0.05574 0.05106 1.91485 A27 1.95643 0.00046 0.00000 0.00766 0.00765 1.96408 A28 2.00124 -0.00009 0.00000 -0.01362 -0.01363 1.98761 A29 1.83697 0.00013 0.00000 -0.00963 -0.00965 1.82732 D1 -2.20779 -0.00023 0.00000 0.18496 0.18995 -2.01784 D2 -2.52819 0.00658 0.00000 0.09247 0.08748 -2.44071 D3 -0.64876 -0.00153 0.00000 -0.02390 -0.02649 -0.67525 D4 1.47457 -0.00604 0.00000 -0.01398 -0.01789 1.45668 D5 0.04275 0.00016 0.00000 -0.02582 -0.02599 0.01675 D6 -3.10060 0.00186 0.00000 -0.01800 -0.01747 -3.11807 D7 3.14063 -0.00039 0.00000 -0.01596 -0.01620 3.12444 D8 -0.00271 0.00131 0.00000 -0.00813 -0.00767 -0.01039 D9 0.05477 -0.00195 0.00000 -0.04853 -0.04878 0.00600 D10 -3.06204 -0.00185 0.00000 -0.07246 -0.07210 -3.13415 D11 -3.04310 -0.00140 0.00000 -0.05835 -0.05854 -3.10163 D12 0.12328 -0.00130 0.00000 -0.08229 -0.08187 0.04141 D13 -0.17434 0.00394 0.00000 0.11547 0.11627 -0.05807 D14 3.06036 0.00697 0.00000 0.06560 0.06714 3.12750 D15 2.96901 0.00224 0.00000 0.10763 0.10775 3.07676 D16 -0.07947 0.00526 0.00000 0.05776 0.05863 -0.02085 D17 0.20892 -0.00582 0.00000 -0.13268 -0.13278 0.07614 D18 3.13921 0.00075 0.00000 0.00548 0.00833 -3.13564 D19 -3.02200 -0.00785 0.00000 -0.08643 -0.08641 -3.10840 D20 -0.09171 -0.00127 0.00000 0.05173 0.05471 -0.03700 D21 -2.04313 -0.00071 0.00000 0.18154 0.18126 -1.86187 D22 0.04986 -0.00025 0.00000 0.16468 0.16441 0.21427 D23 1.19027 0.00178 0.00000 0.13281 0.13307 1.32334 D24 -2.99992 0.00224 0.00000 0.11595 0.11623 -2.88369 D25 -0.11224 0.00455 0.00000 0.05825 0.05828 -0.05397 D26 3.05116 0.00282 0.00000 0.01773 0.01711 3.06828 D27 -3.03775 0.00086 0.00000 -0.09256 -0.08916 -3.12691 D28 0.12566 -0.00087 0.00000 -0.13307 -0.13033 -0.00466 D29 0.96413 -0.01519 0.00000 -0.11985 -0.12168 0.84244 D30 -1.12043 -0.00573 0.00000 -0.11662 -0.11647 -1.23690 D31 3.00588 -0.00980 0.00000 -0.22045 -0.21912 2.78676 D32 -2.39209 -0.00918 0.00000 0.02451 0.02291 -2.36919 D33 1.80653 0.00028 0.00000 0.02774 0.02812 1.83466 D34 -0.35034 -0.00378 0.00000 -0.07609 -0.07453 -0.42487 D35 -0.01920 -0.00079 0.00000 0.03141 0.03208 0.01288 D36 3.09760 -0.00089 0.00000 0.05538 0.05542 -3.13016 D37 3.10062 0.00093 0.00000 0.07182 0.07319 -3.10938 D38 -0.06576 0.00083 0.00000 0.09579 0.09653 0.03077 Item Value Threshold Converged? Maximum Force 0.014329 0.000450 NO RMS Force 0.004777 0.000300 NO Maximum Displacement 0.491931 0.001800 NO RMS Displacement 0.108016 0.001200 NO Predicted change in Energy=-4.166991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.000091 -0.394576 -0.517966 2 8 0 1.582449 1.206296 -0.342881 3 8 0 3.287315 -0.633368 0.133833 4 6 0 -2.955114 -0.934190 -0.194242 5 6 0 -1.701186 -1.483110 0.073118 6 6 0 -0.594574 -0.648206 0.295684 7 6 0 -0.737516 0.745293 0.179349 8 6 0 -2.006251 1.288466 -0.067520 9 6 0 -3.109365 0.455371 -0.261305 10 1 0 -3.806034 -1.587857 -0.381807 11 1 0 -1.577023 -2.564761 0.103484 12 1 0 -2.136207 2.370717 -0.090576 13 1 0 -4.088569 0.886371 -0.462989 14 6 0 0.427822 1.673873 0.402949 15 6 0 0.736445 -1.205855 0.597365 16 1 0 0.723963 1.722877 1.466273 17 1 0 0.375307 2.715721 -0.025727 18 1 0 1.020980 -1.073938 1.658959 19 1 0 0.816967 -2.294612 0.418389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.663692 0.000000 3 O 1.462467 2.553075 0.000000 4 C 4.995002 5.019289 6.258279 0.000000 5 C 3.903043 4.264765 5.060721 1.394679 0.000000 6 C 2.731052 2.930252 3.885290 2.427749 1.403991 7 C 3.046316 2.422289 4.254649 2.806774 2.430170 8 C 4.368788 3.600187 5.635231 2.420041 2.791859 9 C 5.186023 4.752228 6.500693 1.399704 2.419198 10 H 5.929043 6.069972 7.175831 1.089278 2.155995 11 H 4.229853 4.939876 5.233831 2.155582 1.089177 12 H 4.993843 3.904861 6.203989 3.406431 3.881755 13 H 6.222188 5.681305 7.554434 2.161339 3.406090 14 C 2.756555 1.451914 3.684085 4.313107 3.822042 15 C 1.870545 2.723648 2.655098 3.785241 2.508735 16 H 3.170065 2.068065 3.728011 4.832486 4.254478 17 H 3.543468 1.958607 4.440906 4.943880 4.685272 18 H 2.481772 3.085787 2.767017 4.388987 3.176870 19 H 2.426249 3.663585 2.990539 4.056435 2.668116 6 7 8 9 10 6 C 0.000000 7 C 1.405633 0.000000 8 C 2.423932 1.402024 0.000000 9 C 2.802195 2.429795 1.395873 0.000000 10 H 3.414003 3.895419 3.407525 2.162094 0.000000 11 H 2.162251 3.415697 3.880829 3.406221 2.481600 12 H 3.411704 2.161296 1.090270 2.155165 4.306210 13 H 3.890824 3.414976 2.157342 1.088704 2.491630 14 C 2.539458 1.506741 2.508902 3.799694 5.401876 15 C 1.474312 2.480781 3.766442 4.276359 4.662491 16 H 2.954802 2.178936 3.161535 4.391526 5.907388 17 H 3.515676 2.272227 2.776800 4.160242 6.010922 18 H 2.156335 2.931067 4.210203 4.804785 5.265824 19 H 2.172132 3.422657 4.587495 4.841537 4.744677 11 12 13 14 15 11 H 0.000000 12 H 4.970844 0.000000 13 H 4.305701 2.480663 0.000000 14 C 4.698414 2.702481 4.665597 0.000000 15 C 2.728127 4.638670 5.364934 2.902736 0.000000 16 H 5.053273 3.320248 5.251881 1.104879 3.054935 17 H 5.631320 2.535929 4.843955 1.127816 3.987157 18 H 3.375156 4.989424 5.869665 3.078938 1.106953 19 H 2.429678 5.544870 5.912678 3.987549 1.106304 16 17 18 19 16 H 0.000000 17 H 1.825750 0.000000 18 H 2.819135 4.197210 0.000000 19 H 4.152942 5.049330 1.752335 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 16 0 1.980664 -0.297903 -0.510688 2 8 0 1.516743 1.284550 -0.290487 3 8 0 3.273125 -0.518334 0.137204 4 6 0 -2.957468 -0.989001 -0.215260 5 6 0 -1.688693 -1.509129 0.039311 6 6 0 -0.606993 -0.649527 0.288710 7 6 0 -0.789852 0.742067 0.212321 8 6 0 -2.073298 1.255433 -0.021971 9 6 0 -3.151603 0.396906 -0.242541 10 1 0 -3.788868 -1.661174 -0.423789 11 1 0 -1.533448 -2.587185 0.038729 12 1 0 -2.234363 2.333711 -0.014080 13 1 0 -4.142481 0.805214 -0.434173 14 6 0 0.347846 1.696926 0.465610 15 6 0 0.739035 -1.177152 0.577530 16 1 0 0.640639 1.723624 1.530653 17 1 0 0.266045 2.748805 0.067080 18 1 0 1.017840 -1.067894 1.643210 19 1 0 0.851218 -2.257504 0.367380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3645496 0.6928827 0.5657517 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 340.1779656035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006690 0.000996 0.001164 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740416584651E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 16 -0.002177343 -0.008235114 0.008396309 2 8 -0.007592791 0.010008213 0.000615091 3 8 -0.002397851 -0.000090776 0.000234769 4 6 0.000852303 -0.000042313 -0.003100789 5 6 -0.000578632 -0.001567565 0.000114708 6 6 0.003392671 0.001074316 -0.004280328 7 6 -0.003705305 0.013639715 0.006930966 8 6 -0.001148787 0.001185342 -0.000410813 9 6 -0.000316521 0.000611802 0.000880377 10 1 -0.000350159 0.000162981 0.001268309 11 1 -0.000359337 0.000194434 0.001203701 12 1 0.000199003 -0.000185191 -0.001688944 13 1 0.000048606 -0.000062266 0.000094648 14 6 0.015393478 -0.008463354 -0.009856775 15 6 0.009756300 -0.001242239 -0.006250518 16 1 -0.001460042 0.000481265 0.000846828 17 1 -0.008232858 -0.009344781 0.004708903 18 1 -0.000125897 0.001253614 -0.000845955 19 1 -0.001196838 0.000621916 0.001139513 ------------------------------------------------------------------- Cartesian Forces: Max 0.015393478 RMS 0.004842764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022980083 RMS 0.005591839 Search for a saddle point. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.09077 0.00944 0.01171 0.01218 0.02160 Eigenvalues --- 0.02458 0.02569 0.02722 0.02960 0.03000 Eigenvalues --- 0.03690 0.04768 0.05520 0.06453 0.07743 Eigenvalues --- 0.08858 0.09876 0.10943 0.11035 0.11113 Eigenvalues --- 0.12104 0.13254 0.14862 0.15356 0.15601 Eigenvalues --- 0.16182 0.16441 0.17253 0.18602 0.21774 Eigenvalues --- 0.24070 0.27183 0.27420 0.27472 0.27748 Eigenvalues --- 0.28550 0.29074 0.29195 0.30734 0.33042 Eigenvalues --- 0.36998 0.45304 0.46911 0.51737 0.52444 Eigenvalues --- 0.53047 0.67578 0.73233 0.96285 6.30273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D18 D2 D20 D4 1 0.37252 0.27196 0.27182 0.19591 -0.19511 D22 D21 D13 A2 D15 1 -0.19162 -0.18861 -0.18509 0.17975 -0.17846 RFO step: Lambda0=1.559719093D-06 Lambda=-3.81746179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05709525 RMS(Int)= 0.00187715 Iteration 2 RMS(Cart)= 0.00211916 RMS(Int)= 0.00050709 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00050709 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050709 Iteration 1 RMS(Cart)= 0.00006000 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001167 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14392 0.00595 0.00000 0.02776 0.02776 3.17168 R2 2.76366 -0.00199 0.00000 -0.00073 -0.00073 2.76293 R3 2.74372 -0.02298 0.00000 0.00000 0.00000 2.74372 R4 3.70123 0.00500 0.00000 0.02887 0.02937 3.73060 R5 2.63556 0.00192 0.00000 -0.00124 -0.00124 2.63432 R6 2.64506 0.00233 0.00000 0.00045 0.00040 2.64546 R7 2.05844 -0.00004 0.00000 0.00061 0.00061 2.05905 R8 2.65316 0.00083 0.00000 0.00330 0.00336 2.65652 R9 2.05825 -0.00020 0.00000 -0.00152 -0.00152 2.05672 R10 2.65626 -0.00253 0.00000 0.00170 0.00175 2.65801 R11 2.78605 0.00616 0.00000 0.01036 0.01036 2.79640 R12 2.64944 -0.00005 0.00000 0.00379 0.00379 2.65323 R13 2.84733 -0.01391 0.00000 -0.03011 -0.03011 2.81722 R14 2.63782 0.00011 0.00000 -0.00117 -0.00123 2.63659 R15 2.06031 -0.00017 0.00000 -0.00257 -0.00257 2.05774 R16 2.05735 -0.00009 0.00000 -0.00008 -0.00008 2.05728 R17 2.08792 0.00044 0.00000 0.00102 0.00102 2.08894 R18 2.13126 -0.00840 0.00000 -0.05284 -0.05334 2.07792 R19 2.09184 -0.00069 0.00000 -0.00210 -0.00210 2.08973 R20 2.09061 -0.00088 0.00000 0.00156 0.00156 2.09217 A1 1.90833 0.00035 0.00000 -0.01211 -0.01211 1.89622 A2 2.16950 -0.01169 0.00000 -0.03370 -0.03401 2.13549 A3 2.72217 -0.01700 0.00000 -0.06222 -0.06255 2.65961 A4 2.09324 0.00152 0.00000 0.00488 0.00482 2.09806 A5 2.09343 -0.00060 0.00000 0.00024 0.00012 2.09356 A6 2.09602 -0.00093 0.00000 -0.00436 -0.00448 2.09154 A7 2.10016 -0.00164 0.00000 -0.00290 -0.00275 2.09741 A8 2.09289 0.00072 0.00000 0.00104 0.00096 2.09385 A9 2.09011 0.00091 0.00000 0.00186 0.00178 2.09189 A10 2.09008 -0.00166 0.00000 -0.00262 -0.00298 2.08710 A11 2.11659 0.00539 0.00000 -0.01006 -0.01071 2.10588 A12 2.07570 -0.00380 0.00000 0.01503 0.01436 2.09006 A13 2.08366 0.00564 0.00000 0.00694 0.00702 2.09068 A14 2.11768 -0.01759 0.00000 -0.00789 -0.00799 2.10969 A15 2.07974 0.01209 0.00000 -0.00018 -0.00031 2.07943 A16 2.10408 -0.00365 0.00000 -0.00626 -0.00625 2.09782 A17 2.08997 0.00197 0.00000 0.00444 0.00440 2.09436 A18 2.08898 0.00167 0.00000 0.00205 0.00200 2.09098 A19 2.09296 -0.00002 0.00000 0.00131 0.00128 2.09424 A20 2.09556 -0.00002 0.00000 -0.00259 -0.00259 2.09297 A21 2.09466 0.00004 0.00000 0.00127 0.00127 2.09593 A22 1.91809 -0.01511 0.00000 0.03700 0.03721 1.95530 A23 1.87078 0.00018 0.00000 0.02607 0.02555 1.89632 A24 1.95784 0.00415 0.00000 -0.00740 -0.00920 1.94864 A25 2.06791 -0.00907 0.00000 -0.08194 -0.08274 1.98517 A26 1.91485 0.00254 0.00000 0.00269 -0.00044 1.91441 A27 1.96408 -0.00074 0.00000 -0.00774 -0.00781 1.95627 A28 1.98761 -0.00128 0.00000 -0.01818 -0.01825 1.96936 A29 1.82732 0.00068 0.00000 0.00554 0.00541 1.83273 D1 -2.01784 -0.00448 0.00000 0.04969 0.05054 -1.96729 D2 -2.44071 0.00801 0.00000 0.08628 0.08543 -2.35528 D3 -0.67525 -0.00095 0.00000 -0.02646 -0.02695 -0.70220 D4 1.45668 -0.00474 0.00000 0.00267 0.00223 1.45891 D5 0.01675 0.00028 0.00000 -0.01145 -0.01140 0.00536 D6 -3.11807 0.00117 0.00000 -0.01052 -0.01042 -3.12849 D7 3.12444 0.00011 0.00000 0.01404 0.01408 3.13851 D8 -0.01039 0.00100 0.00000 0.01496 0.01506 0.00467 D9 0.00600 -0.00091 0.00000 0.00241 0.00240 0.00839 D10 -3.13415 -0.00069 0.00000 0.01171 0.01170 -3.12245 D11 -3.10163 -0.00074 0.00000 -0.02320 -0.02314 -3.12477 D12 0.04141 -0.00052 0.00000 -0.01391 -0.01384 0.02757 D13 -0.05807 0.00211 0.00000 0.02203 0.02193 -0.03614 D14 3.12750 0.00408 0.00000 -0.04109 -0.04068 3.08682 D15 3.07676 0.00122 0.00000 0.02110 0.02095 3.09771 D16 -0.02085 0.00319 0.00000 -0.04202 -0.04166 -0.06251 D17 0.07614 -0.00350 0.00000 -0.02294 -0.02297 0.05317 D18 -3.13564 -0.00069 0.00000 -0.04176 -0.04184 3.10570 D19 -3.10840 -0.00519 0.00000 0.03809 0.03843 -3.06997 D20 -0.03700 -0.00238 0.00000 0.01926 0.01956 -0.01743 D21 -1.86187 -0.00189 0.00000 0.11090 0.11090 -1.75097 D22 0.21427 -0.00246 0.00000 0.09939 0.09949 0.31376 D23 1.32334 0.00001 0.00000 0.04872 0.04862 1.37196 D24 -2.88369 -0.00056 0.00000 0.03720 0.03720 -2.84649 D25 -0.05397 0.00297 0.00000 0.01415 0.01419 -0.03978 D26 3.06828 0.00213 0.00000 0.02787 0.02787 3.09615 D27 -3.12691 0.00141 0.00000 0.03288 0.03305 -3.09385 D28 -0.00466 0.00058 0.00000 0.04661 0.04673 0.04207 D29 0.84244 -0.01180 0.00000 -0.01617 -0.01591 0.82654 D30 -1.23690 -0.00459 0.00000 -0.06889 -0.06808 -1.30497 D31 2.78676 -0.00387 0.00000 0.01462 0.01347 2.80023 D32 -2.36919 -0.00924 0.00000 -0.03467 -0.03436 -2.40355 D33 1.83466 -0.00204 0.00000 -0.08740 -0.08654 1.74812 D34 -0.42487 -0.00131 0.00000 -0.00389 -0.00499 -0.42985 D35 0.01288 -0.00087 0.00000 -0.00398 -0.00397 0.00891 D36 -3.13016 -0.00109 0.00000 -0.01328 -0.01328 3.13974 D37 -3.10938 -0.00004 0.00000 -0.01772 -0.01765 -3.12703 D38 0.03077 -0.00026 0.00000 -0.02702 -0.02696 0.00380 Item Value Threshold Converged? Maximum Force 0.017594 0.000450 NO RMS Force 0.004945 0.000300 NO Maximum Displacement 0.279140 0.001800 NO RMS Displacement 0.057379 0.001200 NO Predicted change in Energy=-2.074077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.054579 -0.390764 -0.467210 2 8 0 1.617253 1.225361 -0.349561 3 8 0 3.293588 -0.595440 0.281548 4 6 0 -2.952457 -0.922327 -0.169619 5 6 0 -1.695903 -1.478812 0.064252 6 6 0 -0.576809 -0.646920 0.242493 7 6 0 -0.725174 0.748027 0.139904 8 6 0 -1.998032 1.300116 -0.075319 9 6 0 -3.106242 0.467590 -0.234740 10 1 0 -3.816911 -1.570563 -0.310129 11 1 0 -1.578672 -2.560193 0.101949 12 1 0 -2.123312 2.381138 -0.112949 13 1 0 -4.092663 0.897607 -0.399805 14 6 0 0.432290 1.659374 0.368457 15 6 0 0.748790 -1.223049 0.559743 16 1 0 0.680269 1.742175 1.442518 17 1 0 0.296343 2.663392 -0.058820 18 1 0 0.987158 -1.149331 1.637067 19 1 0 0.815406 -2.302871 0.324611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678379 0.000000 3 O 1.462079 2.554157 0.000000 4 C 5.043959 5.052444 6.270844 0.000000 5 C 3.941118 4.296602 5.071744 1.394023 0.000000 6 C 2.737425 2.944464 3.870937 2.426806 1.405768 7 C 3.064711 2.440161 4.239742 2.801192 2.430401 8 C 4.408663 3.626442 5.632205 2.420553 2.798786 9 C 5.236877 4.785269 6.508027 1.399915 2.422175 10 H 5.990909 6.111374 7.201399 1.089603 2.155750 11 H 4.269763 4.974758 5.256561 2.154911 1.088371 12 H 5.026302 3.922197 6.193421 3.406402 3.887582 13 H 6.281164 5.719535 7.566382 2.159911 3.406931 14 C 2.744673 1.451914 3.644005 4.290830 3.803939 15 C 1.858067 2.752413 2.635770 3.784393 2.507478 16 H 3.175723 2.087242 3.693472 4.784899 4.233269 17 H 3.547682 1.974150 4.440644 4.839872 4.598048 18 H 2.478465 3.159568 2.732004 4.340071 3.127478 19 H 2.412194 3.680474 3.009745 4.043137 2.655848 6 7 8 9 10 6 C 0.000000 7 C 1.406561 0.000000 8 C 2.431425 1.404027 0.000000 9 C 2.804980 2.426621 1.395222 0.000000 10 H 3.414201 3.890660 3.406502 2.159816 0.000000 11 H 2.164278 3.416756 3.887065 3.407976 2.481711 12 H 3.418647 2.164666 1.088908 2.154681 4.303847 13 H 3.893500 3.413744 2.157495 1.088663 2.485145 14 C 2.520543 1.490809 2.496491 3.782248 5.380398 15 C 1.479792 2.496793 3.783477 4.283776 4.660802 16 H 2.954333 2.158797 3.110071 4.333062 5.854113 17 H 3.436764 2.179819 2.668885 4.053403 5.908333 18 H 2.154819 2.962017 4.224146 4.782679 5.200778 19 H 2.164989 3.422788 4.588779 4.834009 4.732603 11 12 13 14 15 11 H 0.000000 12 H 4.975899 0.000000 13 H 4.304451 2.482235 0.000000 14 C 4.681853 2.698851 4.652495 0.000000 15 C 2.722978 4.657430 5.371925 2.906050 0.000000 16 H 5.040865 3.269223 5.185396 1.105421 3.094599 17 H 5.552240 2.436663 4.743167 1.099590 3.961282 18 H 3.306146 5.020139 5.843234 3.131465 1.105839 19 H 2.418140 5.546843 5.903980 3.980966 1.107131 16 17 18 19 16 H 0.000000 17 H 1.802791 0.000000 18 H 2.914247 4.229671 0.000000 19 H 4.198854 5.008015 1.755760 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 16 0 2.013802 -0.294338 -0.496701 2 8 0 1.532217 1.302311 -0.307635 3 8 0 3.264323 -0.495020 0.233778 4 6 0 -2.973634 -0.980157 -0.185786 5 6 0 -1.700010 -1.510025 0.015270 6 6 0 -0.603289 -0.654877 0.220476 7 6 0 -0.791669 0.738366 0.178066 8 6 0 -2.081309 1.262596 -0.004427 9 6 0 -3.166975 0.406332 -0.190935 10 1 0 -3.820672 -1.646231 -0.347361 11 1 0 -1.552112 -2.588263 0.006338 12 1 0 -2.237243 2.340242 0.004614 13 1 0 -4.166448 0.814684 -0.330547 14 6 0 0.341594 1.671840 0.436623 15 6 0 0.740602 -1.205910 0.503505 16 1 0 0.596163 1.716385 1.511410 17 1 0 0.173889 2.688678 0.053196 18 1 0 0.985846 -1.170847 1.581238 19 1 0 0.835571 -2.272547 0.222427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3899388 0.6881520 0.5609301 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 340.1129019897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003431 0.001016 -0.000286 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758552609597E-01 A.U. after 17 cycles NFock= 16 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 16 -0.000807323 -0.003296514 0.006348915 2 8 -0.012059004 0.004836874 0.003760466 3 8 -0.000804072 -0.000279761 0.000150396 4 6 -0.000387483 -0.000445992 -0.001486037 5 6 0.000768024 -0.000042875 -0.001594146 6 6 0.000672532 -0.000082888 0.000100464 7 6 -0.008033528 -0.000367247 0.005603676 8 6 -0.000356407 -0.001603263 -0.001932019 9 6 -0.000400875 0.000668514 0.000939188 10 1 -0.000050520 -0.000013888 0.000508289 11 1 -0.000253998 -0.000078482 0.001057210 12 1 0.000094944 0.000288213 -0.000774037 13 1 0.000053160 0.000103384 -0.000293814 14 6 0.017356754 -0.006622355 -0.005315829 15 6 0.004075469 0.000671715 -0.008312734 16 1 0.001914617 -0.000576122 0.000537611 17 1 -0.001684605 0.005263215 -0.000775425 18 1 0.000351352 0.001448705 -0.000134190 19 1 -0.000449039 0.000128767 0.001612014 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356754 RMS 0.003856964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020446765 RMS 0.003992364 Search for a saddle point. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.09561 0.00962 0.01059 0.01212 0.02131 Eigenvalues --- 0.02472 0.02598 0.02719 0.02823 0.03029 Eigenvalues --- 0.03707 0.04680 0.05538 0.06493 0.07590 Eigenvalues --- 0.08862 0.09772 0.10946 0.11037 0.11114 Eigenvalues --- 0.12125 0.13255 0.14845 0.15405 0.15608 Eigenvalues --- 0.16062 0.16458 0.17359 0.18674 0.21753 Eigenvalues --- 0.24328 0.27208 0.27474 0.27542 0.27774 Eigenvalues --- 0.28542 0.29066 0.29189 0.31113 0.33136 Eigenvalues --- 0.37005 0.45317 0.47043 0.51751 0.52449 Eigenvalues --- 0.53047 0.67659 0.73816 0.96201 6.31406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D18 D20 D4 1 0.38901 0.28697 0.27089 0.19623 -0.19266 A2 D22 D21 D13 D31 1 0.19130 -0.18379 -0.17590 -0.17195 -0.17144 RFO step: Lambda0=3.685167702D-07 Lambda=-1.04412414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03770144 RMS(Int)= 0.00066794 Iteration 2 RMS(Cart)= 0.00072651 RMS(Int)= 0.00006551 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006551 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17168 0.00257 0.00000 0.01293 0.01293 3.18461 R2 2.76293 -0.00057 0.00000 0.00246 0.00246 2.76539 R3 2.74372 -0.02045 0.00000 0.00000 0.00000 2.74372 R4 3.73060 0.00244 0.00000 0.01483 0.01480 3.74540 R5 2.63432 0.00137 0.00000 0.00097 0.00097 2.63530 R6 2.64546 0.00159 0.00000 0.00007 0.00009 2.64554 R7 2.05905 -0.00002 0.00000 -0.00031 -0.00031 2.05874 R8 2.65652 -0.00011 0.00000 0.00079 0.00077 2.65729 R9 2.05672 0.00009 0.00000 0.00071 0.00071 2.05743 R10 2.65801 -0.00328 0.00000 -0.00144 -0.00146 2.65655 R11 2.79640 0.00122 0.00000 -0.00209 -0.00209 2.79431 R12 2.65323 -0.00032 0.00000 -0.00161 -0.00162 2.65160 R13 2.81722 0.00335 0.00000 0.03007 0.03007 2.84729 R14 2.63659 0.00035 0.00000 0.00015 0.00016 2.63675 R15 2.05774 0.00030 0.00000 0.00152 0.00152 2.05925 R16 2.05728 0.00004 0.00000 0.00010 0.00010 2.05738 R17 2.08894 0.00091 0.00000 -0.00043 -0.00043 2.08851 R18 2.07792 0.00600 0.00000 0.02174 0.02181 2.09973 R19 2.08973 0.00004 0.00000 0.00727 0.00727 2.09700 R20 2.09217 -0.00049 0.00000 0.00225 0.00225 2.09442 A1 1.89622 0.00067 0.00000 -0.00681 -0.00681 1.88941 A2 2.13549 -0.00871 0.00000 -0.01036 -0.01016 2.12534 A3 2.65961 -0.00691 0.00000 0.00280 0.00269 2.66230 A4 2.09806 0.00014 0.00000 -0.00210 -0.00217 2.09589 A5 2.09356 -0.00012 0.00000 0.00057 0.00054 2.09410 A6 2.09154 -0.00003 0.00000 0.00165 0.00163 2.09317 A7 2.09741 -0.00096 0.00000 0.00357 0.00350 2.10091 A8 2.09385 0.00039 0.00000 -0.00329 -0.00326 2.09059 A9 2.09189 0.00057 0.00000 -0.00025 -0.00022 2.09167 A10 2.08710 0.00023 0.00000 -0.00206 -0.00235 2.08475 A11 2.10588 0.00523 0.00000 -0.00347 -0.00360 2.10228 A12 2.09006 -0.00542 0.00000 0.00496 0.00482 2.09488 A13 2.09068 0.00234 0.00000 0.00066 0.00056 2.09124 A14 2.10969 -0.01128 0.00000 -0.00441 -0.00436 2.10533 A15 2.07943 0.00910 0.00000 0.00397 0.00401 2.08345 A16 2.09782 -0.00142 0.00000 0.00270 0.00264 2.10046 A17 2.09436 0.00070 0.00000 -0.00127 -0.00125 2.09311 A18 2.09098 0.00071 0.00000 -0.00140 -0.00137 2.08961 A19 2.09424 -0.00022 0.00000 -0.00128 -0.00131 2.09293 A20 2.09297 0.00022 0.00000 0.00176 0.00177 2.09474 A21 2.09593 0.00000 0.00000 -0.00043 -0.00042 2.09550 A22 1.95530 -0.01111 0.00000 0.00907 0.00907 1.96437 A23 1.89632 -0.00263 0.00000 -0.00731 -0.00733 1.88900 A24 1.94864 0.00460 0.00000 0.00645 0.00644 1.95508 A25 1.98517 0.00019 0.00000 -0.00011 -0.00014 1.98503 A26 1.91441 -0.00117 0.00000 -0.00934 -0.00929 1.90512 A27 1.95627 -0.00062 0.00000 -0.01329 -0.01338 1.94289 A28 1.96936 0.00023 0.00000 -0.00445 -0.00453 1.96483 A29 1.83273 0.00007 0.00000 -0.01141 -0.01157 1.82116 D1 -1.96729 -0.00367 0.00000 0.06255 0.06241 -1.90489 D2 -2.35528 0.00526 0.00000 0.09149 0.09163 -2.26365 D3 -0.70220 -0.00193 0.00000 -0.02396 -0.02389 -0.72609 D4 1.45891 -0.00548 0.00000 -0.01482 -0.01478 1.44413 D5 0.00536 0.00042 0.00000 -0.01373 -0.01373 -0.00837 D6 -3.12849 0.00108 0.00000 -0.01755 -0.01751 3.13719 D7 3.13851 -0.00011 0.00000 0.00252 0.00250 3.14101 D8 0.00467 0.00055 0.00000 -0.00130 -0.00129 0.00339 D9 0.00839 -0.00075 0.00000 -0.00627 -0.00629 0.00211 D10 -3.12245 -0.00078 0.00000 -0.01211 -0.01212 -3.13457 D11 -3.12477 -0.00022 0.00000 -0.02249 -0.02250 3.13592 D12 0.02757 -0.00025 0.00000 -0.02833 -0.02833 -0.00076 D13 -0.03614 0.00130 0.00000 0.03585 0.03585 -0.00029 D14 3.08682 0.00358 0.00000 0.00015 0.00027 3.08709 D15 3.09771 0.00064 0.00000 0.03965 0.03962 3.13733 D16 -0.06251 0.00292 0.00000 0.00396 0.00404 -0.05847 D17 0.05317 -0.00261 0.00000 -0.03807 -0.03803 0.01513 D18 3.10570 -0.00005 0.00000 -0.03490 -0.03488 3.07081 D19 -3.06997 -0.00498 0.00000 -0.00261 -0.00252 -3.07249 D20 -0.01743 -0.00242 0.00000 0.00056 0.00063 -0.01680 D21 -1.75097 -0.00256 0.00000 0.06733 0.06728 -1.68370 D22 0.31376 -0.00274 0.00000 0.04036 0.04044 0.35420 D23 1.37196 -0.00021 0.00000 0.03149 0.03141 1.40337 D24 -2.84649 -0.00040 0.00000 0.00452 0.00457 -2.84192 D25 -0.03978 0.00234 0.00000 0.01822 0.01828 -0.02150 D26 3.09615 0.00155 0.00000 0.02440 0.02442 3.12057 D27 -3.09385 0.00086 0.00000 0.01554 0.01559 -3.07826 D28 0.04207 0.00007 0.00000 0.02172 0.02174 0.06381 D29 0.82654 -0.00975 0.00000 -0.01510 -0.01504 0.81149 D30 -1.30497 -0.00164 0.00000 -0.01685 -0.01686 -1.32183 D31 2.80023 -0.00395 0.00000 -0.00941 -0.00944 2.79080 D32 -2.40355 -0.00754 0.00000 -0.01211 -0.01208 -2.41563 D33 1.74812 0.00057 0.00000 -0.01387 -0.01389 1.73423 D34 -0.42985 -0.00174 0.00000 -0.00643 -0.00647 -0.43632 D35 0.00891 -0.00069 0.00000 0.00395 0.00395 0.01286 D36 3.13974 -0.00065 0.00000 0.00982 0.00980 -3.13365 D37 -3.12703 0.00010 0.00000 -0.00221 -0.00218 -3.12921 D38 0.00380 0.00014 0.00000 0.00365 0.00366 0.00746 Item Value Threshold Converged? Maximum Force 0.011277 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.209861 0.001800 NO RMS Displacement 0.037604 0.001200 NO Predicted change in Energy=-5.383031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.087727 -0.383687 -0.435122 2 8 0 1.635913 1.237713 -0.352083 3 8 0 3.280008 -0.570292 0.392601 4 6 0 -2.961149 -0.924945 -0.151337 5 6 0 -1.700297 -1.478639 0.068686 6 6 0 -0.573732 -0.648699 0.207923 7 6 0 -0.728089 0.746014 0.123171 8 6 0 -2.002872 1.295840 -0.080550 9 6 0 -3.114248 0.464667 -0.225036 10 1 0 -3.829558 -1.573936 -0.258824 11 1 0 -1.587541 -2.559835 0.129232 12 1 0 -2.127365 2.377424 -0.126880 13 1 0 -4.100107 0.896026 -0.390308 14 6 0 0.443559 1.663664 0.358488 15 6 0 0.752250 -1.229462 0.509585 16 1 0 0.693011 1.750271 1.431671 17 1 0 0.307539 2.680857 -0.067455 18 1 0 0.971064 -1.192346 1.596850 19 1 0 0.813386 -2.306122 0.253778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.685221 0.000000 3 O 1.463380 2.554698 0.000000 4 C 5.085729 5.084326 6.274846 0.000000 5 C 3.975156 4.322720 5.072814 1.394538 0.000000 6 C 2.750836 2.958833 3.858959 2.430049 1.406177 7 C 3.084920 2.460923 4.227303 2.802502 2.428423 8 C 4.436162 3.649365 5.622734 2.419751 2.794917 9 C 5.274882 4.814330 6.506852 1.399961 2.421150 10 H 6.038380 6.146986 7.209548 1.089438 2.156409 11 H 4.308330 5.004367 5.265043 2.153691 1.088744 12 H 5.048341 3.938517 6.180499 3.406088 3.884567 13 H 6.318937 5.746315 7.564994 2.161080 3.407169 14 C 2.743128 1.451914 3.610702 4.307303 3.814993 15 C 1.841549 2.758674 2.614909 3.784030 2.504289 16 H 3.159734 2.081720 3.627289 4.797456 4.243997 17 H 3.563100 1.981983 4.429130 4.867563 4.620752 18 H 2.455560 3.185208 2.677384 4.311608 3.090860 19 H 2.407132 3.688141 3.019371 4.039664 2.652845 6 7 8 9 10 6 C 0.000000 7 C 1.405786 0.000000 8 C 2.430409 1.403169 0.000000 9 C 2.807357 2.427789 1.395307 0.000000 10 H 3.416770 3.891940 3.406490 2.160720 0.000000 11 H 2.164819 3.415748 3.883650 3.406457 2.479763 12 H 3.418083 2.163792 1.089711 2.154580 4.304430 13 H 3.896072 3.414187 2.157359 1.088717 2.488211 14 C 2.530726 1.506723 2.512583 3.799485 5.396541 15 C 1.478686 2.498644 3.783663 4.284804 4.658549 16 H 2.976114 2.177206 3.124277 4.346571 5.861890 17 H 3.455201 2.202835 2.693778 4.079823 5.937630 18 H 2.147339 2.969190 4.224812 4.770192 5.160921 19 H 2.161771 3.421804 4.584454 4.830408 4.728191 11 12 13 14 15 11 H 0.000000 12 H 4.973282 0.000000 13 H 4.304171 2.481058 0.000000 14 C 4.692107 2.711952 4.668497 0.000000 15 C 2.718305 4.659066 5.373348 2.913469 0.000000 16 H 5.047205 3.282822 5.198396 1.105192 3.119705 17 H 5.576277 2.454457 4.766256 1.111130 3.977605 18 H 3.251213 5.031378 5.833256 3.157308 1.109686 19 H 2.417506 5.543332 5.900086 3.988350 1.108319 16 17 18 19 16 H 0.000000 17 H 1.806089 0.000000 18 H 2.960336 4.267538 0.000000 19 H 4.225665 5.022851 1.751914 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 16 0 2.036439 -0.298428 -0.491090 2 8 0 1.549317 1.306138 -0.323609 3 8 0 3.245532 -0.496343 0.309163 4 6 0 -2.993762 -0.970694 -0.159760 5 6 0 -1.717363 -1.504578 0.014912 6 6 0 -0.607867 -0.656073 0.177370 7 6 0 -0.795144 0.737098 0.162022 8 6 0 -2.085124 1.266015 0.003649 9 6 0 -3.179492 0.416885 -0.164333 10 1 0 -3.848807 -1.633975 -0.285591 11 1 0 -1.579165 -2.584494 0.021764 12 1 0 -2.234839 2.345366 0.011187 13 1 0 -4.177365 0.832434 -0.294230 14 6 0 0.358941 1.669660 0.423995 15 6 0 0.735536 -1.219357 0.431324 16 1 0 0.623231 1.710780 1.496333 17 1 0 0.193187 2.702554 0.049472 18 1 0 0.970545 -1.229048 1.515796 19 1 0 0.817051 -2.280858 0.123195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3962242 0.6839408 0.5570781 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 339.8110089229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001253 0.000464 0.001729 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762948979021E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 16 0.001775787 0.000583651 0.003068979 2 8 -0.014898889 0.001676194 0.004139144 3 8 -0.000472631 -0.000295491 -0.000135961 4 6 0.000002800 0.000045014 0.000029486 5 6 0.000623525 -0.000580691 -0.002536330 6 6 -0.001103779 0.000993273 0.001986968 7 6 0.001637298 0.005603432 0.005732861 8 6 0.000728633 -0.000083869 -0.002159906 9 6 -0.000098688 0.000254846 0.000077868 10 1 0.000066669 0.000013584 -0.000013182 11 1 -0.000021288 0.000044899 0.000433478 12 1 0.000106735 -0.000010324 -0.000284542 13 1 0.000042088 -0.000000196 0.000078872 14 6 0.010826265 -0.006106469 -0.008811669 15 6 0.002251661 -0.001317945 -0.003422260 16 1 0.000381463 -0.001363141 0.000247474 17 1 -0.001729418 -0.000837524 0.000861452 18 1 0.000013438 0.001087000 -0.000034538 19 1 -0.000131668 0.000293756 0.000741807 ------------------------------------------------------------------- Cartesian Forces: Max 0.014898889 RMS 0.003244422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015001485 RMS 0.002201868 Search for a saddle point. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.09895 -0.00011 0.01172 0.01229 0.02246 Eigenvalues --- 0.02496 0.02607 0.02722 0.02943 0.03300 Eigenvalues --- 0.03638 0.04708 0.05553 0.06485 0.07583 Eigenvalues --- 0.08863 0.09947 0.10946 0.11037 0.11114 Eigenvalues --- 0.12101 0.13310 0.14905 0.15443 0.15605 Eigenvalues --- 0.16120 0.16477 0.17503 0.18721 0.21770 Eigenvalues --- 0.24677 0.27210 0.27474 0.27552 0.27773 Eigenvalues --- 0.28543 0.29067 0.29189 0.31506 0.33179 Eigenvalues --- 0.37022 0.45325 0.47090 0.51777 0.52456 Eigenvalues --- 0.53053 0.67674 0.73845 0.96244 6.31175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D18 D4 D20 1 0.43912 0.36485 0.23398 -0.20423 0.19633 A2 A25 D29 D31 D30 1 0.18713 -0.18389 -0.17617 -0.17550 -0.16599 RFO step: Lambda0=1.175492373D-04 Lambda=-1.63175104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14636152 RMS(Int)= 0.02592811 Iteration 2 RMS(Cart)= 0.03616323 RMS(Int)= 0.00186245 Iteration 3 RMS(Cart)= 0.00114747 RMS(Int)= 0.00140702 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00140702 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140702 Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000965 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18461 -0.00007 0.00000 -0.03782 -0.03782 3.14678 R2 2.76539 -0.00042 0.00000 -0.00170 -0.00170 2.76369 R3 2.74372 -0.01500 0.00000 0.00000 0.00000 2.74372 R4 3.74540 -0.00062 0.00000 0.04474 0.04370 3.78910 R5 2.63530 0.00042 0.00000 0.00039 0.00031 2.63561 R6 2.64554 0.00063 0.00000 -0.00145 -0.00067 2.64487 R7 2.05874 -0.00006 0.00000 -0.00101 -0.00101 2.05773 R8 2.65729 -0.00021 0.00000 0.00009 -0.00080 2.65649 R9 2.05743 -0.00002 0.00000 0.00047 0.00047 2.05789 R10 2.65655 -0.00118 0.00000 0.00115 0.00043 2.65698 R11 2.79431 0.00133 0.00000 0.02900 0.02900 2.82331 R12 2.65160 -0.00077 0.00000 0.00064 0.00073 2.65233 R13 2.84729 -0.00716 0.00000 -0.08089 -0.08089 2.76640 R14 2.63675 0.00004 0.00000 0.00215 0.00296 2.63971 R15 2.05925 -0.00001 0.00000 -0.00129 -0.00129 2.05797 R16 2.05738 -0.00005 0.00000 -0.00104 -0.00104 2.05634 R17 2.08851 0.00022 0.00000 0.00054 0.00054 2.08905 R18 2.09973 -0.00003 0.00000 -0.02889 -0.02731 2.07243 R19 2.09700 0.00001 0.00000 0.00707 0.00707 2.10407 R20 2.09442 -0.00046 0.00000 0.00464 0.00464 2.09906 A1 1.88941 0.00087 0.00000 0.04709 0.04709 1.93651 A2 2.12534 -0.00036 0.00000 0.03655 0.04047 2.16580 A3 2.66230 -0.00089 0.00000 0.05076 0.04780 2.71010 A4 2.09589 0.00023 0.00000 -0.00007 -0.00289 2.09300 A5 2.09410 -0.00014 0.00000 -0.00122 -0.00004 2.09406 A6 2.09317 -0.00009 0.00000 0.00107 0.00225 2.09542 A7 2.10091 -0.00067 0.00000 0.00648 0.00189 2.10280 A8 2.09059 0.00038 0.00000 -0.00553 -0.00348 2.08711 A9 2.09167 0.00029 0.00000 -0.00083 0.00121 2.09288 A10 2.08475 0.00011 0.00000 -0.00992 -0.01517 2.06958 A11 2.10228 0.00165 0.00000 -0.03151 -0.02945 2.07283 A12 2.09488 -0.00169 0.00000 0.03866 0.04038 2.13526 A13 2.09124 0.00115 0.00000 0.00855 0.00420 2.09544 A14 2.10533 -0.00339 0.00000 0.02288 0.02436 2.12969 A15 2.08345 0.00236 0.00000 -0.02711 -0.02571 2.05774 A16 2.10046 -0.00073 0.00000 -0.00281 -0.00516 2.09530 A17 2.09311 0.00030 0.00000 0.00003 0.00117 2.09428 A18 2.08961 0.00043 0.00000 0.00279 0.00391 2.09352 A19 2.09293 -0.00007 0.00000 -0.00176 -0.00393 2.08900 A20 2.09474 0.00006 0.00000 0.00225 0.00277 2.09751 A21 2.09550 0.00002 0.00000 -0.00028 0.00024 2.09575 A22 1.96437 -0.00468 0.00000 -0.02797 -0.02821 1.93616 A23 1.88900 -0.00078 0.00000 0.01600 0.01645 1.90544 A24 1.95508 0.00187 0.00000 0.01731 0.01728 1.97236 A25 1.98503 -0.00390 0.00000 -0.04480 -0.04589 1.93914 A26 1.90512 0.00020 0.00000 0.00086 0.00167 1.90679 A27 1.94289 -0.00080 0.00000 -0.04087 -0.04154 1.90135 A28 1.96483 0.00037 0.00000 -0.03085 -0.03150 1.93333 A29 1.82116 0.00030 0.00000 -0.00322 -0.00465 1.81652 D1 -1.90489 -0.00062 0.00000 0.26113 0.25908 -1.64580 D2 -2.26365 0.00122 0.00000 0.38109 0.38314 -1.88051 D3 -0.72609 -0.00267 0.00000 -0.15832 -0.15729 -0.88338 D4 1.44413 -0.00404 0.00000 -0.14361 -0.14278 1.30135 D5 -0.00837 0.00046 0.00000 -0.06700 -0.06721 -0.07558 D6 3.13719 0.00044 0.00000 -0.10150 -0.10132 3.03587 D7 3.14101 0.00008 0.00000 -0.03435 -0.03467 3.10634 D8 0.00339 0.00006 0.00000 -0.06885 -0.06878 -0.06539 D9 0.00211 -0.00020 0.00000 -0.09255 -0.09290 -0.09079 D10 -3.13457 -0.00037 0.00000 -0.14405 -0.14412 3.00450 D11 3.13592 0.00017 0.00000 -0.12519 -0.12548 3.01044 D12 -0.00076 0.00001 0.00000 -0.17669 -0.17669 -0.17745 D13 -0.00029 -0.00002 0.00000 0.20567 0.20516 0.20486 D14 3.08709 0.00125 0.00000 0.14796 0.14940 -3.04670 D15 3.13733 0.00000 0.00000 0.24019 0.23936 -2.90649 D16 -0.05847 0.00127 0.00000 0.18247 0.18361 0.12513 D17 0.01513 -0.00064 0.00000 -0.18542 -0.18509 -0.16996 D18 3.07081 0.00109 0.00000 -0.12811 -0.12692 2.94390 D19 -3.07249 -0.00202 0.00000 -0.12575 -0.12496 3.08574 D20 -0.01680 -0.00029 0.00000 -0.06843 -0.06678 -0.08358 D21 -1.68370 -0.00152 0.00000 0.32486 0.32438 -1.35932 D22 0.35420 -0.00142 0.00000 0.27378 0.27448 0.62869 D23 1.40337 -0.00018 0.00000 0.26529 0.26458 1.66795 D24 -2.84192 -0.00008 0.00000 0.21420 0.21469 -2.62722 D25 -0.02150 0.00091 0.00000 0.02778 0.02845 0.00695 D26 3.12057 0.00074 0.00000 0.01439 0.01445 3.13502 D27 -3.07826 -0.00052 0.00000 -0.03126 -0.02978 -3.10804 D28 0.06381 -0.00069 0.00000 -0.04465 -0.04378 0.02003 D29 0.81149 -0.00419 0.00000 -0.00720 -0.00686 0.80463 D30 -1.32183 -0.00109 0.00000 -0.02040 -0.02011 -1.34194 D31 2.79080 0.00020 0.00000 -0.00014 -0.00014 2.79065 D32 -2.41563 -0.00252 0.00000 0.05159 0.05151 -2.36412 D33 1.73423 0.00058 0.00000 0.03839 0.03826 1.77250 D34 -0.43632 0.00187 0.00000 0.05865 0.05823 -0.37810 D35 0.01286 -0.00049 0.00000 0.11193 0.11195 0.12481 D36 -3.13365 -0.00033 0.00000 0.16346 0.16312 -2.97053 D37 -3.12921 -0.00032 0.00000 0.12530 0.12594 -3.00326 D38 0.00746 -0.00016 0.00000 0.17683 0.17712 0.18458 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.724005 0.001800 NO RMS Displacement 0.165493 0.001200 NO Predicted change in Energy=-1.595177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202503 -0.303205 -0.359592 2 8 0 1.580886 1.241333 -0.389654 3 8 0 3.267591 -0.419031 0.635908 4 6 0 -2.958765 -0.902434 -0.073309 5 6 0 -1.707141 -1.453183 0.201119 6 6 0 -0.554746 -0.648288 0.184612 7 6 0 -0.710406 0.748255 0.136457 8 6 0 -1.976249 1.306850 -0.099299 9 6 0 -3.085061 0.476318 -0.278226 10 1 0 -3.841649 -1.539555 -0.090673 11 1 0 -1.628686 -2.508733 0.457169 12 1 0 -2.096687 2.388756 -0.130276 13 1 0 -4.030708 0.894605 -0.617192 14 6 0 0.410913 1.662450 0.359933 15 6 0 0.778738 -1.298208 0.362258 16 1 0 0.680379 1.762913 1.427347 17 1 0 0.199450 2.655491 -0.054629 18 1 0 0.928899 -1.525784 1.441784 19 1 0 0.800239 -2.294038 -0.129349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.665205 0.000000 3 O 1.462481 2.579450 0.000000 4 C 5.203818 5.030332 6.285235 0.000000 5 C 4.113655 4.291916 5.099654 1.394704 0.000000 6 C 2.831548 2.908843 3.855708 2.431136 1.405753 7 C 3.136347 2.402069 4.175699 2.797122 2.417435 8 C 4.485754 3.569566 5.569295 2.418046 2.789346 9 C 5.345335 4.729558 6.480237 1.399607 2.418969 10 H 6.175164 6.101361 7.233587 1.088903 2.156091 11 H 4.495493 5.008138 5.326568 2.151909 1.088991 12 H 5.077625 3.861140 6.102965 3.402698 3.875830 13 H 6.352481 5.626897 7.520709 2.161994 3.403043 14 C 2.755233 1.451914 3.545325 4.256883 3.770748 15 C 1.881012 2.767324 2.653719 3.783555 2.495913 16 H 3.127116 2.093907 3.475761 4.753884 4.188933 17 H 3.585959 2.005106 4.398069 4.757467 4.536705 18 H 2.522245 3.381743 2.709947 4.218769 2.914315 19 H 2.445971 3.629878 3.192036 4.008717 2.665183 6 7 8 9 10 6 C 0.000000 7 C 1.406016 0.000000 8 C 2.433893 1.403555 0.000000 9 C 2.807392 2.425881 1.396876 0.000000 10 H 3.416704 3.884629 3.403206 2.161330 0.000000 11 H 2.165384 3.399127 3.871579 3.401817 2.477224 12 H 3.420580 2.164293 1.089030 2.157820 4.298615 13 H 3.886607 3.407904 2.158463 1.088168 2.497619 14 C 2.510526 1.463916 2.456804 3.746463 5.342300 15 C 1.494034 2.540974 3.819596 4.299780 4.648803 16 H 2.980573 2.151792 3.097792 4.329301 5.801674 17 H 3.397205 2.121768 2.560174 3.948012 5.824963 18 H 2.133468 3.092322 4.340350 4.804032 5.010663 19 H 2.154774 3.407088 4.547107 4.774159 4.702963 11 12 13 14 15 11 H 0.000000 12 H 4.954746 0.000000 13 H 4.301937 2.491989 0.000000 14 C 4.644156 2.656292 4.612196 0.000000 15 C 2.696307 4.701528 5.375735 2.983420 0.000000 16 H 4.951766 3.244991 5.208497 1.105476 3.242615 17 H 5.502111 2.312816 4.616430 1.096681 4.017599 18 H 2.911512 5.191259 5.890278 3.406398 1.113425 19 H 2.507942 5.506427 5.808914 4.005592 1.110773 16 17 18 19 16 H 0.000000 17 H 1.795617 0.000000 18 H 3.298105 4.500490 0.000000 19 H 4.347013 4.986418 1.753633 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 16 0 2.122858 -0.254050 -0.478849 2 8 0 1.485008 1.280050 -0.366646 3 8 0 3.216634 -0.436712 0.474639 4 6 0 -3.021977 -0.938323 -0.101809 5 6 0 -1.757610 -1.493896 0.092908 6 6 0 -0.614358 -0.676087 0.110382 7 6 0 -0.785467 0.717746 0.179882 8 6 0 -2.063038 1.277839 0.024719 9 6 0 -3.167962 0.450806 -0.190737 10 1 0 -3.898493 -1.582846 -0.146756 11 1 0 -1.661286 -2.565626 0.260291 12 1 0 -2.195267 2.357137 0.084863 13 1 0 -4.126959 0.883362 -0.468819 14 6 0 0.332362 1.624719 0.446168 15 6 0 0.730117 -1.321668 0.198402 16 1 0 0.630700 1.641961 1.510487 17 1 0 0.099266 2.645307 0.119401 18 1 0 0.912871 -1.633824 1.251434 19 1 0 0.747886 -2.274190 -0.372740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4102589 0.6778558 0.5539422 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 339.8617317076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009651 0.001896 0.000119 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713317935225E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011811787 -0.008173699 0.010324053 2 8 -0.008488253 0.007096811 0.002501537 3 8 -0.002957152 -0.000333468 -0.000156126 4 6 0.000009354 0.000450911 0.002718682 5 6 -0.001487955 -0.002045876 -0.002949832 6 6 0.006262825 -0.002330480 0.009117256 7 6 -0.017832118 -0.014753857 -0.002550294 8 6 -0.005615537 -0.004026586 -0.001550361 9 6 0.001072183 0.001333550 -0.003526831 10 1 0.000057989 -0.000156666 -0.001462229 11 1 0.000740251 -0.000769988 -0.003696152 12 1 -0.000252670 0.000031134 -0.001855607 13 1 -0.001298855 0.000560339 0.004185600 14 6 0.029112069 0.001831375 -0.001966545 15 6 -0.000714568 0.006444824 -0.004454559 16 1 0.002421026 -0.000989412 0.000748510 17 1 0.004323451 0.008882974 -0.002498419 18 1 0.004684414 0.003757417 -0.003365641 19 1 0.001775333 0.003190699 0.000436957 ------------------------------------------------------------------- Cartesian Forces: Max 0.029112069 RMS 0.006403670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048803598 RMS 0.012340580 Search for a saddle point. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.09880 0.00490 0.01166 0.01226 0.02238 Eigenvalues --- 0.02477 0.02595 0.02720 0.02943 0.03288 Eigenvalues --- 0.03644 0.04716 0.05546 0.06428 0.07471 Eigenvalues --- 0.08855 0.10000 0.10943 0.11032 0.11101 Eigenvalues --- 0.11737 0.13319 0.14907 0.15504 0.15582 Eigenvalues --- 0.16031 0.16530 0.17977 0.19100 0.21750 Eigenvalues --- 0.24849 0.27214 0.27471 0.27566 0.27805 Eigenvalues --- 0.28534 0.29075 0.29184 0.32012 0.33416 Eigenvalues --- 0.37103 0.45307 0.47292 0.51759 0.52434 Eigenvalues --- 0.52978 0.67726 0.73912 0.96131 6.30240 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D18 D20 D4 1 0.41934 0.34272 0.23809 0.19605 -0.19335 A2 A25 D29 D31 D37 1 0.19007 -0.17806 -0.17739 -0.17658 -0.17448 RFO step: Lambda0=3.557749365D-04 Lambda=-9.91023143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06865156 RMS(Int)= 0.00167638 Iteration 2 RMS(Cart)= 0.00226206 RMS(Int)= 0.00028515 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00028515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028515 Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14678 0.00256 0.00000 0.01433 0.01433 3.16112 R2 2.76369 -0.00223 0.00000 0.00441 0.00441 2.76809 R3 2.74372 -0.03467 0.00000 0.00000 0.00000 2.74372 R4 3.78910 0.00584 0.00000 -0.01882 -0.01901 3.77009 R5 2.63561 0.00345 0.00000 0.00065 0.00063 2.63624 R6 2.64487 0.00548 0.00000 0.00065 0.00079 2.64567 R7 2.05773 0.00007 0.00000 0.00054 0.00054 2.05827 R8 2.65649 0.00006 0.00000 0.00254 0.00237 2.65886 R9 2.05789 -0.00007 0.00000 -0.00145 -0.00145 2.05645 R10 2.65698 -0.01263 0.00000 0.00282 0.00270 2.65968 R11 2.82331 -0.00158 0.00000 -0.01986 -0.01986 2.80345 R12 2.65233 0.00153 0.00000 -0.00113 -0.00111 2.65123 R13 2.76640 0.01621 0.00000 0.09028 0.09028 2.85668 R14 2.63971 0.00066 0.00000 -0.00317 -0.00302 2.63669 R15 2.05797 0.00011 0.00000 0.00099 0.00099 2.05896 R16 2.05634 0.00004 0.00000 0.00017 0.00017 2.05651 R17 2.08905 0.00122 0.00000 -0.00290 -0.00290 2.08614 R18 2.07243 0.01045 0.00000 0.02281 0.02294 2.09536 R19 2.10407 -0.00340 0.00000 -0.00891 -0.00891 2.09516 R20 2.09906 -0.00302 0.00000 0.00174 0.00174 2.10080 A1 1.93651 0.00000 0.00000 -0.02390 -0.02390 1.91260 A2 2.16580 -0.02989 0.00000 -0.03897 -0.03898 2.12682 A3 2.71010 -0.03068 0.00000 -0.02718 -0.02723 2.68287 A4 2.09300 0.00193 0.00000 0.00495 0.00443 2.09742 A5 2.09406 -0.00087 0.00000 -0.00155 -0.00136 2.09270 A6 2.09542 -0.00099 0.00000 -0.00274 -0.00256 2.09286 A7 2.10280 -0.00588 0.00000 -0.00392 -0.00474 2.09806 A8 2.08711 0.00324 0.00000 0.00475 0.00515 2.09226 A9 2.09288 0.00266 0.00000 -0.00071 -0.00031 2.09258 A10 2.06958 0.00340 0.00000 0.01371 0.01269 2.08227 A11 2.07283 0.02291 0.00000 0.01562 0.01590 2.08873 A12 2.13526 -0.02573 0.00000 -0.02581 -0.02562 2.10964 A13 2.09544 0.00717 0.00000 -0.00447 -0.00523 2.09021 A14 2.12969 -0.04652 0.00000 -0.02967 -0.02941 2.10029 A15 2.05774 0.03942 0.00000 0.03350 0.03368 2.09142 A16 2.09530 -0.00653 0.00000 0.00601 0.00562 2.10092 A17 2.09428 0.00382 0.00000 -0.00111 -0.00092 2.09336 A18 2.09352 0.00269 0.00000 -0.00498 -0.00481 2.08872 A19 2.08900 0.00031 0.00000 0.00165 0.00130 2.09031 A20 2.09751 -0.00023 0.00000 -0.00165 -0.00153 2.09598 A21 2.09575 -0.00006 0.00000 0.00063 0.00075 2.09649 A22 1.93616 -0.04880 0.00000 0.00606 0.00593 1.94209 A23 1.90544 0.00685 0.00000 -0.00281 -0.00286 1.90258 A24 1.97236 0.00740 0.00000 -0.01756 -0.01753 1.95484 A25 1.93914 0.01931 0.00000 0.03367 0.03363 1.97277 A26 1.90679 -0.00264 0.00000 0.00395 0.00390 1.91069 A27 1.90135 0.00736 0.00000 0.03737 0.03719 1.93854 A28 1.93333 0.00309 0.00000 0.00256 0.00238 1.93571 A29 1.81652 0.00027 0.00000 0.00593 0.00557 1.82208 D1 -1.64580 -0.00176 0.00000 -0.05378 -0.05365 -1.69946 D2 -1.88051 0.00685 0.00000 -0.05739 -0.05752 -1.93803 D3 -0.88338 0.01608 0.00000 0.03858 0.03853 -0.84485 D4 1.30135 -0.00351 0.00000 0.01837 0.01826 1.31961 D5 -0.07558 0.00223 0.00000 0.03361 0.03348 -0.04211 D6 3.03587 0.00312 0.00000 0.03792 0.03802 3.07390 D7 3.10634 0.00053 0.00000 0.01499 0.01480 3.12114 D8 -0.06539 0.00141 0.00000 0.01929 0.01935 -0.04605 D9 -0.09079 0.00041 0.00000 0.03380 0.03360 -0.05719 D10 3.00450 0.00075 0.00000 0.04938 0.04936 3.05386 D11 3.01044 0.00212 0.00000 0.05247 0.05231 3.06275 D12 -0.17745 0.00246 0.00000 0.06804 0.06807 -0.10938 D13 0.20486 -0.00226 0.00000 -0.08874 -0.08881 0.11605 D14 -3.04670 0.00179 0.00000 -0.05534 -0.05465 -3.10135 D15 -2.90649 -0.00316 0.00000 -0.09316 -0.09346 -2.99995 D16 0.12513 0.00090 0.00000 -0.05976 -0.05929 0.06584 D17 -0.16996 -0.00076 0.00000 0.07860 0.07870 -0.09126 D18 2.94390 0.00270 0.00000 0.05146 0.05207 2.99597 D19 3.08574 -0.00828 0.00000 0.04107 0.04132 3.12706 D20 -0.08358 -0.00482 0.00000 0.01394 0.01469 -0.06888 D21 -1.35932 -0.00792 0.00000 -0.11456 -0.11462 -1.47394 D22 0.62869 -0.00174 0.00000 -0.08486 -0.08464 0.54405 D23 1.66795 -0.00161 0.00000 -0.07709 -0.07732 1.59064 D24 -2.62722 0.00456 0.00000 -0.04740 -0.04734 -2.67456 D25 0.00695 0.00241 0.00000 -0.01437 -0.01411 -0.00716 D26 3.13502 0.00107 0.00000 -0.02127 -0.02128 3.11374 D27 -3.10804 0.00042 0.00000 0.01262 0.01336 -3.09468 D28 0.02003 -0.00092 0.00000 0.00572 0.00619 0.02622 D29 0.80463 -0.01910 0.00000 0.02539 0.02534 0.82997 D30 -1.34194 0.00335 0.00000 0.03735 0.03737 -1.30457 D31 2.79065 -0.01334 0.00000 0.01954 0.01974 2.81039 D32 -2.36412 -0.01616 0.00000 -0.00173 -0.00190 -2.36602 D33 1.77250 0.00628 0.00000 0.01022 0.01013 1.78263 D34 -0.37810 -0.01041 0.00000 -0.00758 -0.00750 -0.38560 D35 0.12481 -0.00265 0.00000 -0.04308 -0.04300 0.08181 D36 -2.97053 -0.00299 0.00000 -0.05858 -0.05871 -3.02923 D37 -3.00326 -0.00132 0.00000 -0.03622 -0.03588 -3.03914 D38 0.18458 -0.00166 0.00000 -0.05172 -0.05158 0.13300 Item Value Threshold Converged? Maximum Force 0.046522 0.000450 NO RMS Force 0.011721 0.000300 NO Maximum Displacement 0.261850 0.001800 NO RMS Displacement 0.068841 0.001200 NO Predicted change in Energy=-5.328823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.130825 -0.349665 -0.387527 2 8 0 1.611956 1.240582 -0.398287 3 8 0 3.217139 -0.505131 0.582745 4 6 0 -2.962644 -0.919251 -0.098647 5 6 0 -1.705212 -1.467757 0.154613 6 6 0 -0.567827 -0.640658 0.198533 7 6 0 -0.728230 0.755705 0.125498 8 6 0 -2.001697 1.299538 -0.099995 9 6 0 -3.107410 0.463825 -0.260562 10 1 0 -3.837019 -1.566642 -0.150484 11 1 0 -1.607219 -2.535177 0.342346 12 1 0 -2.133607 2.380628 -0.131140 13 1 0 -4.072623 0.882548 -0.538665 14 6 0 0.450638 1.672903 0.358346 15 6 0 0.770163 -1.242799 0.417734 16 1 0 0.720776 1.736139 1.426854 17 1 0 0.291969 2.693937 -0.043891 18 1 0 0.970033 -1.387219 1.498673 19 1 0 0.819489 -2.266995 -0.011752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.672790 0.000000 3 O 1.464812 2.566428 0.000000 4 C 5.133353 5.067705 6.231012 0.000000 5 C 4.032273 4.317917 5.033834 1.395039 0.000000 6 C 2.776844 2.940530 3.806830 2.429214 1.407006 7 C 3.107931 2.446616 4.167100 2.801486 2.428811 8 C 4.458731 3.626423 5.564101 2.417942 2.794754 9 C 5.302546 4.784845 6.453678 1.400026 2.422713 10 H 6.095276 6.134595 7.171163 1.089190 2.155798 11 H 4.391144 5.016770 5.239590 2.154732 1.088225 12 H 5.070070 3.924324 6.121088 3.402581 3.882685 13 H 6.326449 5.697573 7.504921 2.161515 3.407228 14 C 2.733155 1.451915 3.528133 4.310290 3.814832 15 C 1.815912 2.746214 2.561070 3.782219 2.499464 16 H 3.103352 2.090674 3.459428 4.790181 4.215325 17 H 3.572532 1.995044 4.379878 4.863191 4.620371 18 H 2.445753 3.303916 2.581955 4.270406 2.994982 19 H 2.353075 3.616699 3.034191 4.016030 2.653408 6 7 8 9 10 6 C 0.000000 7 C 1.407443 0.000000 8 C 2.430939 1.402968 0.000000 9 C 2.807158 2.427907 1.395277 0.000000 10 H 3.415681 3.890249 3.403813 2.160381 0.000000 11 H 2.165692 3.413144 3.880247 3.407064 2.480515 12 H 3.418848 2.163636 1.089553 2.153874 4.299178 13 H 3.891942 3.412062 2.157555 1.088258 2.490929 14 C 2.532860 1.511688 2.522583 3.808493 5.397923 15 C 1.483522 2.514876 3.796673 4.290480 4.653372 16 H 2.969585 2.180458 3.151786 4.372776 5.845499 17 H 3.452179 2.196871 2.684847 4.071378 5.934007 18 H 2.147726 3.059711 4.313419 4.811113 5.085239 19 H 2.147984 3.398674 4.548300 4.789553 4.710925 11 12 13 14 15 11 H 0.000000 12 H 4.966529 0.000000 13 H 4.305258 2.483969 0.000000 14 C 4.684333 2.723746 4.678587 0.000000 15 C 2.707003 4.675720 5.374418 2.933759 0.000000 16 H 4.983961 3.315149 5.250577 1.103940 3.145605 17 H 5.576713 2.447283 4.751378 1.108819 3.992449 18 H 3.049119 5.146410 5.893298 3.306730 1.108708 19 H 2.467026 5.507760 5.842090 3.974396 1.111696 16 17 18 19 16 H 0.000000 17 H 1.806749 0.000000 18 H 3.134111 4.415326 0.000000 19 H 4.254928 4.989003 1.754438 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 16 0 2.070226 -0.279998 -0.491068 2 8 0 1.527107 1.297666 -0.371803 3 8 0 3.183637 -0.487520 0.437870 4 6 0 -3.004752 -0.956175 -0.118652 5 6 0 -1.732958 -1.500186 0.062250 6 6 0 -0.607536 -0.659209 0.138736 7 6 0 -0.791020 0.735808 0.172743 8 6 0 -2.078049 1.272851 0.019577 9 6 0 -3.174713 0.432368 -0.174623 10 1 0 -3.870224 -1.612880 -0.196321 11 1 0 -1.613881 -2.576659 0.168369 12 1 0 -2.227164 2.350906 0.071421 13 1 0 -4.153091 0.853778 -0.397102 14 6 0 0.379405 1.653502 0.443192 15 6 0 0.744710 -1.252832 0.279734 16 1 0 0.676236 1.642919 1.506425 17 1 0 0.194810 2.698391 0.121307 18 1 0 0.974788 -1.472594 1.341809 19 1 0 0.798438 -2.241830 -0.225108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3952833 0.6853133 0.5585286 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 340.1353786542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003415 -0.001204 0.000981 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753130435908E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 16 0.007226197 0.003876258 0.002118942 2 8 -0.014720834 0.005118285 0.004694775 3 8 0.002618658 0.000867719 -0.000415363 4 6 -0.000159665 -0.000110030 0.000984528 5 6 0.000338397 0.000970513 -0.001761415 6 6 -0.000303483 0.002626425 0.005777446 7 6 0.004194628 0.003703149 0.003387848 8 6 0.001536982 0.000354269 -0.000073746 9 6 0.000647832 -0.000755277 -0.002422049 10 1 0.000019786 -0.000105223 -0.000753750 11 1 0.000341790 -0.000429433 -0.002243982 12 1 0.000433117 0.000079249 -0.001732659 13 1 -0.000759677 0.000340196 0.002848505 14 6 0.006103642 -0.008575405 -0.009973258 15 6 -0.007885557 -0.006556135 -0.004388656 16 1 0.000839202 -0.001225347 0.000152319 17 1 -0.000099101 -0.000298362 0.000402114 18 1 0.000864985 0.001947324 0.001200397 19 1 -0.001236900 -0.001828174 0.002198003 ------------------------------------------------------------------- Cartesian Forces: Max 0.014720834 RMS 0.003776435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030027890 RMS 0.006671572 Search for a saddle point. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.11842 -0.01545 0.01176 0.01239 0.02026 Eigenvalues --- 0.02465 0.02611 0.02721 0.02928 0.03325 Eigenvalues --- 0.03625 0.04717 0.05548 0.06432 0.07475 Eigenvalues --- 0.08859 0.09934 0.10945 0.11037 0.11107 Eigenvalues --- 0.11874 0.13340 0.14946 0.15491 0.15588 Eigenvalues --- 0.16053 0.16547 0.17956 0.19085 0.21782 Eigenvalues --- 0.25038 0.27218 0.27473 0.27635 0.28038 Eigenvalues --- 0.28572 0.29073 0.29189 0.32672 0.34232 Eigenvalues --- 0.37382 0.45433 0.47324 0.51844 0.52469 Eigenvalues --- 0.53036 0.67828 0.74813 0.97742 6.33931 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D18 D2 D22 D21 1 0.30416 0.25805 0.23723 -0.22512 -0.22222 D15 D13 D38 D37 D36 1 -0.21174 -0.20435 -0.19932 -0.18918 -0.17850 RFO step: Lambda0=1.093680194D-03 Lambda=-1.73118233D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07300923 RMS(Int)= 0.02717209 Iteration 2 RMS(Cart)= 0.04184826 RMS(Int)= 0.00351479 Iteration 3 RMS(Cart)= 0.00333104 RMS(Int)= 0.00099341 Iteration 4 RMS(Cart)= 0.00001157 RMS(Int)= 0.00099340 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099340 Iteration 1 RMS(Cart)= 0.00036244 RMS(Int)= 0.00006257 Iteration 2 RMS(Cart)= 0.00005237 RMS(Int)= 0.00006632 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00006744 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00006762 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16112 -0.00145 0.00000 0.07648 0.07648 3.23759 R2 2.76809 0.00157 0.00000 -0.01146 -0.01146 2.75663 R3 2.74372 -0.00102 0.00000 0.00000 0.00000 2.74372 R4 3.77009 -0.00844 0.00000 -0.04713 -0.04908 3.72101 R5 2.63624 -0.00221 0.00000 -0.00590 -0.00612 2.63013 R6 2.64567 -0.00323 0.00000 0.00179 0.00163 2.64730 R7 2.05827 0.00008 0.00000 0.00152 0.00152 2.05979 R8 2.65886 0.00048 0.00000 0.00443 0.00437 2.66323 R9 2.05645 0.00006 0.00000 0.00204 0.00204 2.05849 R10 2.65968 0.00583 0.00000 -0.01651 -0.01635 2.64333 R11 2.80345 -0.00498 0.00000 -0.02019 -0.02019 2.78326 R12 2.65123 0.00073 0.00000 0.00365 0.00385 2.65507 R13 2.85668 0.00093 0.00000 -0.08133 -0.08133 2.77535 R14 2.63669 -0.00073 0.00000 0.00239 0.00246 2.63915 R15 2.05896 0.00008 0.00000 -0.00356 -0.00356 2.05539 R16 2.05651 0.00008 0.00000 0.00126 0.00126 2.05777 R17 2.08614 0.00028 0.00000 0.01038 0.01038 2.09653 R18 2.09536 0.00280 0.00000 0.01568 0.01678 2.11214 R19 2.09516 0.00107 0.00000 0.00758 0.00758 2.10274 R20 2.10080 0.00078 0.00000 -0.01062 -0.01062 2.09018 A1 1.91260 -0.00160 0.00000 -0.04228 -0.04228 1.87032 A2 2.12682 0.01066 0.00000 -0.08826 -0.08875 2.03808 A3 2.68287 0.01584 0.00000 -0.07266 -0.07302 2.60985 A4 2.09742 -0.00144 0.00000 0.00154 0.00108 2.09850 A5 2.09270 0.00074 0.00000 0.00315 0.00332 2.09602 A6 2.09286 0.00071 0.00000 -0.00439 -0.00421 2.08865 A7 2.09806 0.00333 0.00000 0.01358 0.01282 2.11088 A8 2.09226 -0.00165 0.00000 -0.00334 -0.00364 2.08862 A9 2.09258 -0.00167 0.00000 -0.00901 -0.00928 2.08329 A10 2.08227 -0.00045 0.00000 -0.02357 -0.02500 2.05727 A11 2.08873 -0.01267 0.00000 0.01529 0.01382 2.10256 A12 2.10964 0.01317 0.00000 0.01496 0.01348 2.12312 A13 2.09021 -0.00594 0.00000 0.03798 0.03639 2.12659 A14 2.10029 0.02742 0.00000 0.02196 0.01999 2.12027 A15 2.09142 -0.02150 0.00000 -0.06484 -0.06605 2.02537 A16 2.10092 0.00486 0.00000 -0.02331 -0.02316 2.07776 A17 2.09336 -0.00260 0.00000 0.00716 0.00706 2.10043 A18 2.08872 -0.00225 0.00000 0.01609 0.01605 2.10476 A19 2.09031 -0.00017 0.00000 0.00411 0.00356 2.09387 A20 2.09598 0.00009 0.00000 -0.00315 -0.00354 2.09244 A21 2.09649 0.00008 0.00000 0.00053 0.00013 2.09662 A22 1.94209 0.03003 0.00000 0.05668 0.05514 1.99724 A23 1.90258 -0.01041 0.00000 -0.05118 -0.05187 1.85071 A24 1.95484 -0.00142 0.00000 0.01980 0.02029 1.97513 A25 1.97277 -0.01230 0.00000 0.06004 0.05905 2.03182 A26 1.91069 -0.00007 0.00000 -0.05633 -0.05796 1.85273 A27 1.93854 -0.00050 0.00000 0.01017 0.00984 1.94839 A28 1.93571 -0.00075 0.00000 0.02953 0.02920 1.96491 A29 1.82208 -0.00002 0.00000 0.01802 0.01740 1.83949 D1 -1.69946 -0.00625 0.00000 -0.36395 -0.36185 -2.06130 D2 -1.93803 0.00044 0.00000 -0.35812 -0.36022 -2.29825 D3 -0.84485 -0.01667 0.00000 0.09305 0.09310 -0.75175 D4 1.31961 -0.00541 0.00000 0.12071 0.11842 1.43802 D5 -0.04211 0.00066 0.00000 0.02173 0.02259 -0.01952 D6 3.07390 0.00109 0.00000 0.07769 0.07817 -3.13112 D7 3.12114 0.00028 0.00000 0.00566 0.00614 3.12728 D8 -0.04605 0.00072 0.00000 0.06162 0.06172 0.01567 D9 -0.05719 0.00060 0.00000 0.03579 0.03621 -0.02098 D10 3.05386 0.00099 0.00000 0.09167 0.09121 -3.13811 D11 3.06275 0.00097 0.00000 0.05195 0.05268 3.11543 D12 -0.10938 0.00137 0.00000 0.10783 0.10768 -0.00170 D13 0.11605 -0.00139 0.00000 -0.09322 -0.09283 0.02322 D14 -3.10135 -0.00009 0.00000 0.00706 0.00614 -3.09521 D15 -2.99995 -0.00183 0.00000 -0.14927 -0.14832 3.13492 D16 0.06584 -0.00052 0.00000 -0.04899 -0.04935 0.01649 D17 -0.09126 0.00127 0.00000 0.10396 0.10447 0.01321 D18 2.99597 0.00006 0.00000 -0.00244 -0.00592 2.99006 D19 3.12706 0.00111 0.00000 0.00245 0.00428 3.13135 D20 -0.06888 -0.00010 0.00000 -0.10394 -0.10610 -0.17499 D21 -1.47394 -0.00249 0.00000 -0.21468 -0.21536 -1.68930 D22 0.54405 -0.00328 0.00000 -0.16825 -0.16845 0.37560 D23 1.59064 -0.00180 0.00000 -0.11449 -0.11429 1.47634 D24 -2.67456 -0.00258 0.00000 -0.06806 -0.06738 -2.74194 D25 -0.00716 0.00014 0.00000 -0.04474 -0.04567 -0.05283 D26 3.11374 0.00040 0.00000 -0.04777 -0.04823 3.06551 D27 -3.09468 -0.00019 0.00000 0.05841 0.05655 -3.03813 D28 0.02622 0.00006 0.00000 0.05537 0.05400 0.08022 D29 0.82997 0.00356 0.00000 0.09332 0.09138 0.92135 D30 -1.30457 -0.00369 0.00000 0.10434 0.10303 -1.20154 D31 2.81039 0.00710 0.00000 0.11728 0.11756 2.92796 D32 -2.36602 0.00283 0.00000 -0.00995 -0.00991 -2.37593 D33 1.78263 -0.00442 0.00000 0.00107 0.00174 1.78437 D34 -0.38560 0.00637 0.00000 0.01401 0.01627 -0.36932 D35 0.08181 -0.00094 0.00000 -0.02487 -0.02570 0.05611 D36 -3.02923 -0.00133 0.00000 -0.08070 -0.08077 -3.11001 D37 -3.03914 -0.00118 0.00000 -0.02174 -0.02304 -3.06218 D38 0.13300 -0.00158 0.00000 -0.07757 -0.07810 0.05489 Item Value Threshold Converged? Maximum Force 0.030182 0.000450 NO RMS Force 0.006709 0.000300 NO Maximum Displacement 0.500523 0.001800 NO RMS Displacement 0.097545 0.001200 NO Predicted change in Energy=-8.651543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.084202 -0.336943 -0.371172 2 8 0 1.624391 1.312965 -0.330676 3 8 0 3.365508 -0.443729 0.317879 4 6 0 -2.968159 -0.907934 -0.122876 5 6 0 -1.726113 -1.475126 0.146805 6 6 0 -0.570292 -0.674931 0.246555 7 6 0 -0.717029 0.707768 0.094172 8 6 0 -1.970561 1.299376 -0.135379 9 6 0 -3.091818 0.478936 -0.277118 10 1 0 -3.850879 -1.541378 -0.210281 11 1 0 -1.638816 -2.555493 0.255290 12 1 0 -2.067468 2.381804 -0.179847 13 1 0 -4.066871 0.917002 -0.484792 14 6 0 0.391675 1.631433 0.367212 15 6 0 0.747643 -1.291700 0.474374 16 1 0 0.655231 1.690982 1.443240 17 1 0 0.257241 2.685681 0.021185 18 1 0 1.026747 -1.277113 1.551424 19 1 0 0.774870 -2.357088 0.178392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.713261 0.000000 3 O 1.458747 2.556969 0.000000 4 C 5.090583 5.105594 6.365933 0.000000 5 C 4.010269 4.384896 5.197851 1.391803 0.000000 6 C 2.746299 3.016879 3.943230 2.437322 1.409321 7 C 3.025700 2.455403 4.247717 2.779423 2.405421 8 C 4.378839 3.600278 5.631828 2.422307 2.799508 9 C 5.240772 4.789687 6.549992 1.400888 2.421409 10 H 6.058196 6.175787 7.318472 1.089993 2.155581 11 H 4.378959 5.094786 5.432010 2.150492 1.089304 12 H 4.966342 3.846425 6.143989 3.411284 3.885760 13 H 6.278614 5.707101 7.598430 2.160681 3.405927 14 C 2.698955 1.451914 3.626626 4.239936 3.766207 15 C 1.847403 2.863751 2.756223 3.783011 2.502082 16 H 3.073521 2.056440 3.628916 4.726102 4.168427 17 H 3.553588 1.969074 4.420697 4.830945 4.611052 18 H 2.387154 3.256989 2.772357 4.347281 3.096837 19 H 2.469283 3.801332 3.223633 4.025056 2.652125 6 7 8 9 10 6 C 0.000000 7 C 1.398789 0.000000 8 C 2.450411 1.405004 0.000000 9 C 2.822010 2.414508 1.396578 0.000000 10 H 3.423694 3.869415 3.407505 2.159238 0.000000 11 H 2.162946 3.394779 3.888790 3.406234 2.477581 12 H 3.430304 2.168218 1.087667 2.163253 4.309621 13 H 3.910906 3.405940 2.159356 1.088926 2.483071 14 C 2.501850 1.468649 2.437831 3.725337 5.329118 15 C 1.472840 2.507526 3.804484 4.294339 4.655910 16 H 2.920874 2.160970 3.088718 4.297566 5.786822 17 H 3.468331 2.206053 2.628585 4.021805 5.899005 18 H 2.148450 3.017298 4.297377 4.836306 5.192752 19 H 2.154938 3.409721 4.583183 4.816824 4.713173 11 12 13 14 15 11 H 0.000000 12 H 4.974936 0.000000 13 H 4.301325 2.497248 0.000000 14 C 4.654651 2.628634 4.595102 0.000000 15 C 2.709310 4.674129 5.383113 2.946676 0.000000 16 H 4.970556 3.244185 5.158934 1.109435 3.137456 17 H 5.578508 2.353090 4.699169 1.117697 4.033043 18 H 3.227917 5.095011 5.908068 3.203953 1.112721 19 H 2.423047 5.537537 5.882341 4.011333 1.106074 16 17 18 19 16 H 0.000000 17 H 1.780468 0.000000 18 H 2.993211 4.317118 0.000000 19 H 4.242761 5.071704 1.764938 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 16 0 2.023172 -0.296568 -0.442407 2 8 0 1.554332 1.343377 -0.281062 3 8 0 3.316849 -0.441169 0.215948 4 6 0 -3.020639 -0.919180 -0.148532 5 6 0 -1.770752 -1.494653 0.060581 6 6 0 -0.618152 -0.694959 0.195444 7 6 0 -0.775727 0.693850 0.140771 8 6 0 -2.036546 1.290850 -0.026443 9 6 0 -3.155197 0.474081 -0.205163 10 1 0 -3.900960 -1.551420 -0.264257 11 1 0 -1.675166 -2.579264 0.093208 12 1 0 -2.140644 2.373064 0.005090 13 1 0 -4.136292 0.918388 -0.365792 14 6 0 0.332036 1.604517 0.457756 15 6 0 0.707179 -1.316483 0.358116 16 1 0 0.613857 1.592108 1.530728 17 1 0 0.185355 2.679004 0.187185 18 1 0 1.004831 -1.373707 1.428759 19 1 0 0.735601 -2.358878 -0.010670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4171027 0.6820881 0.5534484 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 339.5438103685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002004 -0.000909 0.002333 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.678500796547E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 16 0.008796414 0.001953103 -0.028289842 2 8 -0.016490200 -0.015019435 0.009814074 3 8 -0.008726232 -0.002819125 0.008904767 4 6 -0.000747326 0.000618014 -0.000157063 5 6 0.002536562 -0.004285972 -0.003646460 6 6 -0.008370299 -0.004216881 -0.006596085 7 6 -0.010626095 0.005891116 0.007368143 8 6 -0.007194238 -0.009631262 -0.002413804 9 6 -0.000317431 0.003693953 0.001471037 10 1 0.000296894 -0.000093392 0.000062686 11 1 -0.000363847 -0.000074263 0.001008523 12 1 -0.000301115 0.000052469 -0.002188668 13 1 0.000130808 0.000010006 -0.000050029 14 6 0.038236820 0.018715858 -0.001758660 15 6 0.011618434 0.010446370 0.014871299 16 1 -0.002160112 -0.001710084 0.001902059 17 1 -0.004871461 -0.002777579 -0.000154960 18 1 -0.004750264 -0.003675122 0.002022757 19 1 0.003302687 0.002922226 -0.002169775 ------------------------------------------------------------------- Cartesian Forces: Max 0.038236820 RMS 0.008955210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040501354 RMS 0.011068995 Search for a saddle point. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 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 --- -0.04828 -0.01820 0.00505 0.01200 0.01400 Eigenvalues --- 0.02415 0.02610 0.02720 0.02939 0.03566 Eigenvalues --- 0.04177 0.04843 0.05548 0.06386 0.07623 Eigenvalues --- 0.08856 0.10929 0.10990 0.11084 0.11118 Eigenvalues --- 0.12521 0.13418 0.14966 0.15450 0.15603 Eigenvalues --- 0.16323 0.16600 0.17845 0.19846 0.21778 Eigenvalues --- 0.25063 0.27213 0.27472 0.27660 0.27907 Eigenvalues --- 0.28535 0.29066 0.29188 0.32236 0.33936 Eigenvalues --- 0.37351 0.45476 0.47563 0.51849 0.52487 Eigenvalues --- 0.53054 0.67979 0.80064 0.97668 6.32065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D4 D38 1 0.53000 0.37016 -0.24769 -0.23585 -0.22338 D36 D15 A25 R4 D37 1 -0.20735 -0.19577 -0.18590 0.17073 -0.16972 RFO step: Lambda0=1.049181729D-04 Lambda=-1.82481020D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11186894 RMS(Int)= 0.01244450 Iteration 2 RMS(Cart)= 0.01754227 RMS(Int)= 0.00167289 Iteration 3 RMS(Cart)= 0.00035559 RMS(Int)= 0.00166542 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00166542 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166542 Iteration 1 RMS(Cart)= 0.00042282 RMS(Int)= 0.00007342 Iteration 2 RMS(Cart)= 0.00006224 RMS(Int)= 0.00007789 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00007925 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00007947 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23759 0.00131 0.00000 -0.06295 -0.06295 3.17465 R2 2.75663 -0.00325 0.00000 0.01318 0.01318 2.76982 R3 2.74372 -0.01005 0.00000 0.00000 0.00000 2.74372 R4 3.72101 0.00638 0.00000 -0.03587 -0.03781 3.68320 R5 2.63013 0.00307 0.00000 0.00729 0.00702 2.63715 R6 2.64730 0.00432 0.00000 -0.00331 -0.00396 2.64334 R7 2.05979 -0.00019 0.00000 -0.00013 -0.00013 2.05966 R8 2.66323 -0.00080 0.00000 -0.00850 -0.00812 2.65511 R9 2.05849 0.00014 0.00000 -0.00164 -0.00164 2.05684 R10 2.64333 -0.00500 0.00000 0.01472 0.01539 2.65871 R11 2.78326 0.00732 0.00000 0.00561 0.00561 2.78887 R12 2.65507 0.00231 0.00000 -0.00633 -0.00608 2.64900 R13 2.77535 0.00834 0.00000 0.05215 0.05215 2.82749 R14 2.63915 -0.00020 0.00000 0.00003 -0.00036 2.63879 R15 2.05539 0.00017 0.00000 0.00310 0.00310 2.05849 R16 2.05777 -0.00010 0.00000 -0.00038 -0.00038 2.05740 R17 2.09653 0.00124 0.00000 -0.01063 -0.01063 2.08589 R18 2.11214 -0.00778 0.00000 -0.00353 -0.00287 2.10927 R19 2.10274 0.00072 0.00000 -0.00914 -0.00914 2.09360 R20 2.09018 -0.00215 0.00000 0.00796 0.00796 2.09814 A1 1.87032 0.00324 0.00000 0.02481 0.02481 1.89513 A2 2.03808 0.01678 0.00000 0.09235 0.09272 2.13079 A3 2.60985 0.00319 0.00000 0.07492 0.06959 2.67944 A4 2.09850 0.00110 0.00000 0.00405 0.00381 2.10231 A5 2.09602 -0.00081 0.00000 -0.00705 -0.00698 2.08904 A6 2.08865 -0.00030 0.00000 0.00307 0.00314 2.09179 A7 2.11088 -0.00547 0.00000 -0.01147 -0.01105 2.09984 A8 2.08862 0.00262 0.00000 0.00131 0.00045 2.08907 A9 2.08329 0.00292 0.00000 0.01155 0.01073 2.09402 A10 2.05727 0.00597 0.00000 0.01934 0.01832 2.07559 A11 2.10256 0.01589 0.00000 0.01439 0.01059 2.11315 A12 2.12312 -0.02177 0.00000 -0.03092 -0.03427 2.08885 A13 2.12659 -0.00014 0.00000 -0.02137 -0.02194 2.10465 A14 2.12027 -0.03996 0.00000 0.01130 0.00824 2.12851 A15 2.02537 0.04050 0.00000 0.02712 0.02411 2.04948 A16 2.07776 -0.00200 0.00000 0.01392 0.01448 2.09224 A17 2.10043 0.00164 0.00000 -0.00193 -0.00226 2.09817 A18 2.10476 0.00040 0.00000 -0.01169 -0.01201 2.09275 A19 2.09387 0.00052 0.00000 -0.00216 -0.00280 2.09107 A20 2.09244 -0.00018 0.00000 0.00396 0.00381 2.09625 A21 2.09662 -0.00032 0.00000 -0.00081 -0.00096 2.09566 A22 1.99724 -0.03316 0.00000 -0.03615 -0.03692 1.96031 A23 1.85071 0.02150 0.00000 0.04036 0.03914 1.88985 A24 1.97513 -0.00613 0.00000 -0.01338 -0.01253 1.96260 A25 2.03182 0.00238 0.00000 -0.02822 -0.02569 2.00613 A26 1.85273 0.00805 0.00000 0.06953 0.06587 1.91860 A27 1.94839 -0.00625 0.00000 0.01432 0.01434 1.96272 A28 1.96491 0.00481 0.00000 -0.00507 -0.00505 1.95986 A29 1.83949 -0.00042 0.00000 -0.02256 -0.02254 1.81695 D1 -2.06130 0.03824 0.00000 0.13906 0.14489 -1.91641 D2 -2.29825 -0.00582 0.00000 -0.01143 -0.01725 -2.31551 D3 -0.75175 0.03471 0.00000 0.03814 0.03482 -0.71693 D4 1.43802 0.02076 0.00000 0.02720 0.02274 1.46076 D5 -0.01952 -0.00025 0.00000 0.01864 0.01785 -0.00166 D6 -3.13112 -0.00310 0.00000 -0.03551 -0.03643 3.11564 D7 3.12728 0.00107 0.00000 0.00325 0.00299 3.13027 D8 0.01567 -0.00177 0.00000 -0.05090 -0.05129 -0.03561 D9 -0.02098 0.00151 0.00000 0.02934 0.02938 0.00840 D10 -3.13811 0.00042 0.00000 -0.01707 -0.01689 3.12818 D11 3.11543 0.00019 0.00000 0.04463 0.04423 -3.12352 D12 -0.00170 -0.00090 0.00000 -0.00178 -0.00204 -0.00374 D13 0.02322 -0.00232 0.00000 -0.04630 -0.04623 -0.02301 D14 -3.09521 -0.00643 0.00000 -0.18102 -0.18328 3.00470 D15 3.13492 0.00051 0.00000 0.00752 0.00803 -3.14024 D16 0.01649 -0.00360 0.00000 -0.12720 -0.12902 -0.11253 D17 0.01321 0.00379 0.00000 0.02750 0.02822 0.04142 D18 2.99006 0.01043 0.00000 0.15733 0.15662 -3.13650 D19 3.13135 0.00848 0.00000 0.16454 0.16393 -2.98791 D20 -0.17499 0.01513 0.00000 0.29438 0.29234 0.11735 D21 -1.68930 0.00765 0.00000 -0.06040 -0.06130 -1.75060 D22 0.37560 0.00607 0.00000 -0.08278 -0.08370 0.29191 D23 1.47634 0.00298 0.00000 -0.20100 -0.20009 1.27626 D24 -2.74194 0.00141 0.00000 -0.22338 -0.22248 -2.96442 D25 -0.05283 -0.00264 0.00000 0.01833 0.01773 -0.03511 D26 3.06551 -0.00035 0.00000 0.03273 0.03245 3.09796 D27 -3.03813 -0.00197 0.00000 -0.10374 -0.10384 3.14122 D28 0.08022 0.00032 0.00000 -0.08934 -0.08911 -0.00889 D29 0.92135 0.00720 0.00000 -0.20800 -0.21073 0.71062 D30 -1.20154 0.00904 0.00000 -0.22347 -0.22488 -1.42642 D31 2.92796 0.00116 0.00000 -0.28518 -0.28408 2.64388 D32 -2.37593 0.01035 0.00000 -0.08958 -0.09029 -2.46621 D33 1.78437 0.01219 0.00000 -0.10505 -0.10443 1.67993 D34 -0.36932 0.00432 0.00000 -0.16677 -0.16363 -0.53296 D35 0.05611 -0.00010 0.00000 -0.04656 -0.04621 0.00989 D36 -3.11001 0.00099 0.00000 0.00003 0.00011 -3.10989 D37 -3.06218 -0.00242 0.00000 -0.06113 -0.06103 -3.12321 D38 0.05489 -0.00133 0.00000 -0.01454 -0.01470 0.04019 Item Value Threshold Converged? Maximum Force 0.040501 0.000450 NO RMS Force 0.011071 0.000300 NO Maximum Displacement 0.436063 0.001800 NO RMS Displacement 0.124306 0.001200 NO Predicted change in Energy=-1.309593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.080380 -0.403434 -0.395605 2 8 0 1.616405 1.211102 -0.380179 3 8 0 3.292401 -0.548900 0.415683 4 6 0 -2.953750 -0.919822 -0.176708 5 6 0 -1.691250 -1.487301 0.000870 6 6 0 -0.563898 -0.667656 0.177937 7 6 0 -0.726464 0.729461 0.144898 8 6 0 -1.999062 1.296000 -0.011757 9 6 0 -3.112466 0.469936 -0.178618 10 1 0 -3.819830 -1.564961 -0.323790 11 1 0 -1.585377 -2.570315 0.024535 12 1 0 -2.123157 2.378096 0.004213 13 1 0 -4.098113 0.906825 -0.330124 14 6 0 0.427871 1.665346 0.319181 15 6 0 0.747071 -1.242562 0.536894 16 1 0 0.688567 1.820014 1.380551 17 1 0 0.316194 2.650946 -0.192656 18 1 0 0.971871 -1.141844 1.617047 19 1 0 0.792107 -2.336423 0.352018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679951 0.000000 3 O 1.465723 2.557336 0.000000 4 C 5.065278 5.046638 6.285134 0.000000 5 C 3.944256 4.285692 5.088167 1.395519 0.000000 6 C 2.718634 2.931714 3.865445 2.429147 1.405024 7 C 3.074731 2.448820 4.225969 2.790048 2.421898 8 C 4.435905 3.635181 5.620137 2.418369 2.800298 9 C 5.270247 4.790843 6.512568 1.398793 2.425458 10 H 6.013882 6.104290 7.222398 1.089923 2.154597 11 H 4.278980 4.971350 5.294510 2.153386 1.088434 12 H 5.056331 3.936236 6.169674 3.405712 3.889453 13 H 6.316236 5.722832 7.569350 2.160958 3.410921 14 C 2.742546 1.451914 3.621841 4.285366 3.811978 15 C 1.830684 2.759933 2.640940 3.782786 2.508511 16 H 3.167901 2.081304 3.650024 4.816454 4.301788 17 H 3.533097 1.949068 4.412131 4.841815 4.603518 18 H 2.413464 3.152886 2.679499 4.321730 3.134260 19 H 2.440294 3.714905 3.074209 4.039524 2.647901 6 7 8 9 10 6 C 0.000000 7 C 1.406931 0.000000 8 C 2.439595 1.401788 0.000000 9 C 2.813618 2.421780 1.396386 0.000000 10 H 3.414379 3.879814 3.405534 2.159224 0.000000 11 H 2.164963 3.411853 3.888553 3.408284 2.474843 12 H 3.426086 2.165303 1.089305 2.157135 4.305111 13 H 3.902280 3.409563 2.158433 1.088727 2.487410 14 C 2.538987 1.496244 2.477082 3.769721 5.375059 15 C 1.475808 2.492759 3.779757 4.282597 4.658466 16 H 3.033719 2.172201 3.071882 4.324531 5.889693 17 H 3.453262 2.212054 2.688682 4.063584 5.907433 18 H 2.157424 2.924612 4.174031 4.743844 5.187126 19 H 2.157276 3.427624 4.595373 4.837656 4.724599 11 12 13 14 15 11 H 0.000000 12 H 4.977588 0.000000 13 H 4.304663 2.485331 0.000000 14 C 4.699022 2.667388 4.634812 0.000000 15 C 2.732353 4.650927 5.370977 2.933466 0.000000 16 H 5.126850 3.179867 5.164555 1.103808 3.177193 17 H 5.561000 2.462446 4.748365 1.116179 3.984634 18 H 3.334088 4.956855 5.804590 3.140177 1.107885 19 H 2.411303 5.553955 5.907473 4.018446 1.110288 16 17 18 19 16 H 0.000000 17 H 1.817716 0.000000 18 H 2.984761 4.253257 0.000000 19 H 4.283056 5.039546 1.749180 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 16 0 2.030834 -0.311081 -0.461097 2 8 0 1.525659 1.288775 -0.374523 3 8 0 3.261018 -0.455519 0.322569 4 6 0 -2.983357 -0.968950 -0.174511 5 6 0 -1.703545 -1.509151 -0.041338 6 6 0 -0.594665 -0.667317 0.147855 7 6 0 -0.793862 0.725228 0.172245 8 6 0 -2.083355 1.263415 0.060116 9 6 0 -3.177940 0.415145 -0.119375 10 1 0 -3.835051 -1.630693 -0.331502 11 1 0 -1.569302 -2.589080 -0.061836 12 1 0 -2.235054 2.340414 0.120496 13 1 0 -4.177183 0.831241 -0.236442 14 6 0 0.338932 1.683999 0.362723 15 6 0 0.737142 -1.220648 0.461103 16 1 0 0.615144 1.804471 1.424601 17 1 0 0.192370 2.685299 -0.108205 18 1 0 0.979217 -1.155744 1.540267 19 1 0 0.806999 -2.304982 0.232895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4072320 0.6866801 0.5586944 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 340.0792081061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012202 0.000145 -0.005000 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749024823810E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 16 0.010475406 -0.002126242 -0.006246782 2 8 -0.013038831 -0.000054595 0.005983073 3 8 -0.004840645 -0.000390992 0.000854256 4 6 -0.000297425 -0.001217492 -0.002398216 5 6 0.000020840 -0.000562728 0.000042792 6 6 -0.004712619 0.003733040 0.007383087 7 6 -0.001563413 0.006743064 0.001028450 8 6 -0.003091986 -0.003065672 -0.001934783 9 6 0.000292224 0.001085143 -0.001293841 10 1 -0.000081854 0.000093990 0.000631799 11 1 0.000224633 -0.000109406 -0.000334563 12 1 0.000049800 -0.000065082 -0.000889030 13 1 -0.000149136 -0.000095004 0.001197134 14 6 0.019216929 -0.002945782 -0.008722561 15 6 0.003414609 -0.001791979 -0.001588620 16 1 0.000452753 -0.000518788 0.000804479 17 1 -0.005412735 -0.000943160 0.003718431 18 1 -0.003088018 -0.000074811 0.002524862 19 1 0.002129470 0.002306497 -0.000759968 ------------------------------------------------------------------- Cartesian Forces: Max 0.019216929 RMS 0.004397145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012068639 RMS 0.003301585 Search for a saddle point. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 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 --- -0.03910 0.00305 0.00967 0.01208 0.01472 Eigenvalues --- 0.02416 0.02628 0.02724 0.02924 0.03559 Eigenvalues --- 0.03901 0.04738 0.05553 0.06469 0.07552 Eigenvalues --- 0.08862 0.10701 0.10946 0.11042 0.11112 Eigenvalues --- 0.12790 0.13479 0.14860 0.15385 0.15606 Eigenvalues --- 0.16362 0.16717 0.17514 0.20024 0.21755 Eigenvalues --- 0.25058 0.27220 0.27473 0.27652 0.27883 Eigenvalues --- 0.28544 0.29075 0.29192 0.32372 0.33873 Eigenvalues --- 0.37360 0.45467 0.47633 0.51868 0.52480 Eigenvalues --- 0.53041 0.68009 0.80789 0.97820 6.36789 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D4 D38 1 0.56572 0.38364 -0.23397 -0.22048 -0.19910 D15 D36 A25 R4 D37 1 -0.19170 -0.19066 -0.17506 0.15866 -0.15545 RFO step: Lambda0=4.938568673D-04 Lambda=-2.74969586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05776174 RMS(Int)= 0.00119331 Iteration 2 RMS(Cart)= 0.00225290 RMS(Int)= 0.00012711 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00012710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012710 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17465 0.00402 0.00000 -0.00054 -0.00054 3.17411 R2 2.76982 -0.00349 0.00000 -0.00889 -0.00889 2.76093 R3 2.74372 -0.00496 0.00000 0.00000 0.00000 2.74372 R4 3.68320 0.00090 0.00000 0.02530 0.02517 3.70838 R5 2.63715 0.00014 0.00000 -0.00196 -0.00197 2.63518 R6 2.64334 0.00120 0.00000 0.00332 0.00329 2.64663 R7 2.05966 -0.00008 0.00000 -0.00109 -0.00109 2.05856 R8 2.65511 0.00025 0.00000 0.00232 0.00234 2.65745 R9 2.05684 0.00012 0.00000 0.00014 0.00014 2.05698 R10 2.65871 -0.00367 0.00000 -0.00417 -0.00414 2.65458 R11 2.78887 0.00205 0.00000 0.01071 0.01071 2.79958 R12 2.64900 0.00204 0.00000 0.00396 0.00397 2.65297 R13 2.82749 0.00050 0.00000 0.00967 0.00967 2.83716 R14 2.63879 0.00047 0.00000 -0.00124 -0.00127 2.63752 R15 2.05849 -0.00008 0.00000 -0.00083 -0.00083 2.05766 R16 2.05740 -0.00007 0.00000 -0.00020 -0.00020 2.05720 R17 2.08589 0.00081 0.00000 0.00325 0.00325 2.08915 R18 2.10927 -0.00433 0.00000 -0.02515 -0.02506 2.08421 R19 2.09360 0.00183 0.00000 0.00395 0.00395 2.09755 R20 2.09814 -0.00206 0.00000 -0.00620 -0.00620 2.09194 A1 1.89513 0.00042 0.00000 0.00801 0.00801 1.90314 A2 2.13079 0.01125 0.00000 0.01568 0.01569 2.14648 A3 2.67944 0.00585 0.00000 0.00216 0.00213 2.68157 A4 2.10231 -0.00085 0.00000 -0.00443 -0.00479 2.09753 A5 2.08904 0.00051 0.00000 0.00463 0.00469 2.09374 A6 2.09179 0.00035 0.00000 -0.00001 0.00006 2.09185 A7 2.09984 -0.00091 0.00000 -0.00110 -0.00133 2.09851 A8 2.08907 0.00061 0.00000 0.00238 0.00249 2.09156 A9 2.09402 0.00029 0.00000 -0.00117 -0.00106 2.09296 A10 2.07559 0.00296 0.00000 0.00830 0.00791 2.08350 A11 2.11315 0.00233 0.00000 -0.00980 -0.00992 2.10323 A12 2.08885 -0.00526 0.00000 0.00525 0.00513 2.09398 A13 2.10465 -0.00178 0.00000 -0.00760 -0.00791 2.09674 A14 2.12851 -0.00875 0.00000 -0.01969 -0.01968 2.10883 A15 2.04948 0.01055 0.00000 0.02644 0.02640 2.07588 A16 2.09224 0.00021 0.00000 0.00152 0.00125 2.09348 A17 2.09817 -0.00003 0.00000 -0.00145 -0.00132 2.09684 A18 2.09275 -0.00018 0.00000 -0.00003 0.00010 2.09285 A19 2.09107 0.00032 0.00000 0.00364 0.00333 2.09440 A20 2.09625 -0.00023 0.00000 -0.00247 -0.00231 2.09393 A21 2.09566 -0.00009 0.00000 -0.00111 -0.00096 2.09470 A22 1.96031 0.00133 0.00000 -0.01190 -0.01200 1.94832 A23 1.88985 0.00158 0.00000 -0.00257 -0.00257 1.88728 A24 1.96260 -0.00171 0.00000 0.00700 0.00700 1.96960 A25 2.00613 -0.00690 0.00000 -0.00143 -0.00151 2.00462 A26 1.91860 0.00189 0.00000 -0.01683 -0.01685 1.90175 A27 1.96272 -0.00600 0.00000 -0.02857 -0.02854 1.93418 A28 1.95986 0.00395 0.00000 0.01053 0.01056 1.97042 A29 1.81695 0.00065 0.00000 0.00889 0.00895 1.82590 D1 -1.91641 0.01207 0.00000 -0.00440 -0.00438 -1.92079 D2 -2.31551 -0.00293 0.00000 0.00476 0.00474 -2.31077 D3 -0.71693 0.00404 0.00000 0.00765 0.00763 -0.70930 D4 1.46076 0.00391 0.00000 0.00656 0.00655 1.46731 D5 -0.00166 -0.00042 0.00000 -0.03211 -0.03205 -0.03371 D6 3.11564 -0.00071 0.00000 -0.02700 -0.02694 3.08870 D7 3.13027 0.00057 0.00000 -0.00983 -0.00973 3.12054 D8 -0.03561 0.00028 0.00000 -0.00472 -0.00462 -0.04024 D9 0.00840 0.00079 0.00000 -0.02170 -0.02162 -0.01323 D10 3.12818 0.00092 0.00000 -0.01824 -0.01816 3.11001 D11 -3.12352 -0.00021 0.00000 -0.04404 -0.04394 3.11572 D12 -0.00374 -0.00007 0.00000 -0.04058 -0.04048 -0.04422 D13 -0.02301 -0.00081 0.00000 0.05393 0.05404 0.03103 D14 3.00470 -0.00084 0.00000 0.09232 0.09235 3.09706 D15 -3.14024 -0.00053 0.00000 0.04875 0.04887 -3.09137 D16 -0.11253 -0.00055 0.00000 0.08714 0.08719 -0.02534 D17 0.04142 0.00159 0.00000 -0.02322 -0.02322 0.01820 D18 -3.13650 0.00241 0.00000 -0.05126 -0.05081 3.09587 D19 -2.98791 0.00111 0.00000 -0.06006 -0.06032 -3.04823 D20 0.11735 0.00194 0.00000 -0.08809 -0.08791 0.02944 D21 -1.75060 0.00178 0.00000 0.04441 0.04451 -1.70609 D22 0.29191 0.00124 0.00000 0.04363 0.04368 0.33559 D23 1.27626 0.00230 0.00000 0.08327 0.08322 1.35948 D24 -2.96442 0.00175 0.00000 0.08250 0.08240 -2.88203 D25 -0.03511 -0.00117 0.00000 -0.02979 -0.02983 -0.06494 D26 3.09796 -0.00011 0.00000 -0.02517 -0.02522 3.07275 D27 3.14122 -0.00158 0.00000 -0.00209 -0.00184 3.13938 D28 -0.00889 -0.00052 0.00000 0.00253 0.00277 -0.00612 D29 0.71062 0.00315 0.00000 0.06058 0.06054 0.77116 D30 -1.42642 0.00136 0.00000 0.06765 0.06770 -1.35872 D31 2.64388 0.00620 0.00000 0.08623 0.08636 2.73024 D32 -2.46621 0.00372 0.00000 0.03274 0.03261 -2.43360 D33 1.67993 0.00193 0.00000 0.03982 0.03977 1.71970 D34 -0.53296 0.00677 0.00000 0.05840 0.05843 -0.47453 D35 0.00989 0.00001 0.00000 0.05243 0.05252 0.06242 D36 -3.10989 -0.00012 0.00000 0.04899 0.04908 -3.06081 D37 -3.12321 -0.00104 0.00000 0.04783 0.04793 -3.07528 D38 0.04019 -0.00118 0.00000 0.04439 0.04449 0.08468 Item Value Threshold Converged? Maximum Force 0.011857 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.254058 0.001800 NO RMS Displacement 0.057599 0.001200 NO Predicted change in Energy=-1.248760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.058409 -0.402727 -0.451185 2 8 0 1.610968 1.213756 -0.361434 3 8 0 3.271094 -0.606168 0.337858 4 6 0 -2.950608 -0.926640 -0.175817 5 6 0 -1.693085 -1.479017 0.065193 6 6 0 -0.569617 -0.645746 0.210296 7 6 0 -0.732790 0.748078 0.147621 8 6 0 -2.010233 1.300578 -0.036208 9 6 0 -3.109383 0.463621 -0.234690 10 1 0 -3.814495 -1.577139 -0.307055 11 1 0 -1.584458 -2.558022 0.158977 12 1 0 -2.146121 2.380820 -0.020658 13 1 0 -4.086825 0.890676 -0.452244 14 6 0 0.434062 1.669465 0.356394 15 6 0 0.758979 -1.222181 0.522256 16 1 0 0.704395 1.785160 1.422101 17 1 0 0.321919 2.669293 -0.095484 18 1 0 0.971834 -1.157052 1.609680 19 1 0 0.825457 -2.302246 0.288790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679666 0.000000 3 O 1.461020 2.560693 0.000000 4 C 5.043864 5.042195 6.251091 0.000000 5 C 3.936846 4.283668 5.047701 1.394478 0.000000 6 C 2.720871 2.922256 3.843033 2.428394 1.406263 7 C 3.077940 2.443193 4.230988 2.797858 2.426709 8 C 4.430271 3.636813 5.627435 2.421631 2.799467 9 C 5.244378 4.781263 6.494824 1.400535 2.422740 10 H 5.990912 6.101451 7.180827 1.089346 2.156056 11 H 4.276456 4.970703 5.236231 2.154034 1.088507 12 H 5.060786 3.948909 6.196518 3.407427 3.887281 13 H 6.279873 5.707669 7.550085 2.161028 3.407812 14 C 2.754028 1.451914 3.636977 4.298721 3.810839 15 C 1.818684 2.727744 2.593105 3.786250 2.507487 16 H 3.182673 2.080715 3.671781 4.823510 4.271295 17 H 3.546721 1.962388 4.428777 4.862779 4.614600 18 H 2.448840 3.148732 2.684698 4.315859 3.096917 19 H 2.382417 3.660887 2.976614 4.045592 2.659089 6 7 8 9 10 6 C 0.000000 7 C 1.404742 0.000000 8 C 2.433992 1.403891 0.000000 9 C 2.806976 2.423896 1.395716 0.000000 10 H 3.415315 3.887193 3.407341 2.160351 0.000000 11 H 2.165487 3.414055 3.886924 3.407447 2.480400 12 H 3.420351 2.166025 1.088866 2.156232 4.304757 13 H 3.894908 3.410239 2.157161 1.088623 2.487037 14 C 2.527632 1.501360 2.502957 3.789385 5.388028 15 C 1.481474 2.499530 3.787444 4.287088 4.661590 16 H 3.000148 2.182965 3.119405 4.363063 5.891978 17 H 3.446422 2.205125 2.704778 4.081446 5.931852 18 H 2.143777 2.944975 4.200192 4.762836 5.172938 19 H 2.167115 3.428198 4.596423 4.838079 4.733917 11 12 13 14 15 11 H 0.000000 12 H 4.973921 0.000000 13 H 4.304527 2.484578 0.000000 14 C 4.688821 2.702875 4.658200 0.000000 15 C 2.721790 4.660040 5.375467 2.914567 0.000000 16 H 5.069276 3.249892 5.221979 1.105530 3.139555 17 H 5.569906 2.485967 4.767366 1.102917 3.964366 18 H 3.256053 4.989606 5.833931 3.138331 1.109973 19 H 2.426924 5.554920 5.905455 3.991523 1.107007 16 17 18 19 16 H 0.000000 17 H 1.797510 0.000000 18 H 2.960291 4.239208 0.000000 19 H 4.243341 5.011729 1.754322 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 16 0 2.018954 -0.299084 -0.490009 2 8 0 1.522671 1.298007 -0.334179 3 8 0 3.246450 -0.493903 0.278027 4 6 0 -2.967868 -0.990175 -0.182508 5 6 0 -1.691105 -1.511447 0.024182 6 6 0 -0.592409 -0.649338 0.189139 7 6 0 -0.799445 0.740041 0.181227 8 6 0 -2.095458 1.258653 0.031887 9 6 0 -3.170355 0.395639 -0.186803 10 1 0 -3.812634 -1.662095 -0.329370 11 1 0 -1.547986 -2.589272 0.075722 12 1 0 -2.264590 2.332736 0.089927 13 1 0 -4.163033 0.799659 -0.377745 14 6 0 0.340618 1.689123 0.412704 15 6 0 0.756960 -1.195079 0.465068 16 1 0 0.619597 1.773010 1.479161 17 1 0 0.192280 2.701252 0.000375 18 1 0 0.980312 -1.164321 1.551902 19 1 0 0.854183 -2.262954 0.190013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3910375 0.6897533 0.5613165 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 340.2792516135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 -0.000244 -0.001240 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756121199621E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 16 0.005890363 0.002729860 -0.001745754 2 8 -0.011481299 0.004095269 0.003351015 3 8 0.002309664 0.000188015 0.001163028 4 6 -0.000200497 0.000366571 -0.000158060 5 6 0.000471730 -0.000010541 -0.000914578 6 6 -0.002111207 -0.000918090 0.004043496 7 6 -0.001184381 0.006979676 0.005085893 8 6 0.000188611 -0.002456199 -0.002681600 9 6 0.000125613 0.000312193 -0.001025903 10 1 0.000021354 -0.000032733 -0.000130017 11 1 0.000269097 -0.000090285 -0.001010689 12 1 0.000326619 0.000155216 -0.001488453 13 1 -0.000430392 0.000040400 0.001806898 14 6 0.015682331 -0.009211880 -0.006545035 15 6 -0.004680239 -0.002894621 -0.001390625 16 1 -0.000215450 -0.001894809 0.000418188 17 1 -0.004379360 0.003210911 -0.000314542 18 1 0.000515828 0.000626824 0.000164714 19 1 -0.001118385 -0.001195777 0.001372024 ------------------------------------------------------------------- Cartesian Forces: Max 0.015682331 RMS 0.003690847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026232180 RMS 0.005154884 Search for a saddle point. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 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 --- -0.03270 0.00594 0.00892 0.01216 0.01547 Eigenvalues --- 0.02419 0.02637 0.02724 0.02924 0.03548 Eigenvalues --- 0.03763 0.04706 0.05556 0.06525 0.07553 Eigenvalues --- 0.08858 0.10635 0.10947 0.11041 0.11112 Eigenvalues --- 0.12778 0.13720 0.14840 0.15397 0.15700 Eigenvalues --- 0.16387 0.16732 0.17914 0.20222 0.21724 Eigenvalues --- 0.25143 0.27224 0.27476 0.27658 0.27859 Eigenvalues --- 0.28549 0.29076 0.29192 0.32553 0.34146 Eigenvalues --- 0.37377 0.45437 0.47647 0.51879 0.52484 Eigenvalues --- 0.53053 0.68009 0.80672 0.98495 6.39910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D4 A25 1 0.61478 0.44976 -0.21631 -0.18996 -0.15809 D21 D30 R4 D38 D28 1 0.15382 -0.14953 0.14114 0.13253 -0.12712 RFO step: Lambda0=8.728870354D-04 Lambda=-2.13509559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04199456 RMS(Int)= 0.00101167 Iteration 2 RMS(Cart)= 0.00141872 RMS(Int)= 0.00019103 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00019103 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17411 -0.00059 0.00000 0.00173 0.00173 3.17584 R2 2.76093 0.00252 0.00000 0.00150 0.00150 2.76243 R3 2.74372 -0.00011 0.00000 0.00000 0.00000 2.74372 R4 3.70838 -0.00462 0.00000 0.01164 0.01163 3.72000 R5 2.63518 -0.00124 0.00000 0.00064 0.00067 2.63585 R6 2.64663 -0.00236 0.00000 -0.00069 -0.00071 2.64592 R7 2.05856 0.00002 0.00000 0.00018 0.00018 2.05874 R8 2.65745 0.00043 0.00000 -0.00149 -0.00144 2.65601 R9 2.05698 0.00003 0.00000 -0.00010 -0.00010 2.05688 R10 2.65458 0.00578 0.00000 0.00343 0.00345 2.65802 R11 2.79958 -0.00336 0.00000 0.00019 0.00019 2.79977 R12 2.65297 0.00104 0.00000 -0.00137 -0.00140 2.65157 R13 2.83716 0.00501 0.00000 -0.00618 -0.00618 2.83098 R14 2.63752 -0.00087 0.00000 -0.00017 -0.00022 2.63730 R15 2.05766 0.00009 0.00000 0.00083 0.00083 2.05849 R16 2.05720 0.00004 0.00000 -0.00004 -0.00004 2.05716 R17 2.08915 0.00015 0.00000 -0.00016 -0.00016 2.08899 R18 2.08421 0.00365 0.00000 0.00494 0.00494 2.08915 R19 2.09755 0.00030 0.00000 -0.00294 -0.00294 2.09461 R20 2.09194 0.00081 0.00000 0.00054 0.00054 2.09248 A1 1.90314 -0.00131 0.00000 -0.00584 -0.00584 1.89730 A2 2.14648 0.01009 0.00000 -0.00830 -0.00829 2.13819 A3 2.68157 0.01290 0.00000 -0.00574 -0.00581 2.67576 A4 2.09753 -0.00093 0.00000 0.00122 0.00061 2.09814 A5 2.09374 0.00043 0.00000 -0.00130 -0.00109 2.09264 A6 2.09185 0.00049 0.00000 0.00031 0.00052 2.09237 A7 2.09851 0.00200 0.00000 -0.00033 -0.00089 2.09762 A8 2.09156 -0.00091 0.00000 0.00047 0.00062 2.09219 A9 2.09296 -0.00109 0.00000 0.00026 0.00042 2.09337 A10 2.08350 0.00055 0.00000 0.00282 0.00212 2.08562 A11 2.10323 -0.00815 0.00000 0.00537 0.00542 2.10865 A12 2.09398 0.00760 0.00000 -0.00574 -0.00570 2.08828 A13 2.09674 -0.00595 0.00000 -0.00291 -0.00350 2.09324 A14 2.10883 0.01816 0.00000 -0.00381 -0.00354 2.10530 A15 2.07588 -0.01221 0.00000 0.00615 0.00641 2.08229 A16 2.09348 0.00453 0.00000 0.00427 0.00363 2.09711 A17 2.09684 -0.00237 0.00000 -0.00246 -0.00216 2.09469 A18 2.09285 -0.00216 0.00000 -0.00178 -0.00148 2.09138 A19 2.09440 -0.00015 0.00000 0.00012 -0.00060 2.09380 A20 2.09393 0.00005 0.00000 0.00009 0.00030 2.09423 A21 2.09470 0.00011 0.00000 0.00021 0.00042 2.09512 A22 1.94832 0.02623 0.00000 -0.00429 -0.00429 1.94403 A23 1.88728 -0.00738 0.00000 0.00317 0.00313 1.89041 A24 1.96960 -0.00379 0.00000 -0.00623 -0.00624 1.96336 A25 2.00462 -0.01227 0.00000 -0.00175 -0.00171 2.00291 A26 1.90175 0.00192 0.00000 0.00546 0.00541 1.90716 A27 1.93418 0.00024 0.00000 0.00949 0.00948 1.94366 A28 1.97042 -0.00137 0.00000 0.00101 0.00100 1.97142 A29 1.82590 -0.00017 0.00000 -0.00165 -0.00167 1.82423 D1 -1.92079 0.00258 0.00000 -0.02284 -0.02277 -1.94357 D2 -2.31077 -0.00359 0.00000 -0.00590 -0.00597 -2.31674 D3 -0.70930 -0.01006 0.00000 -0.00976 -0.00979 -0.71909 D4 1.46731 -0.00246 0.00000 -0.01831 -0.01836 1.44895 D5 -0.03371 0.00037 0.00000 0.04766 0.04763 0.01392 D6 3.08870 0.00019 0.00000 0.07162 0.07166 -3.12282 D7 3.12054 0.00049 0.00000 0.02730 0.02723 -3.13542 D8 -0.04024 0.00031 0.00000 0.05126 0.05126 0.01103 D9 -0.01323 0.00058 0.00000 0.02807 0.02797 0.01475 D10 3.11001 0.00071 0.00000 0.05472 0.05465 -3.11852 D11 3.11572 0.00045 0.00000 0.04840 0.04836 -3.11910 D12 -0.04422 0.00059 0.00000 0.07505 0.07504 0.03081 D13 0.03103 -0.00098 0.00000 -0.07270 -0.07269 -0.04165 D14 3.09706 -0.00076 0.00000 -0.03559 -0.03541 3.06164 D15 -3.09137 -0.00080 0.00000 -0.09668 -0.09673 3.09509 D16 -0.02534 -0.00058 0.00000 -0.05957 -0.05946 -0.08481 D17 0.01820 0.00056 0.00000 0.02273 0.02276 0.04096 D18 3.09587 0.00018 0.00000 0.01238 0.01243 3.10830 D19 -3.04823 0.00103 0.00000 -0.01467 -0.01456 -3.06279 D20 0.02944 0.00066 0.00000 -0.02502 -0.02488 0.00456 D21 -1.70609 -0.00076 0.00000 -0.04728 -0.04727 -1.75336 D22 0.33559 -0.00170 0.00000 -0.04238 -0.04236 0.29323 D23 1.35948 -0.00086 0.00000 -0.00957 -0.00960 1.34988 D24 -2.88203 -0.00179 0.00000 -0.00468 -0.00469 -2.88672 D25 -0.06494 0.00027 0.00000 0.05223 0.05229 -0.01265 D26 3.07275 0.00062 0.00000 0.06160 0.06159 3.13433 D27 3.13938 -0.00046 0.00000 0.06274 0.06283 -3.08097 D28 -0.00612 -0.00011 0.00000 0.07211 0.07213 0.06601 D29 0.77116 0.00428 0.00000 0.04275 0.04278 0.81394 D30 -1.35872 -0.00284 0.00000 0.04636 0.04638 -1.31234 D31 2.73024 0.00825 0.00000 0.04569 0.04573 2.77597 D32 -2.43360 0.00412 0.00000 0.03219 0.03216 -2.40144 D33 1.71970 -0.00300 0.00000 0.03581 0.03576 1.75547 D34 -0.47453 0.00809 0.00000 0.03514 0.03512 -0.43941 D35 0.06242 -0.00070 0.00000 -0.07770 -0.07775 -0.01533 D36 -3.06081 -0.00083 0.00000 -0.10436 -0.10444 3.11793 D37 -3.07528 -0.00104 0.00000 -0.08705 -0.08703 3.12088 D38 0.08468 -0.00118 0.00000 -0.11371 -0.11372 -0.02904 Item Value Threshold Converged? Maximum Force 0.026250 0.000450 NO RMS Force 0.005185 0.000300 NO Maximum Displacement 0.214053 0.001800 NO RMS Displacement 0.041933 0.001200 NO Predicted change in Energy=-7.119862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.046532 -0.402841 -0.459679 2 8 0 1.609047 1.216548 -0.357022 3 8 0 3.277901 -0.605017 0.301745 4 6 0 -2.953108 -0.925696 -0.166811 5 6 0 -1.690925 -1.480169 0.045349 6 6 0 -0.573971 -0.646294 0.225613 7 6 0 -0.730328 0.748940 0.140162 8 6 0 -2.003222 1.299017 -0.074293 9 6 0 -3.112479 0.464416 -0.218127 10 1 0 -3.816658 -1.576359 -0.300232 11 1 0 -1.570531 -2.561734 0.066758 12 1 0 -2.126880 2.379637 -0.133930 13 1 0 -4.102416 0.893675 -0.362390 14 6 0 0.434219 1.662866 0.370050 15 6 0 0.754069 -1.216370 0.551774 16 1 0 0.699619 1.748839 1.439716 17 1 0 0.320519 2.674881 -0.060175 18 1 0 0.976509 -1.128353 1.634071 19 1 0 0.821601 -2.301475 0.341811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.680582 0.000000 3 O 1.461817 2.556784 0.000000 4 C 5.035430 5.043675 6.256825 0.000000 5 C 3.922279 4.280655 5.051817 1.394833 0.000000 6 C 2.719546 2.928346 3.852845 2.427418 1.405500 7 C 3.065512 2.436909 4.233817 2.799891 2.429128 8 C 4.409688 3.624255 5.626456 2.420783 2.799235 9 C 5.236973 4.783075 6.500070 1.400159 2.423148 10 H 5.981602 6.102609 7.186003 1.089441 2.155787 11 H 4.245127 4.956282 5.233665 2.154691 1.088456 12 H 5.026496 3.919145 6.189477 3.407193 3.888483 13 H 6.284902 5.720585 7.560174 2.160850 3.408325 14 C 2.748663 1.451914 3.637923 4.296843 3.807931 15 C 1.831755 2.734226 2.608830 3.787350 2.510787 16 H 3.170427 2.082946 3.671942 4.803799 4.252700 17 H 3.551211 1.968542 4.431119 4.867460 4.617519 18 H 2.460712 3.140561 2.710236 4.327371 3.124583 19 H 2.397426 3.672183 2.985462 4.049678 2.659929 6 7 8 9 10 6 C 0.000000 7 C 1.406565 0.000000 8 C 2.432475 1.403151 0.000000 9 C 2.806173 2.425690 1.395600 0.000000 10 H 3.414170 3.889266 3.406961 2.160410 0.000000 11 H 2.165013 3.416415 3.887482 3.408276 2.480067 12 H 3.420096 2.164407 1.089306 2.155590 4.304987 13 H 3.894506 3.412402 2.157294 1.088600 2.487286 14 C 2.523792 1.498092 2.504185 3.789631 5.386261 15 C 1.481572 2.497059 3.784413 4.285788 4.663373 16 H 2.971992 2.175635 3.130481 4.350894 5.872063 17 H 3.451374 2.203103 2.700550 4.086145 5.936910 18 H 2.149447 2.944365 4.205880 4.763127 5.188130 19 H 2.168121 3.428436 4.595248 4.841557 4.738297 11 12 13 14 15 11 H 0.000000 12 H 4.976641 0.000000 13 H 4.305167 2.482543 0.000000 14 C 4.685964 2.706840 4.659311 0.000000 15 C 2.729288 4.658468 5.373400 2.902641 0.000000 16 H 5.061585 3.295961 5.199849 1.105448 3.095783 17 H 5.569050 2.466246 4.777697 1.105529 3.962862 18 H 3.316394 5.006281 5.819788 3.111709 1.108420 19 H 2.421918 5.552718 5.911923 3.983323 1.107293 16 17 18 19 16 H 0.000000 17 H 1.803037 0.000000 18 H 2.897012 4.214899 0.000000 19 H 4.198252 5.017648 1.752184 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 16 0 2.009444 -0.300688 -0.492320 2 8 0 1.524103 1.299379 -0.323261 3 8 0 3.253856 -0.494093 0.249935 4 6 0 -2.968901 -0.987535 -0.176290 5 6 0 -1.688449 -1.510767 0.003233 6 6 0 -0.595559 -0.650559 0.205878 7 6 0 -0.794983 0.741473 0.175850 8 6 0 -2.086029 1.260074 -0.006043 9 6 0 -3.170844 0.397979 -0.172381 10 1 0 -3.813606 -1.658776 -0.327249 11 1 0 -1.535114 -2.588153 -0.018280 12 1 0 -2.242977 2.337886 -0.022736 13 1 0 -4.174720 0.801893 -0.291281 14 6 0 0.343540 1.681188 0.430762 15 6 0 0.752318 -1.191735 0.498133 16 1 0 0.616791 1.734110 1.500597 17 1 0 0.194957 2.705018 0.041030 18 1 0 0.982695 -1.138575 1.581043 19 1 0 0.850635 -2.265391 0.245755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923615 0.6903628 0.5622194 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 340.2898770744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000227 0.000401 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761714330731E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 16 0.004047462 0.000527888 0.001377088 2 8 -0.011225476 0.004362762 0.003494962 3 8 0.000982021 -0.000020767 0.000532212 4 6 -0.000001665 -0.000042222 -0.001199812 5 6 0.000544833 0.000026887 -0.001587019 6 6 -0.000421684 -0.000075175 0.001705083 7 6 -0.003545447 0.003931061 0.005535119 8 6 -0.000038041 -0.001270557 -0.002067041 9 6 -0.000112311 0.000209567 0.000518927 10 1 -0.000093586 0.000019279 0.000448064 11 1 -0.000124406 -0.000012600 0.001077631 12 1 -0.000000719 0.000081854 0.000247286 13 1 0.000042556 -0.000003896 -0.000568091 14 6 0.015866393 -0.007224759 -0.007602287 15 6 -0.002317044 -0.001929497 -0.003806629 16 1 0.000237066 -0.001288127 0.000323878 17 1 -0.003501811 0.002008538 0.000349371 18 1 0.000425473 0.001093518 -0.000016975 19 1 -0.000763614 -0.000393752 0.001238233 ------------------------------------------------------------------- Cartesian Forces: Max 0.015866393 RMS 0.003398327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013861037 RMS 0.002802793 Search for a saddle point. Step number 29 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 22 23 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 --- -0.01771 0.00715 0.01062 0.01219 0.01509 Eigenvalues --- 0.02253 0.02631 0.02690 0.02776 0.02985 Eigenvalues --- 0.03481 0.04728 0.05527 0.06506 0.07681 Eigenvalues --- 0.08862 0.10668 0.10947 0.11039 0.11115 Eigenvalues --- 0.12579 0.13743 0.14814 0.15427 0.15701 Eigenvalues --- 0.16377 0.16742 0.18049 0.20739 0.21656 Eigenvalues --- 0.25203 0.27230 0.27480 0.27651 0.27828 Eigenvalues --- 0.28550 0.29081 0.29189 0.32628 0.34743 Eigenvalues --- 0.37555 0.45410 0.47687 0.51904 0.52488 Eigenvalues --- 0.53045 0.68010 0.80407 0.99040 6.41715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D3 D24 1 0.69999 0.48399 -0.26283 -0.26087 -0.11818 D22 A3 D27 D20 D34 1 -0.11134 0.10232 -0.08954 0.08024 0.07330 RFO step: Lambda0=1.404265686D-03 Lambda=-5.68177605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04162442 RMS(Int)= 0.00184306 Iteration 2 RMS(Cart)= 0.00288941 RMS(Int)= 0.00025075 Iteration 3 RMS(Cart)= 0.00001252 RMS(Int)= 0.00025062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025062 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17584 0.00070 0.00000 0.01059 0.01059 3.18643 R2 2.76243 0.00111 0.00000 -0.00248 -0.00248 2.75995 R3 2.74372 -0.00649 0.00000 0.00000 0.00000 2.74372 R4 3.72000 -0.00231 0.00000 0.00582 0.00567 3.72567 R5 2.63585 -0.00052 0.00000 0.00164 0.00161 2.63746 R6 2.64592 -0.00097 0.00000 -0.00099 -0.00103 2.64489 R7 2.05874 0.00001 0.00000 0.00037 0.00037 2.05911 R8 2.65601 0.00016 0.00000 -0.00106 -0.00104 2.65497 R9 2.05688 0.00002 0.00000 -0.00035 -0.00035 2.05653 R10 2.65802 0.00185 0.00000 -0.00057 -0.00053 2.65750 R11 2.79977 -0.00248 0.00000 -0.00358 -0.00358 2.79618 R12 2.65157 0.00071 0.00000 -0.00175 -0.00172 2.64985 R13 2.83098 0.00375 0.00000 0.01520 0.01520 2.84618 R14 2.63730 -0.00033 0.00000 0.00166 0.00164 2.63895 R15 2.05849 0.00007 0.00000 -0.00032 -0.00032 2.05817 R16 2.05716 0.00004 0.00000 -0.00009 -0.00009 2.05707 R17 2.08899 0.00027 0.00000 0.00156 0.00156 2.09055 R18 2.08915 0.00260 0.00000 -0.00143 -0.00100 2.08815 R19 2.09461 0.00016 0.00000 -0.00624 -0.00624 2.08837 R20 2.09248 0.00010 0.00000 0.00284 0.00284 2.09532 A1 1.89730 -0.00033 0.00000 0.00176 0.00176 1.89905 A2 2.13819 0.00411 0.00000 -0.01413 -0.01307 2.12512 A3 2.67576 0.00595 0.00000 -0.03353 -0.03374 2.64203 A4 2.09814 -0.00056 0.00000 0.00301 0.00296 2.10110 A5 2.09264 0.00030 0.00000 -0.00197 -0.00194 2.09070 A6 2.09237 0.00026 0.00000 -0.00105 -0.00103 2.09135 A7 2.09762 0.00089 0.00000 -0.00163 -0.00162 2.09600 A8 2.09219 -0.00040 0.00000 -0.00130 -0.00131 2.09088 A9 2.09337 -0.00050 0.00000 0.00295 0.00294 2.09631 A10 2.08562 0.00047 0.00000 -0.00247 -0.00242 2.08320 A11 2.10865 -0.00339 0.00000 0.00251 0.00242 2.11108 A12 2.08828 0.00293 0.00000 0.00052 0.00043 2.08871 A13 2.09324 -0.00271 0.00000 0.00569 0.00552 2.09876 A14 2.10530 0.00758 0.00000 -0.00677 -0.00708 2.09822 A15 2.08229 -0.00483 0.00000 -0.00163 -0.00195 2.08034 A16 2.09711 0.00201 0.00000 -0.00364 -0.00360 2.09351 A17 2.09469 -0.00105 0.00000 0.00324 0.00321 2.09790 A18 2.09138 -0.00096 0.00000 0.00043 0.00040 2.09178 A19 2.09380 -0.00009 0.00000 -0.00076 -0.00081 2.09300 A20 2.09423 0.00004 0.00000 0.00099 0.00099 2.09522 A21 2.09512 0.00005 0.00000 -0.00029 -0.00029 2.09483 A22 1.94403 0.01386 0.00000 0.00928 0.00932 1.95335 A23 1.89041 -0.00568 0.00000 -0.00422 -0.00405 1.88637 A24 1.96336 -0.00105 0.00000 -0.00902 -0.00909 1.95427 A25 2.00291 -0.00872 0.00000 0.00348 0.00310 2.00601 A26 1.90716 0.00099 0.00000 -0.00277 -0.00233 1.90484 A27 1.94366 -0.00016 0.00000 0.01334 0.01335 1.95701 A28 1.97142 -0.00062 0.00000 -0.00884 -0.00884 1.96258 A29 1.82423 0.00012 0.00000 0.00940 0.00941 1.83363 D1 -1.94357 0.00013 0.00000 -0.13923 -0.14040 -2.08397 D2 -2.31674 -0.00036 0.00000 -0.18881 -0.18765 -2.50438 D3 -0.71909 -0.00731 0.00000 0.07150 0.07197 -0.64712 D4 1.44895 -0.00337 0.00000 0.06333 0.06383 1.51278 D5 0.01392 -0.00012 0.00000 -0.00057 -0.00059 0.01333 D6 -3.12282 -0.00023 0.00000 -0.00411 -0.00410 -3.12692 D7 -3.13542 0.00007 0.00000 -0.00197 -0.00199 -3.13740 D8 0.01103 -0.00004 0.00000 -0.00550 -0.00550 0.00553 D9 0.01475 -0.00016 0.00000 -0.01120 -0.01122 0.00352 D10 -3.11852 -0.00027 0.00000 -0.00143 -0.00144 -3.11996 D11 -3.11910 -0.00034 0.00000 -0.00980 -0.00982 -3.12892 D12 0.03081 -0.00045 0.00000 -0.00003 -0.00003 0.03078 D13 -0.04165 0.00049 0.00000 0.00393 0.00395 -0.03771 D14 3.06164 0.00095 0.00000 0.02110 0.02113 3.08277 D15 3.09509 0.00060 0.00000 0.00746 0.00746 3.10254 D16 -0.08481 0.00106 0.00000 0.02463 0.02464 -0.06017 D17 0.04096 -0.00068 0.00000 0.00466 0.00470 0.04566 D18 3.10830 -0.00019 0.00000 -0.03810 -0.03810 3.07020 D19 -3.06279 -0.00100 0.00000 -0.01235 -0.01230 -3.07509 D20 0.00456 -0.00051 0.00000 -0.05512 -0.05511 -0.05055 D21 -1.75336 -0.00129 0.00000 0.01649 0.01647 -1.73689 D22 0.29323 -0.00166 0.00000 0.03165 0.03163 0.32486 D23 1.34988 -0.00088 0.00000 0.03362 0.03364 1.38352 D24 -2.88672 -0.00126 0.00000 0.04879 0.04880 -2.83791 D25 -0.01265 0.00040 0.00000 -0.01646 -0.01651 -0.02916 D26 3.13433 0.00038 0.00000 -0.02356 -0.02364 3.11069 D27 -3.08097 -0.00061 0.00000 0.02597 0.02608 -3.05489 D28 0.06601 -0.00063 0.00000 0.01886 0.01895 0.08496 D29 0.81394 -0.00067 0.00000 0.03271 0.03283 0.84677 D30 -1.31234 -0.00266 0.00000 0.03789 0.03785 -1.27449 D31 2.77597 0.00422 0.00000 0.04662 0.04631 2.82228 D32 -2.40144 -0.00010 0.00000 -0.00948 -0.00921 -2.41065 D33 1.75547 -0.00209 0.00000 -0.00430 -0.00418 1.75128 D34 -0.43941 0.00479 0.00000 0.00443 0.00427 -0.43514 D35 -0.01533 0.00003 0.00000 0.01971 0.01971 0.00438 D36 3.11793 0.00014 0.00000 0.00994 0.00993 3.12787 D37 3.12088 0.00004 0.00000 0.02681 0.02682 -3.13548 D38 -0.02904 0.00015 0.00000 0.01704 0.01704 -0.01199 Item Value Threshold Converged? Maximum Force 0.014886 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.254627 0.001800 NO RMS Displacement 0.042815 0.001200 NO Predicted change in Energy= 4.665244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.018042 -0.390761 -0.482943 2 8 0 1.631473 1.240071 -0.298071 3 8 0 3.300556 -0.647274 0.167001 4 6 0 -2.950350 -0.926457 -0.164784 5 6 0 -1.691751 -1.480396 0.074005 6 6 0 -0.575288 -0.644834 0.244969 7 6 0 -0.731905 0.747763 0.127557 8 6 0 -2.000453 1.299012 -0.103071 9 6 0 -3.108010 0.461533 -0.251648 10 1 0 -3.813559 -1.578992 -0.292743 11 1 0 -1.577695 -2.561417 0.126102 12 1 0 -2.125381 2.379177 -0.165185 13 1 0 -4.095389 0.888585 -0.417958 14 6 0 0.430477 1.666738 0.397356 15 6 0 0.753519 -1.207549 0.572182 16 1 0 0.663912 1.732964 1.476689 17 1 0 0.322870 2.686940 -0.013299 18 1 0 0.983705 -1.131637 1.650391 19 1 0 0.824728 -2.288957 0.337840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.686187 0.000000 3 O 1.460504 2.562070 0.000000 4 C 5.007306 5.069982 6.265928 0.000000 5 C 3.906412 4.310824 5.062201 1.395686 0.000000 6 C 2.705506 2.952551 3.876629 2.426547 1.404949 7 C 3.038282 2.451344 4.267134 2.794633 2.426698 8 C 4.375835 3.637635 5.653465 2.420501 2.802099 9 C 5.201568 4.803226 6.517242 1.399613 2.425474 10 H 5.954463 6.131519 7.189583 1.089635 2.155526 11 H 4.244055 4.992995 5.240511 2.154505 1.088269 12 H 4.994144 3.927999 6.221780 3.407021 3.891214 13 H 6.246198 5.738891 7.576348 2.160923 3.410509 14 C 2.743827 1.451914 3.693923 4.297750 3.809575 15 C 1.838328 2.742078 2.639219 3.786922 2.510373 16 H 3.191243 2.080599 3.785856 4.778059 4.224021 17 H 3.544914 1.971540 4.473937 4.877864 4.629579 18 H 2.483921 3.137054 2.793358 4.337482 3.124850 19 H 2.387642 3.675495 2.975574 4.044781 2.656322 6 7 8 9 10 6 C 0.000000 7 C 1.406287 0.000000 8 C 2.435317 1.402241 0.000000 9 C 2.808088 2.423138 1.396471 0.000000 10 H 3.412944 3.884203 3.406792 2.159451 0.000000 11 H 2.166158 3.415558 3.890264 3.409220 2.477837 12 H 3.422815 2.165406 1.089138 2.156478 4.305034 13 H 3.896404 3.410343 2.157860 1.088554 2.486774 14 C 2.525500 1.506134 2.508998 3.794024 5.387285 15 C 1.479677 2.495481 3.784598 4.286717 4.663075 16 H 2.950708 2.176943 3.127747 4.339480 5.843602 17 H 3.460363 2.211967 2.707809 4.096363 5.948639 18 H 2.154680 2.965550 4.229407 4.785193 5.195155 19 H 2.161437 3.418918 4.587982 4.835196 4.734489 11 12 13 14 15 11 H 0.000000 12 H 4.979385 0.000000 13 H 4.305496 2.483282 0.000000 14 C 4.688670 2.712275 4.664089 0.000000 15 C 2.732491 4.657938 5.374576 2.897662 0.000000 16 H 5.028976 3.300530 5.191687 1.106272 3.077788 17 H 5.583622 2.472189 4.787363 1.105002 3.961729 18 H 3.305828 5.028772 5.844361 3.115615 1.105116 19 H 2.427077 5.545057 5.905553 3.975739 1.108797 16 17 18 19 16 H 0.000000 17 H 1.801789 0.000000 18 H 2.887625 4.217356 0.000000 19 H 4.183144 5.013454 1.757116 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 16 0 1.984890 -0.292271 -0.491994 2 8 0 1.549397 1.318723 -0.250601 3 8 0 3.276814 -0.531435 0.145818 4 6 0 -2.963755 -0.990237 -0.180760 5 6 0 -1.688052 -1.513232 0.036029 6 6 0 -0.597017 -0.650221 0.232846 7 6 0 -0.796422 0.740126 0.163456 8 6 0 -2.081959 1.259852 -0.045246 9 6 0 -3.163958 0.394434 -0.219776 10 1 0 -3.807090 -1.664132 -0.328933 11 1 0 -1.540910 -2.591405 0.050889 12 1 0 -2.239976 2.337179 -0.070122 13 1 0 -4.164455 0.796502 -0.369096 14 6 0 0.338300 1.684499 0.461793 15 6 0 0.749427 -1.182849 0.537545 16 1 0 0.573244 1.721007 1.542213 17 1 0 0.198250 2.714336 0.086493 18 1 0 0.980824 -1.136725 1.617179 19 1 0 0.852788 -2.252957 0.266220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3769898 0.6909835 0.5619927 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 340.0094313226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001101 -0.000146 0.000447 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.750680676655E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 16 0.002912353 -0.000028214 0.000464061 2 8 -0.012102057 0.003950389 0.004603588 3 8 -0.000453807 0.000263098 0.001639990 4 6 -0.000043134 -0.000620516 -0.001666438 5 6 -0.000207553 0.000352176 -0.001537137 6 6 -0.001634979 0.000574288 0.000337461 7 6 0.000542793 0.008049917 0.009187408 8 6 -0.000132050 -0.001999823 -0.002365588 9 6 0.000197836 0.000558598 0.001224924 10 1 -0.000109789 0.000023079 0.000464077 11 1 0.000050630 -0.000017762 0.000971921 12 1 0.000230591 0.000036274 -0.000332658 13 1 0.000043876 -0.000055912 -0.000606552 14 6 0.013452159 -0.009572647 -0.008345162 15 6 0.000582928 -0.002796335 -0.006365650 16 1 0.000126864 -0.001370742 -0.000025930 17 1 -0.003654335 0.001549391 -0.000127602 18 1 0.000863014 0.001713027 -0.000146370 19 1 -0.000665340 -0.000608286 0.002625656 ------------------------------------------------------------------- Cartesian Forces: Max 0.013452159 RMS 0.003714379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011279171 RMS 0.002275431 Search for a saddle point. Step number 30 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 21 22 23 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 --- -0.00427 0.00512 0.01048 0.01188 0.01221 Eigenvalues --- 0.02319 0.02624 0.02735 0.02901 0.03143 Eigenvalues --- 0.03534 0.04773 0.05518 0.06756 0.07731 Eigenvalues --- 0.08875 0.10664 0.10948 0.11037 0.11118 Eigenvalues --- 0.12722 0.13924 0.14809 0.15402 0.15758 Eigenvalues --- 0.16304 0.16832 0.18435 0.20655 0.21653 Eigenvalues --- 0.25199 0.27232 0.27490 0.27697 0.27861 Eigenvalues --- 0.28564 0.29080 0.29190 0.32536 0.35209 Eigenvalues --- 0.37733 0.45417 0.47480 0.51909 0.52486 Eigenvalues --- 0.53057 0.67983 0.80608 0.99745 6.43994 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D4 D3 D1 D33 1 0.55413 -0.32641 -0.28573 0.27172 0.22376 D28 D32 D34 D30 D26 1 -0.20575 0.19829 0.17214 0.15974 -0.14288 RFO step: Lambda0=3.082400700D-04 Lambda=-2.74970828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10631412 RMS(Int)= 0.00570081 Iteration 2 RMS(Cart)= 0.00621898 RMS(Int)= 0.00072844 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00072838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072838 Iteration 1 RMS(Cart)= 0.00013827 RMS(Int)= 0.00002494 Iteration 2 RMS(Cart)= 0.00002113 RMS(Int)= 0.00002651 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00002700 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18643 0.00011 0.00000 0.01500 0.01500 3.20143 R2 2.75995 0.00029 0.00000 0.00229 0.00229 2.76224 R3 2.74372 -0.01128 0.00000 0.00000 0.00000 2.74372 R4 3.72567 -0.00132 0.00000 0.02134 0.02200 3.74767 R5 2.63746 -0.00050 0.00000 -0.00349 -0.00345 2.63401 R6 2.64489 -0.00036 0.00000 0.00223 0.00192 2.64680 R7 2.05911 0.00002 0.00000 -0.00038 -0.00038 2.05873 R8 2.65497 0.00037 0.00000 0.00300 0.00334 2.65831 R9 2.05653 0.00007 0.00000 0.00145 0.00145 2.05798 R10 2.65750 0.00116 0.00000 -0.00419 -0.00388 2.65362 R11 2.79618 0.00048 0.00000 -0.00285 -0.00285 2.79334 R12 2.64985 0.00006 0.00000 0.00384 0.00381 2.65366 R13 2.84618 -0.00328 0.00000 -0.01821 -0.01821 2.82797 R14 2.63895 -0.00032 0.00000 -0.00376 -0.00410 2.63485 R15 2.05817 0.00003 0.00000 0.00175 0.00175 2.05992 R16 2.05707 0.00003 0.00000 0.00077 0.00077 2.05784 R17 2.09055 -0.00008 0.00000 0.00253 0.00253 2.09308 R18 2.08815 0.00270 0.00000 0.00425 0.00398 2.09213 R19 2.08837 0.00015 0.00000 0.02243 0.02243 2.11080 R20 2.09532 0.00000 0.00000 -0.00757 -0.00757 2.08775 A1 1.89905 -0.00184 0.00000 -0.02330 -0.02330 1.87575 A2 2.12512 0.00183 0.00000 0.02720 0.02797 2.15309 A3 2.64203 0.00232 0.00000 0.00498 0.00456 2.64659 A4 2.10110 -0.00073 0.00000 -0.00760 -0.00769 2.09341 A5 2.09070 0.00038 0.00000 0.00582 0.00510 2.09580 A6 2.09135 0.00034 0.00000 0.00225 0.00155 2.09289 A7 2.09600 0.00069 0.00000 0.00553 0.00621 2.10220 A8 2.09088 -0.00013 0.00000 -0.00220 -0.00312 2.08775 A9 2.09631 -0.00056 0.00000 -0.00327 -0.00423 2.09208 A10 2.08320 0.00043 0.00000 0.00480 0.00307 2.08628 A11 2.11108 -0.00142 0.00000 -0.01050 -0.01407 2.09701 A12 2.08871 0.00101 0.00000 0.00306 -0.00074 2.08797 A13 2.09876 -0.00194 0.00000 -0.01105 -0.01028 2.08848 A14 2.09822 0.00347 0.00000 0.01687 0.01622 2.11444 A15 2.08034 -0.00141 0.00000 -0.00212 -0.00283 2.07751 A16 2.09351 0.00150 0.00000 0.00921 0.00866 2.10218 A17 2.09790 -0.00093 0.00000 -0.00613 -0.00712 2.09077 A18 2.09178 -0.00057 0.00000 -0.00297 -0.00396 2.08782 A19 2.09300 0.00011 0.00000 0.00066 0.00058 2.09357 A20 2.09522 -0.00010 0.00000 -0.00050 -0.00060 2.09461 A21 2.09483 -0.00001 0.00000 0.00025 0.00014 2.09497 A22 1.95335 0.00794 0.00000 0.05641 0.05668 2.01003 A23 1.88637 -0.00458 0.00000 -0.01882 -0.01948 1.86688 A24 1.95427 -0.00082 0.00000 0.01035 0.00972 1.96399 A25 2.00601 -0.00783 0.00000 -0.06225 -0.06196 1.94405 A26 1.90484 0.00169 0.00000 0.00334 0.00288 1.90772 A27 1.95701 -0.00016 0.00000 -0.05135 -0.05149 1.90552 A28 1.96258 0.00026 0.00000 0.02120 0.02107 1.98365 A29 1.83363 -0.00043 0.00000 -0.02900 -0.02927 1.80437 D1 -2.08397 0.00290 0.00000 0.12517 0.12469 -1.95928 D2 -2.50438 0.00118 0.00000 0.06641 0.06689 -2.43749 D3 -0.64712 -0.00362 0.00000 0.00872 0.00899 -0.63813 D4 1.51278 -0.00261 0.00000 0.04593 0.04590 1.55867 D5 0.01333 -0.00008 0.00000 -0.01429 -0.01416 -0.00083 D6 -3.12692 0.00026 0.00000 -0.06729 -0.06696 3.08930 D7 -3.13740 -0.00011 0.00000 0.04504 0.04502 -3.09239 D8 0.00553 0.00023 0.00000 -0.00795 -0.00777 -0.00225 D9 0.00352 -0.00029 0.00000 0.01419 0.01400 0.01753 D10 -3.11996 -0.00051 0.00000 -0.01176 -0.01195 -3.13191 D11 -3.12892 -0.00026 0.00000 -0.04519 -0.04510 3.10916 D12 0.03078 -0.00048 0.00000 -0.07114 -0.07105 -0.04027 D13 -0.03771 0.00099 0.00000 0.02970 0.02994 -0.00777 D14 3.08277 0.00185 0.00000 -0.11554 -0.11486 2.96790 D15 3.10254 0.00066 0.00000 0.08286 0.08287 -3.09778 D16 -0.06017 0.00151 0.00000 -0.06239 -0.06194 -0.12211 D17 0.04566 -0.00162 0.00000 -0.04596 -0.04591 -0.00025 D18 3.07020 -0.00059 0.00000 -0.00937 -0.00943 3.06077 D19 -3.07509 -0.00244 0.00000 0.09756 0.09831 -2.97678 D20 -0.05055 -0.00140 0.00000 0.13415 0.13478 0.08423 D21 -1.73689 -0.00245 0.00000 0.04232 0.04183 -1.69507 D22 0.32486 -0.00293 0.00000 -0.01554 -0.01582 0.30905 D23 1.38352 -0.00160 0.00000 -0.10336 -0.10307 1.28044 D24 -2.83791 -0.00208 0.00000 -0.16121 -0.16072 -2.99863 D25 -0.02916 0.00124 0.00000 0.04609 0.04613 0.01697 D26 3.11069 0.00104 0.00000 0.12310 0.12284 -3.04965 D27 -3.05489 -0.00011 0.00000 0.00859 0.00914 -3.04576 D28 0.08496 -0.00031 0.00000 0.08561 0.08585 0.17081 D29 0.84677 -0.00328 0.00000 -0.15515 -0.15437 0.69240 D30 -1.27449 -0.00247 0.00000 -0.17884 -0.17899 -1.45348 D31 2.82228 0.00235 0.00000 -0.14105 -0.14190 2.68038 D32 -2.41065 -0.00230 0.00000 -0.11956 -0.11862 -2.52927 D33 1.75128 -0.00149 0.00000 -0.14325 -0.14325 1.60803 D34 -0.43514 0.00333 0.00000 -0.10546 -0.10616 -0.54130 D35 0.00438 -0.00027 0.00000 -0.02989 -0.03004 -0.02566 D36 3.12787 -0.00005 0.00000 -0.00396 -0.00409 3.12378 D37 -3.13548 -0.00007 0.00000 -0.10663 -0.10662 3.04109 D38 -0.01199 0.00015 0.00000 -0.08070 -0.08067 -0.09266 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.555845 0.001800 NO RMS Displacement 0.106613 0.001200 NO Predicted change in Energy=-1.559653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.168978 -0.385968 -0.406774 2 8 0 1.687741 1.233510 -0.281257 3 8 0 3.331112 -0.567015 0.461142 4 6 0 -2.967931 -0.924006 -0.152103 5 6 0 -1.697743 -1.482207 -0.018395 6 6 0 -0.566292 -0.656498 0.111513 7 6 0 -0.722300 0.738961 0.096384 8 6 0 -2.004340 1.293354 -0.048368 9 6 0 -3.122902 0.468014 -0.156585 10 1 0 -3.844656 -1.568440 -0.206159 11 1 0 -1.588190 -2.564468 0.033673 12 1 0 -2.119666 2.372813 -0.146878 13 1 0 -4.115671 0.905239 -0.251894 14 6 0 0.440519 1.650473 0.334074 15 6 0 0.742517 -1.241717 0.471412 16 1 0 0.646874 1.802983 1.411551 17 1 0 0.288954 2.633427 -0.152256 18 1 0 0.904515 -1.130064 1.570933 19 1 0 0.797982 -2.333881 0.314379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.694123 0.000000 3 O 1.461715 2.548276 0.000000 4 C 5.171284 5.132917 6.338884 0.000000 5 C 4.037835 4.348071 5.133899 1.393859 0.000000 6 C 2.797054 2.967670 3.914078 2.430828 1.406717 7 C 3.142948 2.489074 4.274198 2.805364 2.428632 8 C 4.512778 3.699903 5.673414 2.419908 2.792605 9 C 5.366179 4.872762 6.565605 1.400627 2.419408 10 H 6.132070 6.201934 7.275974 1.089433 2.156832 11 H 4.365337 5.025489 5.326545 2.151584 1.089037 12 H 5.105966 3.976483 6.222801 3.404203 3.880168 13 H 6.417789 5.812763 7.624338 2.161805 3.405994 14 C 2.771916 1.451914 3.645398 4.299051 3.809210 15 C 1.881039 2.754398 2.675099 3.775862 2.500523 16 H 3.227168 2.067197 3.704767 4.790438 4.281875 17 H 3.565953 1.983183 4.458005 4.823135 4.572015 18 H 2.462493 3.103310 2.727093 4.243483 3.069481 19 H 2.488786 3.724612 3.091942 4.048142 2.657956 6 7 8 9 10 6 C 0.000000 7 C 1.404234 0.000000 8 C 2.428059 1.404255 0.000000 9 C 2.805826 2.429052 1.394301 0.000000 10 H 3.417635 3.894193 3.406102 2.161142 0.000000 11 H 2.165799 3.415603 3.881070 3.404040 2.478150 12 H 3.414156 2.163626 1.090062 2.152866 4.302625 13 H 3.894763 3.415247 2.156333 1.088962 2.488902 14 C 2.526918 1.496495 2.500226 3.786413 5.386648 15 C 1.478171 2.491871 3.773855 4.273058 4.648441 16 H 3.034949 2.176337 3.069205 4.295626 5.844427 17 H 3.409490 2.161818 2.658154 4.041013 5.894516 18 H 2.125428 2.883414 4.117831 4.664574 5.089681 19 H 2.171638 3.435278 4.597981 4.842081 4.734020 11 12 13 14 15 11 H 0.000000 12 H 4.969085 0.000000 13 H 4.302159 2.479685 0.000000 14 C 4.687390 2.703264 4.653772 0.000000 15 C 2.715415 4.651795 5.360464 2.911156 0.000000 16 H 5.095948 3.226011 5.123946 1.107609 3.187979 17 H 5.529588 2.422684 4.732576 1.107107 3.951129 18 H 3.261021 4.936262 5.715542 3.078392 1.116986 19 H 2.413666 5.556833 5.912406 4.000406 1.104789 16 17 18 19 16 H 0.000000 17 H 1.806442 0.000000 18 H 2.948652 4.184753 0.000000 19 H 4.282554 5.015078 1.743403 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 16 0 2.094755 -0.306021 -0.473166 2 8 0 1.579633 1.297489 -0.290252 3 8 0 3.277854 -0.485399 0.366305 4 6 0 -3.022535 -0.970290 -0.135129 5 6 0 -1.737624 -1.502555 -0.042711 6 6 0 -0.622756 -0.654983 0.089745 7 6 0 -0.810552 0.736327 0.119139 8 6 0 -2.107446 1.264835 0.015801 9 6 0 -3.209003 0.417295 -0.095216 10 1 0 -3.885371 -1.633028 -0.191326 11 1 0 -1.602604 -2.583044 -0.024978 12 1 0 -2.249104 2.343750 -0.048317 13 1 0 -4.213116 0.833978 -0.158231 14 6 0 0.335889 1.667214 0.361253 15 6 0 0.705904 -1.219974 0.406659 16 1 0 0.560305 1.792854 1.438588 17 1 0 0.152415 2.660207 -0.092607 18 1 0 0.887349 -1.136837 1.505669 19 1 0 0.782892 -2.305491 0.216177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4277188 0.6685384 0.5459964 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 339.0290427671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001020 0.002850 0.001932 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729597957175E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013238755 -0.001891595 0.008948062 2 8 -0.014685780 -0.000948262 0.000647153 3 8 -0.003331605 -0.001712989 -0.000176454 4 6 -0.000136819 0.000497256 0.002997229 5 6 -0.000122161 -0.001244764 -0.000668916 6 6 0.000140434 -0.000815359 0.007691220 7 6 -0.000681434 -0.000128860 0.002280504 8 6 0.000925099 0.000394723 -0.008134844 9 6 -0.000421107 0.000144852 -0.001821023 10 1 0.000282661 -0.000006827 -0.001553002 11 1 0.000471399 0.000052241 -0.001595629 12 1 -0.000464138 0.000241676 0.003816023 13 1 0.000125524 -0.000096160 0.000081803 14 6 0.015289392 -0.003114596 -0.005730936 15 6 0.012781440 0.004657945 -0.001030089 16 1 -0.000422780 -0.001865545 -0.000045775 17 1 0.000819853 0.003121170 0.000030462 18 1 0.000684620 -0.000030875 -0.002399392 19 1 0.001984158 0.002745969 -0.003336393 ------------------------------------------------------------------- Cartesian Forces: Max 0.015289392 RMS 0.004516877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064507435 RMS 0.012820749 Search for a saddle point. Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 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 --- -0.00470 0.00580 0.00918 0.01218 0.01599 Eigenvalues --- 0.02276 0.02628 0.02732 0.02863 0.03066 Eigenvalues --- 0.03551 0.04766 0.05535 0.06772 0.07705 Eigenvalues --- 0.08876 0.10704 0.10927 0.11017 0.11098 Eigenvalues --- 0.12807 0.13957 0.14875 0.15402 0.15747 Eigenvalues --- 0.16330 0.16857 0.18353 0.20665 0.21715 Eigenvalues --- 0.25200 0.27229 0.27492 0.27715 0.27912 Eigenvalues --- 0.28581 0.29081 0.29189 0.32471 0.35286 Eigenvalues --- 0.37741 0.45430 0.47577 0.51919 0.52473 Eigenvalues --- 0.53038 0.67987 0.80702 1.00373 6.45658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D28 D3 1 0.58895 0.35560 -0.28979 -0.25519 -0.25432 D26 D38 D37 D27 D33 1 -0.18290 0.18165 0.17134 -0.16249 0.15219 RFO step: Lambda0=1.102908423D-03 Lambda=-5.22917587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09537041 RMS(Int)= 0.00936914 Iteration 2 RMS(Cart)= 0.01915368 RMS(Int)= 0.00037043 Iteration 3 RMS(Cart)= 0.00036694 RMS(Int)= 0.00030781 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00030781 Iteration 1 RMS(Cart)= 0.00008817 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001619 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20143 -0.00191 0.00000 -0.01201 -0.01201 3.18942 R2 2.76224 -0.00254 0.00000 0.00099 0.00099 2.76324 R3 2.74372 -0.04175 0.00000 0.00000 0.00000 2.74372 R4 3.74767 0.00750 0.00000 -0.03448 -0.03435 3.71332 R5 2.63401 0.00378 0.00000 0.00627 0.00627 2.64028 R6 2.64680 0.00522 0.00000 -0.00462 -0.00466 2.64214 R7 2.05873 -0.00015 0.00000 -0.00016 -0.00016 2.05857 R8 2.65831 -0.00123 0.00000 -0.00755 -0.00751 2.65080 R9 2.05798 -0.00008 0.00000 -0.00076 -0.00076 2.05722 R10 2.65362 -0.00928 0.00000 0.01798 0.01802 2.67164 R11 2.79334 0.00911 0.00000 0.01391 0.01391 2.80725 R12 2.65366 -0.00312 0.00000 -0.00748 -0.00749 2.64617 R13 2.82797 -0.01542 0.00000 -0.01222 -0.01222 2.81575 R14 2.63485 0.00175 0.00000 0.00565 0.00562 2.64047 R15 2.05992 -0.00006 0.00000 -0.00031 -0.00031 2.05961 R16 2.05784 -0.00016 0.00000 -0.00073 -0.00073 2.05711 R17 2.09308 -0.00038 0.00000 -0.00575 -0.00575 2.08733 R18 2.09213 0.00524 0.00000 0.02618 0.02651 2.11864 R19 2.11080 -0.00227 0.00000 -0.01531 -0.01531 2.09549 R20 2.08775 -0.00214 0.00000 0.00303 0.00303 2.09078 A1 1.87575 0.00425 0.00000 0.00200 0.00200 1.87775 A2 2.15309 -0.02698 0.00000 -0.00599 -0.00442 2.14867 A3 2.64659 -0.02885 0.00000 -0.01728 -0.01795 2.62864 A4 2.09341 0.00262 0.00000 0.00559 0.00534 2.09874 A5 2.09580 -0.00139 0.00000 -0.00683 -0.00671 2.08909 A6 2.09289 -0.00114 0.00000 0.00149 0.00161 2.09450 A7 2.10220 -0.00482 0.00000 -0.00457 -0.00480 2.09741 A8 2.08775 0.00284 0.00000 0.00566 0.00568 2.09343 A9 2.09208 0.00208 0.00000 -0.00017 -0.00015 2.09194 A10 2.08628 -0.00103 0.00000 -0.00097 -0.00112 2.08515 A11 2.09701 0.01939 0.00000 0.01701 0.01708 2.11409 A12 2.08797 -0.01744 0.00000 -0.01736 -0.01731 2.07066 A13 2.08848 0.01204 0.00000 0.00264 0.00227 2.09075 A14 2.11444 -0.04512 0.00000 -0.02009 -0.02013 2.09430 A15 2.07751 0.03334 0.00000 0.01504 0.01492 2.09243 A16 2.10218 -0.00881 0.00000 -0.00385 -0.00425 2.09793 A17 2.09077 0.00449 0.00000 0.00236 0.00233 2.09311 A18 2.08782 0.00445 0.00000 -0.00055 -0.00055 2.08726 A19 2.09357 0.00001 0.00000 0.00001 -0.00029 2.09328 A20 2.09461 -0.00003 0.00000 0.00164 0.00175 2.09636 A21 2.09497 0.00003 0.00000 -0.00156 -0.00145 2.09352 A22 2.01003 -0.06451 0.00000 -0.04724 -0.04663 1.96340 A23 1.86688 0.01635 0.00000 0.04431 0.04452 1.91140 A24 1.96399 0.01075 0.00000 0.00545 0.00547 1.96947 A25 1.94405 0.01660 0.00000 0.05789 0.05783 2.00188 A26 1.90772 -0.00250 0.00000 -0.03037 -0.03062 1.87709 A27 1.90552 0.00224 0.00000 0.02769 0.02761 1.93313 A28 1.98365 0.00209 0.00000 -0.00222 -0.00229 1.98137 A29 1.80437 0.00096 0.00000 0.00508 0.00494 1.80930 D1 -1.95928 -0.00756 0.00000 -0.20531 -0.20638 -2.16567 D2 -2.43749 0.01359 0.00000 -0.28172 -0.28064 -2.71813 D3 -0.63813 0.01265 0.00000 0.08968 0.09023 -0.54790 D4 1.55867 -0.00630 0.00000 0.09849 0.09842 1.65709 D5 -0.00083 0.00078 0.00000 0.03035 0.03033 0.02949 D6 3.08930 0.00292 0.00000 0.05104 0.05108 3.14039 D7 -3.09239 -0.00116 0.00000 0.02451 0.02453 -3.06786 D8 -0.00225 0.00097 0.00000 0.04520 0.04528 0.04303 D9 0.01753 -0.00081 0.00000 0.01699 0.01701 0.03454 D10 -3.13191 -0.00040 0.00000 0.03181 0.03189 -3.10001 D11 3.10916 0.00113 0.00000 0.02258 0.02259 3.13175 D12 -0.04027 0.00154 0.00000 0.03740 0.03747 -0.00280 D13 -0.00777 0.00038 0.00000 -0.03862 -0.03853 -0.04630 D14 2.96790 0.00501 0.00000 -0.04942 -0.04938 2.91852 D15 -3.09778 -0.00178 0.00000 -0.05953 -0.05944 3.12597 D16 -0.12211 0.00285 0.00000 -0.07033 -0.07029 -0.19240 D17 -0.00025 -0.00150 0.00000 -0.00017 -0.00016 -0.00040 D18 3.06077 0.00373 0.00000 -0.03464 -0.03431 3.02646 D19 -2.97678 -0.00964 0.00000 0.00729 0.00716 -2.96962 D20 0.08423 -0.00441 0.00000 -0.02719 -0.02699 0.05724 D21 -1.69507 -0.00336 0.00000 -0.04042 -0.04047 -1.73553 D22 0.30905 0.00050 0.00000 -0.01761 -0.01755 0.29150 D23 1.28044 0.00285 0.00000 -0.04966 -0.04972 1.23072 D24 -2.99863 0.00670 0.00000 -0.02686 -0.02681 -3.02544 D25 0.01697 0.00142 0.00000 0.04737 0.04730 0.06427 D26 -3.04965 -0.00075 0.00000 0.07892 0.07885 -2.97080 D27 -3.04576 -0.00009 0.00000 0.08273 0.08304 -2.96272 D28 0.17081 -0.00226 0.00000 0.11428 0.11459 0.28540 D29 0.69240 -0.01620 0.00000 0.05140 0.05182 0.74422 D30 -1.45348 0.00413 0.00000 0.02421 0.02433 -1.42915 D31 2.68038 -0.01300 0.00000 0.01649 0.01586 2.69624 D32 -2.52927 -0.01193 0.00000 0.01658 0.01707 -2.51221 D33 1.60803 0.00840 0.00000 -0.01060 -0.01043 1.59761 D34 -0.54130 -0.00873 0.00000 -0.01832 -0.01890 -0.56019 D35 -0.02566 -0.00016 0.00000 -0.05592 -0.05584 -0.08149 D36 3.12378 -0.00057 0.00000 -0.07076 -0.07071 3.05307 D37 3.04109 0.00201 0.00000 -0.08729 -0.08716 2.95393 D38 -0.09266 0.00159 0.00000 -0.10213 -0.10203 -0.19469 Item Value Threshold Converged? Maximum Force 0.058269 0.000450 NO RMS Force 0.011932 0.000300 NO Maximum Displacement 0.533011 0.001800 NO RMS Displacement 0.100616 0.001200 NO Predicted change in Energy=-2.072835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.019220 -0.418397 -0.480481 2 8 0 1.661639 1.207634 -0.203503 3 8 0 3.291356 -0.709592 0.179085 4 6 0 -2.945994 -0.928745 -0.163715 5 6 0 -1.669828 -1.481026 -0.027762 6 6 0 -0.553705 -0.646391 0.131417 7 6 0 -0.723789 0.756676 0.096536 8 6 0 -2.000667 1.298116 -0.096452 9 6 0 -3.115052 0.459090 -0.177432 10 1 0 -3.814630 -1.583919 -0.217528 11 1 0 -1.544024 -2.562311 -0.016569 12 1 0 -2.116042 2.365678 -0.283216 13 1 0 -4.113759 0.886975 -0.244472 14 6 0 0.423661 1.654134 0.409767 15 6 0 0.760473 -1.193997 0.555524 16 1 0 0.577659 1.790362 1.495031 17 1 0 0.361358 2.673230 -0.053383 18 1 0 0.922443 -1.031363 1.640392 19 1 0 0.839180 -2.291645 0.441150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.687767 0.000000 3 O 1.462242 2.545212 0.000000 4 C 5.001414 5.078975 6.250606 0.000000 5 C 3.865645 4.284676 5.025061 1.397175 0.000000 6 C 2.654495 2.908150 3.845876 2.426906 1.402741 7 C 3.039382 2.446151 4.275294 2.801173 2.432643 8 C 4.387868 3.664988 5.666773 2.420140 2.799608 9 C 5.217525 4.835057 6.521885 1.398162 2.423866 10 H 5.954947 6.146746 7.170549 1.089347 2.155638 11 H 4.184291 4.952142 5.181868 2.157709 1.088636 12 H 4.989025 3.951999 6.237864 3.399459 3.880914 13 H 6.274801 5.784438 7.587104 2.160333 3.409867 14 C 2.762921 1.451914 3.723451 4.284241 3.795175 15 C 1.805355 2.675080 2.604174 3.784912 2.515744 16 H 3.295354 2.097523 3.917351 4.749854 4.251127 17 H 3.533988 1.965004 4.481340 4.891316 4.624307 18 H 2.465107 2.993237 2.801911 4.269677 3.115253 19 H 2.398115 3.651981 2.929972 4.068280 2.678078 6 7 8 9 10 6 C 0.000000 7 C 1.413769 0.000000 8 C 2.434488 1.400293 0.000000 9 C 2.806773 2.425233 1.397274 0.000000 10 H 3.410916 3.889771 3.407528 2.159839 0.000000 11 H 2.161800 3.420709 3.888162 3.409233 2.480581 12 H 3.418388 2.161358 1.089899 2.155061 4.299864 13 H 3.894417 3.409569 2.157800 1.088575 2.489081 14 C 2.514983 1.490029 2.502073 3.780928 5.370437 15 C 1.485532 2.493757 3.776188 4.276636 4.656309 16 H 3.012839 2.172110 3.069672 4.266794 5.797485 17 H 3.448388 2.207532 2.733487 4.123497 5.965662 18 H 2.145746 2.879349 4.121611 4.671970 5.118305 19 H 2.177826 3.442948 4.608702 4.856453 4.753176 11 12 13 14 15 11 H 0.000000 12 H 4.968237 0.000000 13 H 4.307325 2.485746 0.000000 14 C 4.672468 2.727014 4.648089 0.000000 15 C 2.740490 4.652860 5.359904 2.871678 0.000000 16 H 5.072696 3.278593 5.084425 1.104568 3.134086 17 H 5.571600 2.506974 4.822228 1.121136 3.935162 18 H 3.342572 4.946973 5.709296 2.995850 1.108884 19 H 2.441809 5.563155 5.924973 3.967721 1.106394 16 17 18 19 16 H 0.000000 17 H 1.795502 0.000000 18 H 2.846426 4.111897 0.000000 19 H 4.223960 5.012271 1.741673 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 16 0 1.984048 -0.301423 -0.484765 2 8 0 1.561711 1.307305 -0.198092 3 8 0 3.270849 -0.543150 0.166280 4 6 0 -2.954150 -1.016465 -0.142622 5 6 0 -1.655648 -1.516532 -0.016433 6 6 0 -0.573781 -0.637535 0.140444 7 6 0 -0.801446 0.757516 0.113162 8 6 0 -2.100545 1.246979 -0.070107 9 6 0 -3.180043 0.363314 -0.148818 10 1 0 -3.795491 -1.706475 -0.194672 11 1 0 -1.485556 -2.591785 -0.011067 12 1 0 -2.260671 2.309738 -0.251164 13 1 0 -4.195825 0.750164 -0.208237 14 6 0 0.310037 1.699874 0.424209 15 6 0 0.764177 -1.132668 0.554587 16 1 0 0.464601 1.837418 1.509227 17 1 0 0.203324 2.717631 -0.033753 18 1 0 0.925620 -0.968412 1.639290 19 1 0 0.887158 -2.225637 0.434577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051606 0.6928008 0.5626078 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 340.4816352443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005296 -0.002156 -0.004568 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710484576645E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009488149 0.002557537 0.000237553 2 8 -0.010606488 0.008550349 0.004429981 3 8 0.001574545 0.000207020 -0.000378451 4 6 0.000041117 -0.000612474 0.002768184 5 6 0.000736076 -0.000245656 -0.002091856 6 6 -0.005039657 0.003525293 0.013587794 7 6 -0.004602153 -0.004850267 0.004944204 8 6 0.000570542 -0.000538146 -0.010034774 9 6 0.000089832 -0.000082434 -0.001310535 10 1 -0.000021905 0.000007532 -0.001438706 11 1 -0.000236598 -0.000056937 -0.000000316 12 1 -0.000764160 0.000981057 0.006245668 13 1 0.000012184 0.000030504 -0.001412033 14 6 0.019189767 0.003504367 -0.013693799 15 6 -0.009234698 -0.006400640 -0.004392897 16 1 0.002123257 -0.004022624 0.000292139 17 1 -0.003919716 -0.003290305 0.002081480 18 1 0.001410201 0.001581341 -0.000209952 19 1 -0.000810293 -0.000845517 0.000376316 ------------------------------------------------------------------- Cartesian Forces: Max 0.019189767 RMS 0.005177213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041687485 RMS 0.008060792 Search for a saddle point. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02000 0.00739 0.01102 0.01224 0.01627 Eigenvalues --- 0.02313 0.02630 0.02733 0.02908 0.03127 Eigenvalues --- 0.03556 0.04783 0.05532 0.06861 0.07773 Eigenvalues --- 0.08880 0.10728 0.10912 0.11010 0.11106 Eigenvalues --- 0.12816 0.13943 0.14974 0.15474 0.15762 Eigenvalues --- 0.16380 0.16931 0.18579 0.20963 0.21910 Eigenvalues --- 0.25251 0.27234 0.27495 0.27720 0.27952 Eigenvalues --- 0.28585 0.29085 0.29188 0.32261 0.35181 Eigenvalues --- 0.37700 0.45470 0.47424 0.51902 0.52455 Eigenvalues --- 0.53001 0.67969 0.80260 1.01547 6.47014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D4 D20 1 0.65265 0.45008 -0.31749 -0.27108 0.14909 D21 D15 A3 D6 D27 1 0.14267 0.12322 0.12217 -0.11413 -0.10202 RFO step: Lambda0=5.322765090D-04 Lambda=-6.97953050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05092657 RMS(Int)= 0.00172781 Iteration 2 RMS(Cart)= 0.00273120 RMS(Int)= 0.00047129 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00047128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047128 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18942 -0.00030 0.00000 -0.00088 -0.00088 3.18853 R2 2.76324 0.00116 0.00000 -0.00219 -0.00219 2.76104 R3 2.74372 0.00548 0.00000 0.00000 0.00000 2.74372 R4 3.71332 -0.00855 0.00000 0.00794 0.00766 3.72098 R5 2.64028 -0.00275 0.00000 -0.00442 -0.00441 2.63587 R6 2.64214 -0.00319 0.00000 0.00373 0.00354 2.64568 R7 2.05857 0.00008 0.00000 0.00048 0.00048 2.05904 R8 2.65080 0.00107 0.00000 0.00510 0.00530 2.65610 R9 2.05722 0.00003 0.00000 0.00007 0.00007 2.05730 R10 2.67164 0.00482 0.00000 -0.01339 -0.01319 2.65844 R11 2.80725 -0.00676 0.00000 -0.01087 -0.01087 2.79637 R12 2.64617 0.00341 0.00000 0.00532 0.00531 2.65148 R13 2.81575 0.01679 0.00000 0.02240 0.02240 2.83815 R14 2.64047 -0.00068 0.00000 -0.00265 -0.00286 2.63760 R15 2.05961 -0.00003 0.00000 -0.00064 -0.00064 2.05897 R16 2.05711 0.00009 0.00000 0.00023 0.00023 2.05734 R17 2.08733 0.00009 0.00000 0.00311 0.00311 2.09044 R18 2.11864 -0.00209 0.00000 -0.02946 -0.02895 2.08969 R19 2.09549 0.00023 0.00000 -0.00065 -0.00065 2.09484 R20 2.09078 0.00074 0.00000 -0.00070 -0.00070 2.09009 A1 1.87775 -0.00045 0.00000 0.01011 0.01011 1.88787 A2 2.14867 0.01427 0.00000 -0.01081 -0.00934 2.13933 A3 2.62864 0.01542 0.00000 0.01276 0.01163 2.64027 A4 2.09874 -0.00172 0.00000 -0.00073 -0.00079 2.09795 A5 2.08909 0.00099 0.00000 0.00351 0.00321 2.09229 A6 2.09450 0.00077 0.00000 -0.00128 -0.00158 2.09292 A7 2.09741 0.00304 0.00000 0.00056 0.00097 2.09838 A8 2.09343 -0.00175 0.00000 -0.00028 -0.00071 2.09273 A9 2.09194 -0.00127 0.00000 0.00057 0.00014 2.09208 A10 2.08515 0.00142 0.00000 0.00064 -0.00039 2.08476 A11 2.11409 -0.01254 0.00000 -0.00154 -0.00372 2.11037 A12 2.07066 0.01140 0.00000 0.01770 0.01559 2.08625 A13 2.09075 -0.00839 0.00000 0.00181 0.00229 2.09304 A14 2.09430 0.02986 0.00000 0.01024 0.00990 2.10420 A15 2.09243 -0.02146 0.00000 -0.00997 -0.01030 2.08213 A16 2.09793 0.00575 0.00000 0.00053 -0.00009 2.09784 A17 2.09311 -0.00276 0.00000 0.00211 0.00129 2.09439 A18 2.08726 -0.00282 0.00000 0.00401 0.00319 2.09045 A19 2.09328 -0.00006 0.00000 -0.00029 -0.00035 2.09293 A20 2.09636 0.00002 0.00000 -0.00124 -0.00121 2.09515 A21 2.09352 0.00004 0.00000 0.00150 0.00153 2.09505 A22 1.96340 0.04169 0.00000 0.00759 0.00757 1.97097 A23 1.91140 -0.01483 0.00000 -0.02583 -0.02599 1.88541 A24 1.96947 -0.00734 0.00000 -0.01665 -0.01681 1.95266 A25 2.00188 -0.01686 0.00000 -0.00752 -0.00741 1.99447 A26 1.87709 0.00363 0.00000 0.02816 0.02823 1.90533 A27 1.93313 0.00144 0.00000 0.01213 0.01209 1.94523 A28 1.98137 -0.00110 0.00000 -0.00362 -0.00366 1.97771 A29 1.80930 0.00050 0.00000 0.01591 0.01584 1.82514 D1 -2.16567 0.00468 0.00000 0.08291 0.08235 -2.08332 D2 -2.71813 -0.00768 0.00000 0.16257 0.16313 -2.55500 D3 -0.54790 -0.01097 0.00000 -0.06326 -0.06336 -0.61126 D4 1.65709 -0.00107 0.00000 -0.09949 -0.09936 1.55773 D5 0.02949 0.00014 0.00000 -0.00291 -0.00303 0.02646 D6 3.14039 0.00068 0.00000 0.02880 0.02860 -3.11420 D7 -3.06786 -0.00080 0.00000 -0.04198 -0.04205 -3.10991 D8 0.04303 -0.00026 0.00000 -0.01027 -0.01042 0.03261 D9 0.03454 -0.00008 0.00000 -0.01374 -0.01371 0.02082 D10 -3.10001 -0.00036 0.00000 -0.00950 -0.00944 -3.10945 D11 3.13175 0.00087 0.00000 0.02557 0.02544 -3.12599 D12 -0.00280 0.00059 0.00000 0.02981 0.02971 0.02691 D13 -0.04630 -0.00077 0.00000 -0.00602 -0.00592 -0.05221 D14 2.91852 0.00226 0.00000 0.10659 0.10600 3.02452 D15 3.12597 -0.00130 0.00000 -0.03768 -0.03752 3.08845 D16 -0.19240 0.00173 0.00000 0.07493 0.07440 -0.11800 D17 -0.00040 0.00130 0.00000 0.03146 0.03146 0.03106 D18 3.02646 -0.00001 0.00000 0.05157 0.05175 3.07821 D19 -2.96962 0.00076 0.00000 -0.07645 -0.07696 -3.04659 D20 0.05724 -0.00056 0.00000 -0.05634 -0.05667 0.00057 D21 -1.73553 -0.00282 0.00000 -0.04505 -0.04527 -1.78081 D22 0.29150 -0.00192 0.00000 -0.01912 -0.01930 0.27220 D23 1.23072 -0.00078 0.00000 0.06498 0.06516 1.29587 D24 -3.02544 0.00011 0.00000 0.09090 0.09113 -2.93430 D25 0.06427 -0.00113 0.00000 -0.04827 -0.04841 0.01586 D26 -2.97080 -0.00274 0.00000 -0.12072 -0.12077 -3.09157 D27 -2.96272 -0.00322 0.00000 -0.06970 -0.06977 -3.03249 D28 0.28540 -0.00483 0.00000 -0.14215 -0.14213 0.14326 D29 0.74422 0.00482 0.00000 0.04514 0.04521 0.78944 D30 -1.42915 -0.00262 0.00000 0.08699 0.08690 -1.34225 D31 2.69624 0.01222 0.00000 0.06843 0.06833 2.76457 D32 -2.51221 0.00438 0.00000 0.06605 0.06620 -2.44601 D33 1.59761 -0.00307 0.00000 0.10790 0.10789 1.70549 D34 -0.56019 0.01177 0.00000 0.08934 0.08932 -0.47087 D35 -0.08149 0.00029 0.00000 0.03951 0.03955 -0.04195 D36 3.05307 0.00057 0.00000 0.03527 0.03526 3.08833 D37 2.95393 0.00190 0.00000 0.11161 0.11163 3.06556 D38 -0.19469 0.00218 0.00000 0.10737 0.10735 -0.08735 Item Value Threshold Converged? Maximum Force 0.040841 0.000450 NO RMS Force 0.008082 0.000300 NO Maximum Displacement 0.161941 0.001800 NO RMS Displacement 0.051032 0.001200 NO Predicted change in Energy=-3.860042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.050613 -0.394994 -0.475117 2 8 0 1.651364 1.231860 -0.272825 3 8 0 3.312595 -0.643921 0.217846 4 6 0 -2.957150 -0.927106 -0.160962 5 6 0 -1.691932 -1.482345 0.030143 6 6 0 -0.573031 -0.649971 0.205584 7 6 0 -0.729630 0.745673 0.123706 8 6 0 -2.001958 1.295623 -0.094094 9 6 0 -3.116051 0.462982 -0.210931 10 1 0 -3.824981 -1.577410 -0.266780 11 1 0 -1.570185 -2.564118 0.042645 12 1 0 -2.118018 2.373358 -0.204350 13 1 0 -4.108570 0.894198 -0.330167 14 6 0 0.431456 1.661167 0.387158 15 6 0 0.748556 -1.216413 0.555287 16 1 0 0.643121 1.757778 1.468627 17 1 0 0.324186 2.669778 -0.053323 18 1 0 0.974393 -1.083687 1.632434 19 1 0 0.814722 -2.307941 0.389509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.687299 0.000000 3 O 1.461082 2.553234 0.000000 4 C 5.045743 5.090387 6.287558 0.000000 5 C 3.929919 4.316981 5.077744 1.394843 0.000000 6 C 2.722476 2.952643 3.885651 2.427999 1.405548 7 C 3.064223 2.462264 4.275443 2.800191 2.428754 8 C 4.407573 3.658247 5.666005 2.420203 2.797974 9 C 5.244077 4.829415 6.537322 1.400032 2.422918 10 H 5.997009 6.154867 7.214656 1.089598 2.155713 11 H 4.252452 4.988722 5.249704 2.155211 1.088674 12 H 5.011444 3.939028 6.226859 3.405742 3.886255 13 H 6.294328 5.770107 7.598672 2.161376 3.408506 14 C 2.755537 1.451914 3.693651 4.299098 3.810238 15 C 1.852515 2.737677 2.648756 3.785362 2.510474 16 H 3.223911 2.079855 3.802460 4.777667 4.245010 17 H 3.542780 1.969058 4.470428 4.869940 4.616473 18 H 2.464613 3.074095 2.767967 4.324097 3.136169 19 H 2.436056 3.697141 3.006294 4.054225 2.663469 6 7 8 9 10 6 C 0.000000 7 C 1.406788 0.000000 8 C 2.432483 1.403104 0.000000 9 C 2.806974 2.426294 1.395760 0.000000 10 H 3.414447 3.889781 3.406986 2.160764 0.000000 11 H 2.164444 3.415819 3.886222 3.408422 2.480614 12 H 3.419875 2.164393 1.089559 2.155376 4.304205 13 H 3.895063 3.412520 2.157472 1.088695 2.488631 14 C 2.526525 1.501884 2.507336 3.791856 5.388253 15 C 1.479778 2.494209 3.781184 4.282832 4.660832 16 H 2.978516 2.172006 3.106787 4.316108 5.839439 17 H 3.448589 2.200919 2.702019 4.090234 5.941359 18 H 2.149078 2.920020 4.183382 4.745726 5.185053 19 H 2.169920 3.432235 4.599265 4.846599 4.742493 11 12 13 14 15 11 H 0.000000 12 H 4.973911 0.000000 13 H 4.306081 2.483152 0.000000 14 C 4.688101 2.712364 4.659897 0.000000 15 C 2.730507 4.656259 5.369393 2.899877 0.000000 16 H 5.060724 3.286590 5.153639 1.106214 3.113057 17 H 5.567002 2.464758 4.783163 1.105815 3.956384 18 H 3.345741 4.988782 5.796580 3.062633 1.108542 19 H 2.423576 5.555915 5.916961 3.987571 1.106026 16 17 18 19 16 H 0.000000 17 H 1.802719 0.000000 18 H 2.865397 4.165699 0.000000 19 H 4.209990 5.021395 1.751900 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 16 0 2.009133 -0.296994 -0.490884 2 8 0 1.561761 1.310975 -0.243357 3 8 0 3.282111 -0.525480 0.188882 4 6 0 -2.978213 -0.990043 -0.165950 5 6 0 -1.695601 -1.511214 0.003971 6 6 0 -0.601539 -0.649963 0.195909 7 6 0 -0.800995 0.741921 0.152000 8 6 0 -2.090709 1.258295 -0.044711 9 6 0 -3.179617 0.395374 -0.178097 10 1 0 -3.826461 -1.663540 -0.284699 11 1 0 -1.540931 -2.588712 -0.012940 12 1 0 -2.240140 2.334518 -0.125655 13 1 0 -4.185471 0.799056 -0.280842 14 6 0 0.333216 1.685184 0.433918 15 6 0 0.738680 -1.184801 0.523789 16 1 0 0.548128 1.759572 1.516502 17 1 0 0.192753 2.701345 0.020986 18 1 0 0.966634 -1.073780 1.602945 19 1 0 0.837056 -2.269028 0.328682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3925301 0.6850190 0.5576465 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 339.7578842585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005161 0.000089 0.002829 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.750068431284E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 16 -0.001671844 -0.002293107 0.003902592 2 8 -0.012557052 0.003355915 0.003417565 3 8 -0.001262092 -0.000296725 0.000853204 4 6 -0.000164340 -0.000172851 -0.000089284 5 6 0.000693538 -0.000322468 -0.002002091 6 6 -0.000894513 0.000437285 0.003447450 7 6 -0.000682332 0.004201003 0.005424685 8 6 0.000609834 -0.000924568 -0.004151644 9 6 0.000114869 0.000271869 0.000282130 10 1 0.000040390 0.000083102 -0.000101551 11 1 -0.000205905 0.000036430 0.001164850 12 1 -0.000245098 0.000168913 0.002118278 13 1 0.000158358 -0.000068256 -0.001058911 14 6 0.014166550 -0.007686393 -0.007725406 15 6 0.004195817 0.001288028 -0.005334333 16 1 0.000624828 -0.001563110 0.000097852 17 1 -0.003116871 0.002024175 0.000069826 18 1 -0.000077108 0.000567924 -0.000307365 19 1 0.000272971 0.000892833 -0.000007847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014166550 RMS 0.003459777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021171334 RMS 0.004075407 Search for a saddle point. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 21 22 23 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 --- -0.01193 0.00740 0.01094 0.01230 0.01796 Eigenvalues --- 0.02363 0.02631 0.02734 0.02911 0.03074 Eigenvalues --- 0.03388 0.04750 0.05546 0.06819 0.07774 Eigenvalues --- 0.08889 0.10778 0.10948 0.11033 0.11118 Eigenvalues --- 0.12791 0.13988 0.15005 0.15526 0.15809 Eigenvalues --- 0.16493 0.16913 0.18588 0.21323 0.22103 Eigenvalues --- 0.25344 0.27240 0.27497 0.27733 0.27986 Eigenvalues --- 0.28589 0.29093 0.29192 0.32536 0.35359 Eigenvalues --- 0.37755 0.45486 0.47462 0.51909 0.52481 Eigenvalues --- 0.53039 0.67979 0.80668 1.02166 6.52312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D4 D34 1 0.68378 0.38350 -0.32632 -0.32379 0.10668 D33 D32 A3 D31 D30 1 0.10401 0.09676 0.09561 0.09489 0.09223 RFO step: Lambda0=1.637995359D-03 Lambda=-3.35309706D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02931963 RMS(Int)= 0.00663955 Iteration 2 RMS(Cart)= 0.01407730 RMS(Int)= 0.00066943 Iteration 3 RMS(Cart)= 0.00027619 RMS(Int)= 0.00065851 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00065851 Iteration 1 RMS(Cart)= 0.00005481 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001005 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18853 0.00123 0.00000 0.00611 0.00611 3.19464 R2 2.76104 -0.00063 0.00000 -0.00093 -0.00093 2.76011 R3 2.74372 -0.02117 0.00000 0.00000 0.00000 2.74372 R4 3.72098 0.00275 0.00000 -0.02902 -0.02968 3.69130 R5 2.63587 0.00097 0.00000 -0.00012 -0.00012 2.63575 R6 2.64568 0.00147 0.00000 0.00014 0.00014 2.64582 R7 2.05904 -0.00007 0.00000 0.00008 0.00008 2.05912 R8 2.65610 -0.00051 0.00000 -0.00010 -0.00010 2.65600 R9 2.05730 -0.00005 0.00000 0.00004 0.00004 2.05733 R10 2.65844 -0.00404 0.00000 -0.00031 -0.00031 2.65813 R11 2.79637 0.00153 0.00000 -0.00116 -0.00116 2.79521 R12 2.65148 -0.00124 0.00000 0.00082 0.00082 2.65230 R13 2.83815 -0.00678 0.00000 0.00081 0.00081 2.83896 R14 2.63760 0.00035 0.00000 0.00016 0.00016 2.63777 R15 2.05897 -0.00002 0.00000 -0.00032 -0.00032 2.05865 R16 2.05734 -0.00006 0.00000 0.00001 0.00001 2.05735 R17 2.09044 0.00008 0.00000 0.00031 0.00031 2.09075 R18 2.08969 0.00275 0.00000 0.00153 0.00303 2.09271 R19 2.09484 -0.00025 0.00000 -0.00326 -0.00326 2.09158 R20 2.09009 -0.00086 0.00000 0.00024 0.00024 2.09033 A1 1.88787 0.00024 0.00000 -0.01175 -0.01175 1.87611 A2 2.13933 -0.00726 0.00000 0.00886 0.01290 2.15223 A3 2.64027 -0.00758 0.00000 -0.03104 -0.03297 2.60730 A4 2.09795 0.00028 0.00000 0.00048 0.00049 2.09844 A5 2.09229 -0.00009 0.00000 -0.00022 -0.00022 2.09207 A6 2.09292 -0.00020 0.00000 -0.00025 -0.00026 2.09267 A7 2.09838 -0.00152 0.00000 -0.00002 -0.00003 2.09835 A8 2.09273 0.00074 0.00000 0.00130 0.00127 2.09400 A9 2.09208 0.00078 0.00000 -0.00129 -0.00132 2.09076 A10 2.08476 0.00049 0.00000 -0.00058 -0.00057 2.08419 A11 2.11037 0.00604 0.00000 0.00383 0.00382 2.11418 A12 2.08625 -0.00637 0.00000 -0.00357 -0.00358 2.08267 A13 2.09304 0.00292 0.00000 0.00120 0.00121 2.09424 A14 2.10420 -0.01253 0.00000 0.00627 0.00627 2.11047 A15 2.08213 0.00979 0.00000 -0.00718 -0.00718 2.07495 A16 2.09784 -0.00219 0.00000 -0.00112 -0.00112 2.09671 A17 2.09439 0.00103 0.00000 0.00085 0.00084 2.09523 A18 2.09045 0.00119 0.00000 0.00055 0.00053 2.09099 A19 2.09293 0.00006 0.00000 0.00009 0.00009 2.09302 A20 2.09515 -0.00006 0.00000 -0.00017 -0.00018 2.09497 A21 2.09505 0.00000 0.00000 0.00007 0.00007 2.09512 A22 1.97097 -0.01449 0.00000 0.02032 0.02071 1.99168 A23 1.88541 0.00059 0.00000 -0.00532 -0.00519 1.88022 A24 1.95266 0.00342 0.00000 -0.00663 -0.00674 1.94592 A25 1.99447 -0.00108 0.00000 0.00657 0.00668 2.00115 A26 1.90533 0.00021 0.00000 0.00331 0.00369 1.90902 A27 1.94523 -0.00045 0.00000 0.00837 0.00835 1.95358 A28 1.97771 0.00070 0.00000 0.00116 0.00114 1.97885 A29 1.82514 0.00028 0.00000 0.00340 0.00336 1.82851 D1 -2.08332 -0.00147 0.00000 -0.13999 -0.14261 -2.22592 D2 -2.55500 0.00517 0.00000 -0.25574 -0.25312 -2.80812 D3 -0.61126 0.00036 0.00000 0.12188 0.12215 -0.48911 D4 1.55773 -0.00469 0.00000 0.12334 0.12384 1.68157 D5 0.02646 0.00013 0.00000 -0.00041 -0.00041 0.02605 D6 -3.11420 0.00077 0.00000 0.01160 0.01161 -3.10259 D7 -3.10991 -0.00046 0.00000 -0.00161 -0.00161 -3.11152 D8 0.03261 0.00018 0.00000 0.01041 0.01041 0.04303 D9 0.02082 -0.00063 0.00000 -0.00051 -0.00051 0.02031 D10 -3.10945 -0.00064 0.00000 0.00073 0.00073 -3.10872 D11 -3.12599 -0.00004 0.00000 0.00068 0.00068 -3.12531 D12 0.02691 -0.00005 0.00000 0.00193 0.00193 0.02884 D13 -0.05221 0.00091 0.00000 0.00110 0.00110 -0.05111 D14 3.02452 0.00343 0.00000 -0.00478 -0.00479 3.01973 D15 3.08845 0.00027 0.00000 -0.01091 -0.01090 3.07755 D16 -0.11800 0.00279 0.00000 -0.01679 -0.01679 -0.13479 D17 0.03106 -0.00141 0.00000 -0.00081 -0.00081 0.03024 D18 3.07821 0.00135 0.00000 0.00244 0.00245 3.08067 D19 -3.04659 -0.00435 0.00000 0.00471 0.00470 -3.04189 D20 0.00057 -0.00159 0.00000 0.00796 0.00796 0.00853 D21 -1.78081 -0.00179 0.00000 -0.02816 -0.02817 -1.80898 D22 0.27220 -0.00127 0.00000 -0.01725 -0.01724 0.25496 D23 1.29587 0.00098 0.00000 -0.03393 -0.03395 1.26193 D24 -2.93430 0.00150 0.00000 -0.02303 -0.02302 -2.95732 D25 0.01586 0.00095 0.00000 -0.00014 -0.00014 0.01572 D26 -3.09157 -0.00004 0.00000 -0.00997 -0.00997 -3.10154 D27 -3.03249 -0.00056 0.00000 -0.00407 -0.00406 -3.03655 D28 0.14326 -0.00155 0.00000 -0.01390 -0.01389 0.12937 D29 0.78944 -0.00817 0.00000 -0.04170 -0.04130 0.74813 D30 -1.34225 -0.00080 0.00000 -0.04477 -0.04472 -1.38697 D31 2.76457 -0.00305 0.00000 -0.04904 -0.04949 2.71508 D32 -2.44601 -0.00579 0.00000 -0.03803 -0.03763 -2.48364 D33 1.70549 0.00158 0.00000 -0.04110 -0.04105 1.66445 D34 -0.47087 -0.00067 0.00000 -0.04537 -0.04582 -0.51669 D35 -0.04195 0.00011 0.00000 0.00081 0.00082 -0.04113 D36 3.08833 0.00012 0.00000 -0.00043 -0.00043 3.08790 D37 3.06556 0.00109 0.00000 0.01063 0.01063 3.07619 D38 -0.08735 0.00110 0.00000 0.00938 0.00939 -0.07796 Item Value Threshold Converged? Maximum Force 0.012525 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.215206 0.001800 NO RMS Displacement 0.036166 0.001200 NO Predicted change in Energy= 7.464204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.051168 -0.387853 -0.503673 2 8 0 1.675827 1.231810 -0.197556 3 8 0 3.351250 -0.659667 0.103964 4 6 0 -2.959237 -0.928196 -0.169069 5 6 0 -1.696642 -1.486054 0.031075 6 6 0 -0.577405 -0.656022 0.214858 7 6 0 -0.731604 0.739748 0.133389 8 6 0 -2.001307 1.293288 -0.093239 9 6 0 -3.115672 0.462232 -0.219431 10 1 0 -3.827275 -1.576947 -0.282851 11 1 0 -1.574016 -2.567817 0.033206 12 1 0 -2.116095 2.371941 -0.193769 13 1 0 -4.106786 0.894859 -0.345113 14 6 0 0.424522 1.661055 0.400809 15 6 0 0.740748 -1.219243 0.579785 16 1 0 0.596975 1.790674 1.485949 17 1 0 0.343582 2.655481 -0.079752 18 1 0 0.976248 -1.060632 1.649562 19 1 0 0.805218 -2.314147 0.436247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.690531 0.000000 3 O 1.460589 2.544729 0.000000 4 C 5.050553 5.113732 6.322096 0.000000 5 C 3.941837 4.337350 5.115607 1.394779 0.000000 6 C 2.738174 2.968342 3.930222 2.427880 1.405496 7 C 3.069389 2.479390 4.316124 2.799262 2.428161 8 C 4.406500 3.679127 5.701122 2.420407 2.798753 9 C 5.244012 4.852957 6.571477 1.400107 2.423266 10 H 6.001566 6.179039 7.247223 1.089640 2.155553 11 H 4.264087 5.005187 5.282451 2.155947 1.088692 12 H 5.007851 3.959619 6.258686 3.406230 3.887238 13 H 6.292129 5.794301 7.631548 2.161340 3.408674 14 C 2.768047 1.451914 3.746946 4.298698 3.813179 15 C 1.892694 2.736110 2.711872 3.786209 2.512596 16 H 3.289263 2.076160 3.937014 4.772629 4.256088 17 H 3.515314 1.953354 4.479957 4.874354 4.618128 18 H 2.498900 3.025979 2.861866 4.337396 3.153542 19 H 2.479203 3.705871 3.054504 4.056894 2.666309 6 7 8 9 10 6 C 0.000000 7 C 1.406624 0.000000 8 C 2.433563 1.403535 0.000000 9 C 2.807471 2.425959 1.395846 0.000000 10 H 3.414304 3.888896 3.407104 2.160707 0.000000 11 H 2.163605 3.414627 3.886733 3.409065 2.481711 12 H 3.420980 2.165156 1.089392 2.155643 4.304624 13 H 3.895552 3.412459 2.157598 1.088701 2.488338 14 C 2.531261 1.502314 2.502795 3.788779 5.387934 15 C 1.479161 2.490931 3.779503 4.282298 4.662502 16 H 2.996859 2.167715 3.080958 4.296141 5.834682 17 H 3.449792 2.207144 2.711873 4.098327 5.945649 18 H 2.153120 2.908077 4.176617 4.749322 5.203329 19 H 2.170262 3.432175 4.601144 4.848873 4.745583 11 12 13 14 15 11 H 0.000000 12 H 4.974592 0.000000 13 H 4.306759 2.483451 0.000000 14 C 4.691763 2.704370 4.655772 0.000000 15 C 2.734142 4.653659 5.368747 2.903127 0.000000 16 H 5.081349 3.243466 5.126465 1.106377 3.146650 17 H 5.565319 2.478590 4.793327 1.107417 3.950470 18 H 3.374620 4.974235 5.799992 3.044892 1.106815 19 H 2.426426 5.557914 5.919124 3.993547 1.106152 16 17 18 19 16 H 0.000000 17 H 1.806521 0.000000 18 H 2.881070 4.147323 0.000000 19 H 4.242027 5.017625 1.752907 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 16 0 2.009007 -0.296395 -0.495674 2 8 0 1.585344 1.307212 -0.168796 3 8 0 3.315838 -0.537528 0.110435 4 6 0 -2.983545 -0.989622 -0.176402 5 6 0 -1.705185 -1.512359 0.018410 6 6 0 -0.611326 -0.651977 0.214967 7 6 0 -0.806816 0.739558 0.151697 8 6 0 -2.092120 1.258118 -0.069666 9 6 0 -3.181150 0.396095 -0.208642 10 1 0 -3.831789 -1.662290 -0.300160 11 1 0 -1.550484 -2.589937 0.006447 12 1 0 -2.238773 2.334126 -0.156121 13 1 0 -4.184522 0.800737 -0.330211 14 6 0 0.321103 1.691153 0.433150 15 6 0 0.722523 -1.180608 0.574567 16 1 0 0.488288 1.811438 1.520187 17 1 0 0.211254 2.689020 -0.034361 18 1 0 0.951886 -1.029271 1.646729 19 1 0 0.819665 -2.271117 0.416680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3841153 0.6794629 0.5541460 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 339.1701331982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001286 0.000540 0.000505 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727833369742E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011213718 -0.006094598 0.012322087 2 8 -0.010920354 0.002501697 0.002462560 3 8 -0.004201815 -0.000824123 0.000919293 4 6 -0.000126102 -0.000314215 -0.000226578 5 6 0.000902437 -0.000425174 -0.002956411 6 6 0.001105513 0.001098301 0.004483021 7 6 0.000027151 0.005384757 0.004009743 8 6 0.000418245 -0.001423695 -0.003443585 9 6 0.000185677 0.000455493 0.000479291 10 1 0.000043424 0.000094034 -0.000069870 11 1 -0.000391865 0.000013154 0.001651310 12 1 -0.000206662 0.000116290 0.001694944 13 1 0.000191077 -0.000071688 -0.001066966 14 6 0.014742004 -0.008072865 -0.007799714 15 6 0.011818337 0.003271754 -0.011147711 16 1 0.001100454 -0.001632320 0.000141115 17 1 -0.004888104 0.002080522 0.000679228 18 1 0.000283103 0.001167211 -0.001556177 19 1 0.001131198 0.002675465 -0.000575579 ------------------------------------------------------------------- Cartesian Forces: Max 0.014742004 RMS 0.004640998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052938342 RMS 0.012079688 Search for a saddle point. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00661 0.00715 0.00996 0.01206 0.01430 Eigenvalues --- 0.02134 0.02631 0.02733 0.02887 0.03054 Eigenvalues --- 0.03397 0.04747 0.05532 0.06836 0.07832 Eigenvalues --- 0.08891 0.10742 0.10950 0.11036 0.11119 Eigenvalues --- 0.12942 0.13959 0.15001 0.15514 0.15822 Eigenvalues --- 0.16495 0.17012 0.18683 0.21090 0.22186 Eigenvalues --- 0.25389 0.27247 0.27498 0.27734 0.28018 Eigenvalues --- 0.28592 0.29094 0.29196 0.32324 0.35305 Eigenvalues --- 0.37733 0.45490 0.47404 0.51905 0.52480 Eigenvalues --- 0.53038 0.67975 0.80419 1.02014 6.57142 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D28 D26 D38 D37 D21 1 0.39371 0.35713 -0.29651 -0.28262 0.25891 D27 D2 D22 D25 D1 1 0.25004 0.24353 0.21382 0.21345 0.20375 RFO step: Lambda0=9.391223905D-04 Lambda=-5.61137251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05706543 RMS(Int)= 0.01706371 Iteration 2 RMS(Cart)= 0.02757583 RMS(Int)= 0.00134483 Iteration 3 RMS(Cart)= 0.00069664 RMS(Int)= 0.00113195 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00113195 Iteration 1 RMS(Cart)= 0.00007481 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00001417 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001443 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19464 0.00081 0.00000 -0.00372 -0.00372 3.19093 R2 2.76011 -0.00320 0.00000 0.00413 0.00413 2.76424 R3 2.74372 -0.04469 0.00000 0.00000 0.00000 2.74372 R4 3.69130 0.01154 0.00000 0.05266 0.05157 3.74288 R5 2.63575 0.00290 0.00000 0.00052 0.00054 2.63629 R6 2.64582 0.00438 0.00000 -0.00052 -0.00048 2.64534 R7 2.05912 -0.00008 0.00000 -0.00034 -0.00034 2.05878 R8 2.65600 -0.00118 0.00000 0.00004 0.00003 2.65603 R9 2.05733 -0.00005 0.00000 -0.00006 -0.00006 2.05727 R10 2.65813 -0.01095 0.00000 -0.00083 -0.00087 2.65726 R11 2.79521 0.00581 0.00000 0.00202 0.00202 2.79723 R12 2.65230 -0.00343 0.00000 -0.00100 -0.00103 2.65127 R13 2.83896 -0.01767 0.00000 -0.00575 -0.00575 2.83321 R14 2.63777 0.00109 0.00000 -0.00035 -0.00033 2.63743 R15 2.05865 -0.00002 0.00000 0.00077 0.00077 2.05943 R16 2.05735 -0.00008 0.00000 -0.00013 -0.00013 2.05721 R17 2.09075 0.00012 0.00000 0.00020 0.00020 2.09095 R18 2.09271 0.00365 0.00000 -0.00271 -0.00027 2.09244 R19 2.09158 -0.00128 0.00000 0.00630 0.00630 2.09787 R20 2.09033 -0.00251 0.00000 0.00233 0.00233 2.09265 A1 1.87611 0.00189 0.00000 0.01486 0.01486 1.89097 A2 2.15223 -0.02833 0.00000 -0.01710 -0.01023 2.14199 A3 2.60730 -0.02498 0.00000 0.04862 0.04471 2.65201 A4 2.09844 0.00136 0.00000 -0.00139 -0.00139 2.09705 A5 2.09207 -0.00062 0.00000 0.00046 0.00045 2.09252 A6 2.09267 -0.00074 0.00000 0.00091 0.00090 2.09357 A7 2.09835 -0.00407 0.00000 0.00071 0.00058 2.09893 A8 2.09400 0.00186 0.00000 -0.00215 -0.00221 2.09179 A9 2.09076 0.00219 0.00000 0.00171 0.00164 2.09241 A10 2.08419 -0.00013 0.00000 0.00208 0.00197 2.08616 A11 2.11418 0.01745 0.00000 -0.00906 -0.00900 2.10518 A12 2.08267 -0.01691 0.00000 0.00683 0.00689 2.08956 A13 2.09424 0.01008 0.00000 -0.00332 -0.00344 2.09080 A14 2.11047 -0.03914 0.00000 -0.00489 -0.00483 2.10564 A15 2.07495 0.02937 0.00000 0.00828 0.00834 2.08328 A16 2.09671 -0.00721 0.00000 0.00327 0.00311 2.09982 A17 2.09523 0.00354 0.00000 -0.00221 -0.00226 2.09297 A18 2.09099 0.00371 0.00000 -0.00157 -0.00162 2.08937 A19 2.09302 0.00004 0.00000 -0.00066 -0.00066 2.09236 A20 2.09497 -0.00004 0.00000 0.00066 0.00066 2.09564 A21 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A22 1.99168 -0.05294 0.00000 -0.01955 -0.01917 1.97252 A23 1.88022 0.00607 0.00000 0.00220 0.00258 1.88280 A24 1.94592 0.01268 0.00000 0.00510 0.00483 1.95076 A25 2.00115 0.00852 0.00000 -0.02917 -0.02967 1.97149 A26 1.90902 -0.00287 0.00000 0.01046 0.01155 1.92057 A27 1.95358 0.00007 0.00000 -0.01632 -0.01646 1.93712 A28 1.97885 0.00220 0.00000 -0.00947 -0.00961 1.96924 A29 1.82851 0.00054 0.00000 -0.00963 -0.00991 1.81859 D1 -2.22592 -0.01323 0.00000 0.24297 0.23880 -1.98713 D2 -2.80812 0.02087 0.00000 0.37908 0.38325 -2.42487 D3 -0.48911 0.00239 0.00000 -0.17608 -0.17508 -0.66418 D4 1.68157 -0.01326 0.00000 -0.18136 -0.18005 1.50152 D5 0.02605 0.00078 0.00000 -0.00094 -0.00092 0.02513 D6 -3.10259 0.00261 0.00000 -0.02518 -0.02511 -3.12771 D7 -3.11152 -0.00083 0.00000 0.00582 0.00581 -3.10571 D8 0.04303 0.00100 0.00000 -0.01842 -0.01838 0.02464 D9 0.02031 -0.00161 0.00000 -0.00728 -0.00729 0.01302 D10 -3.10872 -0.00132 0.00000 -0.00724 -0.00726 -3.11598 D11 -3.12531 0.00000 0.00000 -0.01404 -0.01403 -3.13933 D12 0.02884 0.00029 0.00000 -0.01400 -0.01399 0.01485 D13 -0.05111 0.00211 0.00000 0.02289 0.02292 -0.02819 D14 3.01973 0.00816 0.00000 0.02086 0.02090 3.04063 D15 3.07755 0.00028 0.00000 0.04705 0.04709 3.12465 D16 -0.13479 0.00633 0.00000 0.04502 0.04507 -0.08972 D17 0.03024 -0.00399 0.00000 -0.03688 -0.03685 -0.00661 D18 3.08067 0.00153 0.00000 -0.03561 -0.03560 3.04507 D19 -3.04189 -0.01132 0.00000 -0.03424 -0.03420 -3.07609 D20 0.00853 -0.00581 0.00000 -0.03297 -0.03294 -0.02441 D21 -1.80898 -0.00460 0.00000 0.10385 0.10375 -1.70523 D22 0.25496 -0.00234 0.00000 0.07336 0.07347 0.32844 D23 1.26193 0.00212 0.00000 0.10164 0.10152 1.36345 D24 -2.95732 0.00438 0.00000 0.07115 0.07125 -2.88607 D25 0.01572 0.00325 0.00000 0.02904 0.02904 0.04476 D26 -3.10154 0.00110 0.00000 0.05335 0.05333 -3.04821 D27 -3.03655 0.00140 0.00000 0.02847 0.02848 -3.00807 D28 0.12937 -0.00075 0.00000 0.05278 0.05277 0.18214 D29 0.74813 -0.02253 0.00000 0.05899 0.05974 0.80788 D30 -1.38697 -0.00081 0.00000 0.06675 0.06687 -1.32010 D31 2.71508 -0.01431 0.00000 0.07163 0.07080 2.78589 D32 -2.48364 -0.01802 0.00000 0.05967 0.06039 -2.42325 D33 1.66445 0.00371 0.00000 0.06742 0.06751 1.73196 D34 -0.51669 -0.00980 0.00000 0.07230 0.07145 -0.44524 D35 -0.04113 -0.00033 0.00000 -0.00687 -0.00690 -0.04803 D36 3.08790 -0.00062 0.00000 -0.00691 -0.00693 3.08098 D37 3.07619 0.00181 0.00000 -0.03113 -0.03115 3.04504 D38 -0.07796 0.00152 0.00000 -0.03117 -0.03118 -0.10914 Item Value Threshold Converged? Maximum Force 0.045855 0.000450 NO RMS Force 0.010971 0.000300 NO Maximum Displacement 0.409699 0.001800 NO RMS Displacement 0.072624 0.001200 NO Predicted change in Energy=-2.919483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.095115 -0.373587 -0.460066 2 8 0 1.649626 1.246206 -0.289588 3 8 0 3.310902 -0.601324 0.320768 4 6 0 -2.963554 -0.922026 -0.134869 5 6 0 -1.697929 -1.479361 0.048917 6 6 0 -0.572579 -0.649552 0.191974 7 6 0 -0.726239 0.746038 0.114441 8 6 0 -1.996887 1.295938 -0.112388 9 6 0 -3.116060 0.467569 -0.208037 10 1 0 -3.836161 -1.569791 -0.211519 11 1 0 -1.583270 -2.561105 0.092125 12 1 0 -2.105824 2.370208 -0.259848 13 1 0 -4.107060 0.902027 -0.327530 14 6 0 0.432062 1.658597 0.385339 15 6 0 0.752573 -1.225226 0.513921 16 1 0 0.651847 1.732678 1.467242 17 1 0 0.294752 2.669932 -0.044078 18 1 0 0.963687 -1.153496 1.601447 19 1 0 0.814498 -2.309216 0.296139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.688565 0.000000 3 O 1.462773 2.558464 0.000000 4 C 5.098692 5.099666 6.299147 0.000000 5 C 3.983589 4.330061 5.092469 1.395065 0.000000 6 C 2.760055 2.960405 3.885915 2.428545 1.405511 7 C 3.089281 2.461330 4.261040 2.801815 2.429172 8 C 4.433133 3.651155 5.653304 2.419569 2.796012 9 C 5.284638 4.829564 6.536666 1.399852 2.422325 10 H 6.055800 6.166830 7.231996 1.089458 2.155932 11 H 4.315166 5.009285 5.276924 2.154829 1.088661 12 H 5.021592 3.920162 6.205485 3.404427 3.883413 13 H 6.333382 5.767091 7.596480 2.161456 3.408319 14 C 2.758664 1.451914 3.660483 4.296562 3.807470 15 C 1.864499 2.749238 2.640380 3.784503 2.507145 16 H 3.199045 2.078141 3.719213 4.762913 4.224961 17 H 3.560528 1.980645 4.464459 4.850460 4.603918 18 H 2.477543 3.131309 2.730284 4.300185 3.098506 19 H 2.441001 3.698857 3.024820 4.047683 2.657455 6 7 8 9 10 6 C 0.000000 7 C 1.406163 0.000000 8 C 2.430272 1.402992 0.000000 9 C 2.806646 2.427505 1.395669 0.000000 10 H 3.414764 3.891134 3.406634 2.160877 0.000000 11 H 2.164601 3.416459 3.884544 3.407698 2.480005 12 H 3.416714 2.163625 1.089802 2.154831 4.303486 13 H 3.894848 3.413154 2.157379 1.088630 2.489323 14 C 2.524728 1.499271 2.505803 3.789434 5.384836 15 C 1.480229 2.496468 3.782600 4.284051 4.658484 16 H 2.966572 2.168560 3.114766 4.313256 5.819515 17 H 3.439035 2.183786 2.672852 4.063364 5.921802 18 H 2.144921 2.945380 4.207369 4.748307 5.147688 19 H 2.165483 3.426582 4.589980 4.838802 4.736359 11 12 13 14 15 11 H 0.000000 12 H 4.971397 0.000000 13 H 4.305683 2.482958 0.000000 14 C 4.685448 2.713581 4.656631 0.000000 15 C 2.723719 4.657929 5.371153 2.904428 0.000000 16 H 5.032222 3.315725 5.153483 1.106484 3.109367 17 H 5.559610 2.428818 4.752030 1.107272 3.961467 18 H 3.278171 5.030189 5.801604 3.109568 1.110148 19 H 2.419578 5.543862 5.909550 3.987199 1.107383 16 17 18 19 16 H 0.000000 17 H 1.813850 0.000000 18 H 2.906072 4.215902 0.000000 19 H 4.211276 5.017749 1.749793 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 16 0 2.041874 -0.288039 -0.496803 2 8 0 1.558261 1.312121 -0.258351 3 8 0 3.271142 -0.515521 0.262707 4 6 0 -2.997933 -0.975846 -0.144774 5 6 0 -1.717022 -1.507941 0.004713 6 6 0 -0.611103 -0.656328 0.169514 7 6 0 -0.800075 0.736921 0.148515 8 6 0 -2.086280 1.263148 -0.044225 9 6 0 -3.185557 0.411272 -0.161659 10 1 0 -3.855003 -1.641855 -0.238482 11 1 0 -1.575169 -2.587320 0.004158 12 1 0 -2.223334 2.339287 -0.148185 13 1 0 -4.188220 0.825014 -0.254393 14 6 0 0.338092 1.667019 0.443994 15 6 0 0.731235 -1.210654 0.455752 16 1 0 0.567441 1.704190 1.525809 17 1 0 0.171242 2.690616 0.056102 18 1 0 0.952035 -1.176269 1.543177 19 1 0 0.817658 -2.283386 0.194841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4012054 0.6801310 0.5544037 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 339.5688621088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005259 0.000159 0.000579 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751551451258E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 16 -0.005838496 -0.001943140 0.009506571 2 8 -0.012528945 0.002050676 0.002222455 3 8 -0.001770851 -0.000152117 -0.000730718 4 6 0.000043737 -0.000287815 0.000690263 5 6 0.000119810 -0.000368819 -0.001858894 6 6 0.000755658 0.000368421 0.003833589 7 6 -0.001659602 0.001685771 0.004199788 8 6 0.000259793 -0.000451112 -0.004802373 9 6 0.000181998 0.000283708 0.000022108 10 1 0.000039551 0.000055725 -0.000329457 11 1 -0.000056193 0.000053150 0.000360540 12 1 -0.000448793 0.000348020 0.003120577 13 1 0.000158773 -0.000090331 -0.001163328 14 6 0.014007432 -0.006528115 -0.008207472 15 6 0.005394532 0.000969861 -0.006085891 16 1 0.000467304 -0.000664890 -0.000195631 17 1 -0.000577321 0.001818893 0.000907576 18 1 0.000809769 0.001340802 -0.001322166 19 1 0.000641846 0.001511313 -0.000167536 ------------------------------------------------------------------- Cartesian Forces: Max 0.014007432 RMS 0.003654740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028580841 RMS 0.006711692 Search for a saddle point. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 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 --- 0.00459 0.00928 0.01002 0.01215 0.01694 Eigenvalues --- 0.02224 0.02633 0.02731 0.02886 0.03092 Eigenvalues --- 0.03446 0.04664 0.05527 0.06816 0.07725 Eigenvalues --- 0.08889 0.10733 0.10947 0.11033 0.11118 Eigenvalues --- 0.12771 0.13965 0.15010 0.15552 0.15825 Eigenvalues --- 0.16556 0.16932 0.18899 0.21566 0.22875 Eigenvalues --- 0.25480 0.27262 0.27501 0.27739 0.28016 Eigenvalues --- 0.28567 0.29116 0.29215 0.32625 0.35365 Eigenvalues --- 0.37840 0.45507 0.47549 0.51922 0.52481 Eigenvalues --- 0.53048 0.67991 0.80790 1.02848 6.61678 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D21 D24 D22 D28 1 0.28877 0.28673 0.27602 0.27398 0.26910 D20 D18 D26 D27 D19 1 -0.24771 -0.24596 0.24133 0.23272 -0.21921 RFO step: Lambda0=5.945173108D-03 Lambda=-1.40948725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20235944 RMS(Int)= 0.12605308 Iteration 2 RMS(Cart)= 0.16527371 RMS(Int)= 0.05032596 Iteration 3 RMS(Cart)= 0.07531116 RMS(Int)= 0.00791510 Iteration 4 RMS(Cart)= 0.00635501 RMS(Int)= 0.00556276 Iteration 5 RMS(Cart)= 0.00007456 RMS(Int)= 0.00556238 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00556238 Iteration 1 RMS(Cart)= 0.00016079 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00003015 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00003073 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19093 -0.00088 0.00000 0.02215 0.02215 3.21307 R2 2.76424 -0.00184 0.00000 0.00170 0.00170 2.76594 R3 2.74372 -0.02858 0.00000 0.00000 0.00000 2.74372 R4 3.74288 0.00377 0.00000 0.05157 0.05088 3.79376 R5 2.63629 0.00142 0.00000 -0.00140 0.00343 2.63972 R6 2.64534 0.00255 0.00000 0.00025 0.00622 2.65156 R7 2.05878 -0.00004 0.00000 0.00022 0.00022 2.05899 R8 2.65603 -0.00053 0.00000 0.00320 0.00207 2.65810 R9 2.05727 -0.00004 0.00000 0.00080 0.00080 2.05807 R10 2.65726 -0.00560 0.00000 -0.00141 -0.00728 2.64998 R11 2.79723 0.00299 0.00000 0.00362 0.00362 2.80085 R12 2.65127 -0.00134 0.00000 0.00503 0.00020 2.65147 R13 2.83321 -0.00749 0.00000 -0.00206 -0.00206 2.83115 R14 2.63743 0.00063 0.00000 -0.00220 -0.00114 2.63629 R15 2.05943 -0.00003 0.00000 0.00070 0.00070 2.06012 R16 2.05721 -0.00005 0.00000 -0.00021 -0.00021 2.05701 R17 2.09095 -0.00014 0.00000 0.00912 0.00912 2.10008 R18 2.09244 0.00328 0.00000 -0.00860 -0.00840 2.08404 R19 2.09787 -0.00105 0.00000 -0.01306 -0.01306 2.08482 R20 2.09265 -0.00141 0.00000 0.02259 0.02259 2.11524 A1 1.89097 0.00096 0.00000 -0.02049 -0.02049 1.87048 A2 2.14199 -0.01579 0.00000 -0.06463 -0.06540 2.07659 A3 2.65201 -0.01506 0.00000 -0.08661 -0.08663 2.56538 A4 2.09705 0.00085 0.00000 0.00026 -0.00373 2.09332 A5 2.09252 -0.00036 0.00000 0.00159 0.00341 2.09593 A6 2.09357 -0.00048 0.00000 -0.00209 -0.00027 2.09330 A7 2.09893 -0.00226 0.00000 0.00651 -0.00543 2.09350 A8 2.09179 0.00115 0.00000 -0.00019 0.00495 2.09674 A9 2.09241 0.00112 0.00000 -0.00570 -0.00065 2.09176 A10 2.08616 -0.00002 0.00000 -0.00897 -0.03083 2.05533 A11 2.10518 0.00976 0.00000 -0.02107 -0.01032 2.09486 A12 2.08956 -0.00948 0.00000 0.03201 0.04275 2.13231 A13 2.09080 0.00538 0.00000 0.00158 -0.02412 2.06668 A14 2.10564 -0.02057 0.00000 0.00521 0.01758 2.12322 A15 2.08328 0.01542 0.00000 -0.01026 0.00206 2.08534 A16 2.09982 -0.00411 0.00000 -0.00312 -0.02207 2.07775 A17 2.09297 0.00206 0.00000 -0.00289 0.00607 2.09904 A18 2.08937 0.00212 0.00000 0.00420 0.01317 2.10254 A19 2.09236 0.00015 0.00000 -0.00377 -0.01205 2.08031 A20 2.09564 -0.00011 0.00000 0.00153 0.00517 2.10081 A21 2.09512 -0.00004 0.00000 0.00174 0.00549 2.10061 A22 1.97252 -0.02848 0.00000 0.02318 0.02234 1.99486 A23 1.88280 0.00274 0.00000 -0.04826 -0.04879 1.83402 A24 1.95076 0.00674 0.00000 -0.03752 -0.03759 1.91316 A25 1.97149 0.00488 0.00000 0.00747 0.00719 1.97868 A26 1.92057 -0.00216 0.00000 0.02269 0.02229 1.94286 A27 1.93712 0.00089 0.00000 0.03298 0.03314 1.97026 A28 1.96924 0.00135 0.00000 -0.07408 -0.07390 1.89534 A29 1.81859 0.00043 0.00000 0.00042 0.00077 1.81937 D1 -1.98713 -0.00754 0.00000 -0.14993 -0.14863 -2.13575 D2 -2.42487 0.00869 0.00000 -0.11463 -0.11593 -2.54081 D3 -0.66418 0.00110 0.00000 0.08641 0.08594 -0.57824 D4 1.50152 -0.00755 0.00000 0.01878 0.01826 1.51978 D5 0.02513 0.00039 0.00000 0.08122 0.07977 0.10489 D6 -3.12771 0.00175 0.00000 0.14483 0.14338 -2.98432 D7 -3.10571 -0.00070 0.00000 0.10741 0.10734 -2.99837 D8 0.02464 0.00065 0.00000 0.17103 0.17096 0.19560 D9 0.01302 -0.00087 0.00000 -0.13784 -0.13685 -0.12383 D10 -3.11598 -0.00079 0.00000 -0.09312 -0.09163 3.07557 D11 -3.13933 0.00023 0.00000 -0.16402 -0.16437 2.97949 D12 0.01485 0.00031 0.00000 -0.11930 -0.11915 -0.10430 D13 -0.02819 0.00102 0.00000 0.21984 0.21819 0.19000 D14 3.04063 0.00477 0.00000 0.25248 0.25197 -2.99058 D15 3.12465 -0.00034 0.00000 0.15616 0.15472 -3.00382 D16 -0.08972 0.00341 0.00000 0.18881 0.18850 0.09878 D17 -0.00661 -0.00199 0.00000 -0.46309 -0.46026 -0.46687 D18 3.04507 0.00171 0.00000 -0.50845 -0.50630 2.53877 D19 -3.07609 -0.00651 0.00000 -0.49321 -0.49249 2.71460 D20 -0.02441 -0.00282 0.00000 -0.53858 -0.53854 -0.56295 D21 -1.70523 -0.00360 0.00000 0.61404 0.61361 -1.09163 D22 0.32844 -0.00161 0.00000 0.58907 0.58835 0.91679 D23 1.36345 0.00055 0.00000 0.64504 0.64576 2.00921 D24 -2.88607 0.00255 0.00000 0.62007 0.62051 -2.26556 D25 0.04476 0.00148 0.00000 0.40971 0.40786 0.45262 D26 -3.04821 -0.00021 0.00000 0.45289 0.45305 -2.59516 D27 -3.00807 -0.00031 0.00000 0.45370 0.45203 -2.55604 D28 0.18214 -0.00200 0.00000 0.49688 0.49722 0.67936 D29 0.80788 -0.01334 0.00000 0.29068 0.29179 1.09967 D30 -1.32010 -0.00104 0.00000 0.36506 0.36650 -0.95360 D31 2.78589 -0.00730 0.00000 0.35864 0.36100 -3.13630 D32 -2.42325 -0.01017 0.00000 0.24610 0.24394 -2.17930 D33 1.73196 0.00213 0.00000 0.32049 0.31866 2.05062 D34 -0.44524 -0.00412 0.00000 0.31407 0.31315 -0.13209 D35 -0.04803 0.00005 0.00000 -0.10830 -0.10597 -0.15401 D36 3.08098 -0.00003 0.00000 -0.15301 -0.15119 2.92979 D37 3.04504 0.00173 0.00000 -0.15159 -0.15146 2.89358 D38 -0.10914 0.00165 0.00000 -0.19630 -0.19667 -0.30581 Item Value Threshold Converged? Maximum Force 0.024084 0.000450 NO RMS Force 0.005861 0.000300 NO Maximum Displacement 1.619351 0.001800 NO RMS Displacement 0.410457 0.001200 NO Predicted change in Energy= 1.516781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185764 -0.048857 -0.428297 2 8 0 1.660986 1.503429 0.025555 3 8 0 3.416508 -0.323362 0.314842 4 6 0 -2.985770 -0.828630 0.156027 5 6 0 -1.745168 -1.425457 0.392626 6 6 0 -0.563995 -0.680415 0.224428 7 6 0 -0.685386 0.705502 0.048436 8 6 0 -1.871628 1.206318 -0.508962 9 6 0 -3.048874 0.470933 -0.369296 10 1 0 -3.903730 -1.356772 0.412118 11 1 0 -1.687649 -2.479733 0.659642 12 1 0 -1.853929 2.111152 -1.116771 13 1 0 -4.010019 0.919553 -0.613872 14 6 0 0.333606 1.659352 0.592835 15 6 0 0.753957 -1.355635 0.286394 16 1 0 0.462707 1.485331 1.682820 17 1 0 0.100987 2.716220 0.380359 18 1 0 0.955517 -1.813829 1.269534 19 1 0 0.745616 -2.220590 -0.424028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700284 0.000000 3 O 1.463673 2.550041 0.000000 4 C 5.262533 5.200757 6.424148 0.000000 5 C 4.245134 4.507216 5.278594 1.396881 0.000000 6 C 2.895875 3.123982 3.997507 2.427270 1.406608 7 C 3.006632 2.478442 4.237342 2.767111 2.404701 8 C 4.247870 3.585156 5.566233 2.413408 2.784796 9 C 5.260713 4.837845 6.549818 1.403144 2.424143 10 H 6.284813 6.268672 7.393462 1.089572 2.159743 11 H 4.700649 5.242233 5.551688 2.159834 1.089084 12 H 4.632360 3.745513 5.979455 3.397558 3.846779 13 H 6.273753 5.736730 7.586873 2.167481 3.411988 14 C 2.718672 1.451915 3.675964 4.171225 3.725242 15 C 2.066041 3.010812 2.855796 3.778927 2.502356 16 H 3.127214 2.045171 3.723932 4.424648 3.874531 17 H 3.556103 2.007572 4.498447 4.705780 4.534526 18 H 2.740669 3.612392 3.031403 4.212394 2.865920 19 H 2.605853 3.861132 3.358432 4.024582 2.739191 6 7 8 9 10 6 C 0.000000 7 C 1.402310 0.000000 8 C 2.409881 1.403096 0.000000 9 C 2.802273 2.411555 1.395065 0.000000 10 H 3.412699 3.839658 3.398125 2.163768 0.000000 11 H 2.165538 3.394675 3.871234 3.408530 2.496663 12 H 3.354935 2.167730 1.090169 2.162621 4.308791 13 H 3.890723 3.396712 2.160083 1.088520 2.499122 14 C 2.532967 1.498181 2.506443 3.712036 5.204295 15 C 1.482147 2.525197 3.753651 4.269404 4.659384 16 H 2.805615 2.144169 3.214168 4.191824 5.362649 17 H 3.464628 2.184387 2.638543 3.940168 5.712096 18 H 2.164669 3.245100 4.503009 4.892960 4.955436 19 H 2.123139 3.291352 4.312873 4.652467 4.802265 11 12 13 14 15 11 H 0.000000 12 H 4.925395 0.000000 13 H 4.309337 2.514267 0.000000 14 C 4.606730 2.812861 4.568427 0.000000 15 C 2.713734 4.559447 5.355598 3.059534 0.000000 16 H 4.625219 3.687298 5.059662 1.111313 3.178981 17 H 5.502286 2.535588 4.595311 1.102828 4.124950 18 H 2.793157 5.384507 5.972868 3.592726 1.103237 19 H 2.676243 5.099168 5.701983 4.032085 1.119337 16 17 18 19 16 H 0.000000 17 H 1.828205 0.000000 18 H 3.361268 4.694913 0.000000 19 H 4.272317 5.043281 1.754328 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 16 0 2.087765 -0.165629 -0.504515 2 8 0 1.637296 1.353335 0.112567 3 8 0 3.312819 -0.567494 0.188368 4 6 0 -3.106904 -0.777160 0.074875 5 6 0 -1.891643 -1.448015 0.230988 6 6 0 -0.680350 -0.741348 0.121726 7 6 0 -0.741856 0.659238 0.089348 8 6 0 -1.910446 1.265115 -0.396440 9 6 0 -3.117687 0.570793 -0.314636 10 1 0 -4.044696 -1.288605 0.289671 11 1 0 -1.878247 -2.525554 0.388573 12 1 0 -1.858922 2.225718 -0.909329 13 1 0 -4.060453 1.083112 -0.497932 14 6 0 0.324184 1.507595 0.712564 15 6 0 0.606863 -1.475602 0.095006 16 1 0 0.456850 1.217680 1.777160 17 1 0 0.136557 2.589692 0.612115 18 1 0 0.798160 -2.040142 1.023355 19 1 0 0.552630 -2.262252 -0.699448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3671621 0.6639651 0.5472209 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5557201853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999186 -0.036572 0.004202 0.016473 Ang= -4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391890590957E-01 A.U. after 18 cycles NFock= 17 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025070990 -0.028770796 0.023867213 2 8 -0.013483860 -0.008798565 -0.001397213 3 8 -0.011441818 -0.001391833 -0.002894912 4 6 -0.000527187 0.001318299 0.005670816 5 6 -0.003530576 -0.003857091 -0.011099641 6 6 0.006415588 -0.002845856 0.013486563 7 6 0.004567077 0.004912289 -0.004867785 8 6 -0.005788478 -0.000125052 -0.002292171 9 6 -0.000220781 -0.001742333 0.000175862 10 1 0.000305515 -0.001159169 -0.003019310 11 1 -0.000266666 0.000912752 0.000919235 12 1 -0.001583145 0.005419503 0.009571941 13 1 0.000883793 -0.001633110 -0.003173696 14 6 0.019241493 -0.009176371 -0.008901012 15 6 0.017537995 0.022577951 -0.016559289 16 1 -0.002573775 0.002720386 0.000494594 17 1 0.000704458 0.001796217 0.000352836 18 1 0.007959418 0.010242015 -0.004348522 19 1 0.006871941 0.009600764 0.004014492 ------------------------------------------------------------------- Cartesian Forces: Max 0.028770796 RMS 0.009449914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.156136846 RMS 0.035255921 Search for a saddle point. Step number 36 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00782 0.00957 0.01031 0.01226 0.01775 Eigenvalues --- 0.02222 0.02621 0.02724 0.02891 0.03113 Eigenvalues --- 0.03462 0.04617 0.05531 0.06879 0.07748 Eigenvalues --- 0.08879 0.10832 0.10923 0.11013 0.11104 Eigenvalues --- 0.12953 0.14002 0.14761 0.15370 0.15645 Eigenvalues --- 0.16333 0.16845 0.18893 0.21405 0.22687 Eigenvalues --- 0.25514 0.27248 0.27481 0.27718 0.28072 Eigenvalues --- 0.28512 0.29082 0.29195 0.32632 0.35481 Eigenvalues --- 0.37827 0.45481 0.47579 0.51567 0.52012 Eigenvalues --- 0.52986 0.67985 0.81162 1.02723 6.61002 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D21 D22 D23 D1 1 0.43532 0.29712 0.28406 0.24728 0.23707 D24 D4 D26 D3 D33 1 0.23423 -0.23350 0.20323 -0.19279 0.17462 RFO step: Lambda0=1.586375287D-02 Lambda=-4.22543295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.10123180 RMS(Int)= 0.06740698 Iteration 2 RMS(Cart)= 0.07766741 RMS(Int)= 0.02469732 Iteration 3 RMS(Cart)= 0.03988147 RMS(Int)= 0.00510178 Iteration 4 RMS(Cart)= 0.00180423 RMS(Int)= 0.00483133 Iteration 5 RMS(Cart)= 0.00001179 RMS(Int)= 0.00483133 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00483133 Iteration 1 RMS(Cart)= 0.00030793 RMS(Int)= 0.00006106 Iteration 2 RMS(Cart)= 0.00005133 RMS(Int)= 0.00006517 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00006659 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00006684 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21307 0.01067 0.00000 0.00538 0.00538 3.21846 R2 2.76594 -0.01083 0.00000 -0.00297 -0.00297 2.76297 R3 2.74372 -0.09090 0.00000 0.00000 0.00000 2.74372 R4 3.79376 0.03191 0.00000 0.12519 0.11952 3.91328 R5 2.63972 0.00831 0.00000 0.00045 0.00051 2.64023 R6 2.65156 0.01677 0.00000 0.01035 0.00962 2.66118 R7 2.05899 -0.00041 0.00000 -0.00189 -0.00189 2.05710 R8 2.65810 -0.00398 0.00000 -0.00795 -0.00742 2.65069 R9 2.05807 -0.00067 0.00000 -0.00545 -0.00545 2.05262 R10 2.64998 -0.05013 0.00000 -0.01637 -0.01637 2.63361 R11 2.80085 0.00875 0.00000 0.00414 0.00414 2.80499 R12 2.65147 -0.00489 0.00000 0.01768 0.01830 2.66977 R13 2.83115 -0.04578 0.00000 -0.00625 -0.00625 2.82490 R14 2.63629 0.00863 0.00000 0.00339 0.00291 2.63921 R15 2.06012 -0.00086 0.00000 -0.00616 -0.00616 2.05396 R16 2.05701 -0.00074 0.00000 -0.00077 -0.00077 2.05623 R17 2.10008 -0.00024 0.00000 0.00508 0.00508 2.10516 R18 2.08404 -0.00164 0.00000 -0.02146 -0.01296 2.07108 R19 2.08482 -0.00667 0.00000 -0.02695 -0.02695 2.05787 R20 2.11524 -0.01002 0.00000 0.02519 0.02519 2.14044 A1 1.87048 0.00495 0.00000 0.02797 0.02797 1.89845 A2 2.07659 -0.07132 0.00000 -0.10359 -0.07743 1.99916 A3 2.56538 -0.07695 0.00000 -0.01363 -0.04063 2.52475 A4 2.09332 0.00396 0.00000 -0.00221 -0.00246 2.09086 A5 2.09593 -0.00215 0.00000 0.00359 0.00334 2.09927 A6 2.09330 -0.00181 0.00000 -0.00276 -0.00307 2.09022 A7 2.09350 -0.02019 0.00000 -0.03655 -0.03638 2.05712 A8 2.09674 0.00992 0.00000 0.02469 0.02384 2.12058 A9 2.09176 0.01027 0.00000 0.00877 0.00752 2.09928 A10 2.05533 0.01377 0.00000 0.03710 0.03483 2.09016 A11 2.09486 0.08082 0.00000 0.08085 0.07740 2.17226 A12 2.13231 -0.09427 0.00000 -0.12231 -0.12346 2.00885 A13 2.06668 0.02755 0.00000 -0.03212 -0.03304 2.03364 A14 2.12322 -0.11799 0.00000 0.05425 0.05370 2.17691 A15 2.08534 0.09217 0.00000 -0.01458 -0.01488 2.07046 A16 2.07775 -0.02543 0.00000 -0.02805 -0.02886 2.04890 A17 2.09904 0.01200 0.00000 0.00522 0.00292 2.10196 A18 2.10254 0.01323 0.00000 0.01355 0.01069 2.11323 A19 2.08031 0.00268 0.00000 0.01691 0.01623 2.09653 A20 2.10081 -0.00168 0.00000 -0.01242 -0.01211 2.08870 A21 2.10061 -0.00097 0.00000 -0.00531 -0.00503 2.09558 A22 1.99486 -0.15614 0.00000 -0.04954 -0.04664 1.94822 A23 1.83402 0.01874 0.00000 -0.02444 -0.02741 1.80660 A24 1.91316 0.02907 0.00000 -0.00660 -0.00747 1.90569 A25 1.97868 0.04266 0.00000 -0.02498 -0.01805 1.96062 A26 1.94286 -0.01163 0.00000 0.01479 0.01079 1.95365 A27 1.97026 0.01130 0.00000 0.06537 0.06589 2.03615 A28 1.89534 0.01179 0.00000 -0.06883 -0.06815 1.82719 A29 1.81937 0.00081 0.00000 0.00583 0.00708 1.82644 D1 -2.13575 -0.02677 0.00000 0.35264 0.36137 -1.77439 D2 -2.54081 0.03881 0.00000 0.71111 0.70238 -1.83842 D3 -0.57824 0.01197 0.00000 -0.32130 -0.32723 -0.90547 D4 1.51978 -0.02902 0.00000 -0.37455 -0.37774 1.14204 D5 0.10489 -0.00054 0.00000 0.03251 0.03169 0.13658 D6 -2.98432 -0.00076 0.00000 0.10041 0.09851 -2.88581 D7 -2.99837 -0.00043 0.00000 0.07413 0.07434 -2.92402 D8 0.19560 -0.00064 0.00000 0.14204 0.14116 0.33677 D9 -0.12383 0.00277 0.00000 -0.03920 -0.03843 -0.16226 D10 3.07557 0.00222 0.00000 -0.02264 -0.02232 3.05325 D11 2.97949 0.00265 0.00000 -0.08062 -0.08072 2.89877 D12 -0.10430 0.00210 0.00000 -0.06406 -0.06461 -0.16891 D13 0.19000 -0.00357 0.00000 0.04370 0.04470 0.23470 D14 -2.99058 0.00329 0.00000 -0.08273 -0.08996 -3.08055 D15 -3.00382 -0.00336 0.00000 -0.02352 -0.02076 -3.02458 D16 0.09878 0.00350 0.00000 -0.14995 -0.15542 -0.05664 D17 -0.46687 -0.00283 0.00000 -0.10725 -0.10727 -0.57414 D18 2.53877 0.01945 0.00000 -0.04439 -0.04334 2.49542 D19 2.71460 -0.01407 0.00000 0.01714 0.01082 2.72542 D20 -0.56295 0.00820 0.00000 0.08000 0.07475 -0.48820 D21 -1.09163 -0.01492 0.00000 0.36923 0.36843 -0.72320 D22 0.91679 -0.00014 0.00000 0.37066 0.36885 1.28564 D23 2.00921 -0.00503 0.00000 0.24098 0.24278 2.25199 D24 -2.26556 0.00974 0.00000 0.24241 0.24321 -2.02236 D25 0.45262 -0.00410 0.00000 0.08727 0.08444 0.53706 D26 -2.59516 -0.00250 0.00000 0.19913 0.19713 -2.39803 D27 -2.55604 -0.00918 0.00000 0.02025 0.01894 -2.53710 D28 0.67936 -0.00758 0.00000 0.13211 0.13163 0.81100 D29 1.09967 -0.06407 0.00000 0.07645 0.07593 1.17559 D30 -0.95360 -0.00837 0.00000 0.14373 0.14245 -0.81115 D31 -3.13630 -0.04718 0.00000 0.14785 0.14712 -2.98918 D32 -2.17930 -0.04670 0.00000 0.13871 0.13988 -2.03943 D33 2.05062 0.00900 0.00000 0.20599 0.20640 2.25702 D34 -0.13209 -0.02982 0.00000 0.21012 0.21107 0.07898 D35 -0.15401 0.00570 0.00000 -0.02456 -0.02438 -0.17839 D36 2.92979 0.00623 0.00000 -0.04135 -0.04079 2.88899 D37 2.89358 0.00402 0.00000 -0.13711 -0.13829 2.75529 D38 -0.30581 0.00455 0.00000 -0.15391 -0.15470 -0.46051 Item Value Threshold Converged? Maximum Force 0.141156 0.000450 NO RMS Force 0.033820 0.000300 NO Maximum Displacement 0.774799 0.001800 NO RMS Displacement 0.166788 0.001200 NO Predicted change in Energy=-5.610464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208645 -0.094585 -0.257430 2 8 0 1.603491 1.495677 -0.183137 3 8 0 3.282392 -0.235805 0.724848 4 6 0 -3.007136 -0.802859 0.240617 5 6 0 -1.781395 -1.446154 0.429714 6 6 0 -0.611296 -0.712983 0.183044 7 6 0 -0.679822 0.671611 0.040036 8 6 0 -1.856365 1.187601 -0.547711 9 6 0 -3.042162 0.479565 -0.340149 10 1 0 -3.926711 -1.254950 0.608014 11 1 0 -1.725935 -2.508281 0.650271 12 1 0 -1.799655 1.982789 -1.286513 13 1 0 -4.000623 0.944229 -0.562471 14 6 0 0.351594 1.631426 0.539622 15 6 0 0.762006 -1.270314 0.264761 16 1 0 0.624740 1.363568 1.585874 17 1 0 0.025294 2.674338 0.455881 18 1 0 0.968317 -1.941352 1.097235 19 1 0 0.864122 -1.919011 -0.658118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.703133 0.000000 3 O 1.462103 2.577048 0.000000 4 C 5.287162 5.169209 6.333577 0.000000 5 C 4.268410 4.526302 5.214786 1.397150 0.000000 6 C 2.920360 3.149214 3.960058 2.398217 1.402682 7 C 3.003129 2.437706 4.122076 2.762369 2.418727 8 C 4.272302 3.492625 5.481999 2.430569 2.810275 9 C 5.282752 4.758070 6.453368 1.408235 2.427059 10 H 6.303811 6.226958 7.281722 1.088570 2.161187 11 H 4.704335 5.273644 5.500277 2.172040 1.086202 12 H 4.630439 3.610557 5.898723 3.398525 3.834504 13 H 6.302951 5.643942 7.489458 2.164320 3.409301 14 C 2.657639 1.451914 3.480006 4.158871 3.746094 15 C 1.935920 2.925648 2.763011 3.798096 2.554803 16 H 2.834208 2.026032 3.219080 4.437752 3.875659 17 H 3.597606 2.070819 4.376067 4.618752 4.499252 18 H 2.604627 3.722360 2.898707 4.223055 2.872581 19 H 2.301483 3.525956 3.254813 4.127973 2.899264 6 7 8 9 10 6 C 0.000000 7 C 1.393646 0.000000 8 C 2.386717 1.412779 0.000000 9 C 2.757718 2.400431 1.396607 0.000000 10 H 3.386193 3.817921 3.404128 2.165637 0.000000 11 H 2.164212 3.402712 3.887379 3.411834 2.532990 12 H 3.292261 2.175534 1.086908 2.167744 4.312372 13 H 3.845736 3.386009 2.158076 1.088112 2.492365 14 C 2.559406 1.494874 2.500871 3.690306 5.161369 15 C 1.484336 2.429083 3.682027 4.230802 4.701290 16 H 2.794241 2.137826 3.277046 4.235232 5.341213 17 H 3.457403 2.163569 2.599659 3.854865 5.575016 18 H 2.199957 3.265212 4.524933 4.900087 4.967070 19 H 2.083006 3.095562 4.130893 4.594924 4.999615 11 12 13 14 15 11 H 0.000000 12 H 4.891449 0.000000 13 H 4.308686 2.539115 0.000000 14 C 4.633092 2.843606 4.541876 0.000000 15 C 2.805536 4.421679 5.317063 2.943481 0.000000 16 H 4.625174 3.809427 5.117149 1.114002 2.949833 17 H 5.473950 2.616222 4.498703 1.095970 4.017406 18 H 2.789297 5.361232 5.980934 3.668245 1.088976 19 H 2.960999 4.765987 5.645621 3.781913 1.132669 16 17 18 19 16 H 0.000000 17 H 1.831485 0.000000 18 H 3.358468 4.754495 0.000000 19 H 3.983482 4.800362 1.758584 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 16 0 2.112671 -0.198537 -0.454762 2 8 0 1.587884 1.382716 -0.101351 3 8 0 3.214814 -0.540246 0.443159 4 6 0 -3.108517 -0.761300 0.158885 5 6 0 -1.908826 -1.476793 0.187849 6 6 0 -0.715026 -0.762536 0.008416 7 6 0 -0.722302 0.628664 0.090627 8 6 0 -1.894099 1.280718 -0.353964 9 6 0 -3.103841 0.598188 -0.208398 10 1 0 -4.034184 -1.228171 0.490787 11 1 0 -1.896159 -2.561941 0.233984 12 1 0 -1.827257 2.181369 -0.958720 13 1 0 -4.046595 1.131817 -0.310579 14 6 0 0.372222 1.452099 0.689476 15 6 0 0.632015 -1.382088 -0.061505 16 1 0 0.671601 1.008343 1.666438 17 1 0 0.093481 2.507494 0.787426 18 1 0 0.837214 -2.186265 0.643521 19 1 0 0.667822 -1.877527 -1.079444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257186 0.6726203 0.5553451 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 339.3824710301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007141 0.000218 0.001054 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.353091446343E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 0.9990 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 16 -0.009195704 -0.006212176 0.010587320 2 8 -0.014399208 -0.006115914 0.001695011 3 8 -0.008314890 -0.001821924 -0.000669456 4 6 0.000472705 0.003841710 0.008014324 5 6 -0.003251467 -0.003125868 -0.018537051 6 6 0.023473331 0.005075878 0.033628575 7 6 -0.013560088 0.015723592 -0.017248306 8 6 -0.006349534 -0.011776667 -0.003478297 9 6 -0.000756980 -0.000057857 0.002131822 10 1 -0.000540162 -0.002664557 -0.005131333 11 1 -0.000762513 0.001010941 0.003812334 12 1 -0.002235637 0.010889058 0.012035785 13 1 0.000357168 -0.001709343 -0.004018746 14 6 0.020432638 -0.015867331 -0.004215268 15 6 0.014146839 -0.000568013 -0.033796447 16 1 -0.005908967 0.006251233 0.003747565 17 1 0.005458741 0.003752718 -0.002256853 18 1 0.002931323 0.007612608 0.005896394 19 1 -0.001997595 -0.004238090 0.007802626 ------------------------------------------------------------------- Cartesian Forces: Max 0.033796447 RMS 0.010529620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064362028 RMS 0.015583098 Search for a saddle point. Step number 37 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- 0.00256 0.00912 0.01169 0.01217 0.01721 Eigenvalues --- 0.02222 0.02622 0.02717 0.02972 0.03094 Eigenvalues --- 0.03488 0.04602 0.05547 0.06960 0.07805 Eigenvalues --- 0.08825 0.10758 0.10959 0.11030 0.11076 Eigenvalues --- 0.12749 0.14000 0.14721 0.15292 0.15538 Eigenvalues --- 0.16212 0.16854 0.18879 0.21566 0.24045 Eigenvalues --- 0.25615 0.27271 0.27486 0.27706 0.28026 Eigenvalues --- 0.28472 0.29086 0.29206 0.33333 0.35523 Eigenvalues --- 0.37865 0.45482 0.47973 0.51406 0.51784 Eigenvalues --- 0.52944 0.68012 0.81087 1.02264 6.47390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D23 D21 D24 1 0.50770 0.34059 0.32475 0.31073 0.26067 D22 D4 D3 D20 D19 1 0.24665 -0.19879 -0.19153 -0.14538 -0.13062 RFO step: Lambda0=1.647794942D-02 Lambda=-2.15290817D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13636450 RMS(Int)= 0.07383262 Iteration 2 RMS(Cart)= 0.05248925 RMS(Int)= 0.04105902 Iteration 3 RMS(Cart)= 0.04747858 RMS(Int)= 0.01170283 Iteration 4 RMS(Cart)= 0.01676033 RMS(Int)= 0.00228532 Iteration 5 RMS(Cart)= 0.00057593 RMS(Int)= 0.00221601 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00221601 Iteration 1 RMS(Cart)= 0.00011990 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00002724 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00002781 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21846 0.00085 0.00000 -0.00323 -0.00323 3.21522 R2 2.76297 -0.00638 0.00000 0.01268 0.01268 2.77566 R3 2.74372 -0.04470 0.00000 0.00000 0.00000 2.74372 R4 3.91328 0.00855 0.00000 0.00154 0.00065 3.91393 R5 2.64023 0.00374 0.00000 -0.00183 -0.00161 2.63862 R6 2.66118 0.00545 0.00000 -0.00614 -0.00635 2.65483 R7 2.05710 -0.00017 0.00000 -0.00044 -0.00044 2.05666 R8 2.65069 0.00025 0.00000 0.00317 0.00360 2.65428 R9 2.05262 -0.00025 0.00000 -0.00054 -0.00054 2.05208 R10 2.63361 -0.00888 0.00000 0.01653 0.01669 2.65030 R11 2.80499 0.01179 0.00000 0.00395 0.00395 2.80894 R12 2.66977 -0.00114 0.00000 -0.00007 -0.00025 2.66952 R13 2.82490 -0.01811 0.00000 0.00195 0.00195 2.82685 R14 2.63921 0.00228 0.00000 0.00597 0.00556 2.64477 R15 2.05396 -0.00033 0.00000 -0.00442 -0.00442 2.04953 R16 2.05623 -0.00022 0.00000 -0.00120 -0.00120 2.05504 R17 2.10516 0.00057 0.00000 0.00231 0.00231 2.10747 R18 2.07108 0.00283 0.00000 0.01502 0.01762 2.08870 R19 2.05787 0.00037 0.00000 0.02719 0.02719 2.08505 R20 2.14044 -0.00411 0.00000 0.00294 0.00294 2.14338 A1 1.89845 0.00242 0.00000 0.00196 0.00196 1.90041 A2 1.99916 -0.03369 0.00000 -0.00491 0.00712 2.00628 A3 2.52475 -0.04077 0.00000 0.01525 0.00275 2.52750 A4 2.09086 0.00380 0.00000 0.00493 0.00312 2.09398 A5 2.09927 -0.00205 0.00000 -0.00629 -0.00533 2.09394 A6 2.09022 -0.00167 0.00000 0.00139 0.00221 2.09244 A7 2.05712 -0.00358 0.00000 0.01190 0.01057 2.06768 A8 2.12058 0.00105 0.00000 -0.01584 -0.01547 2.10511 A9 2.09928 0.00253 0.00000 0.00789 0.00817 2.10745 A10 2.09016 -0.00378 0.00000 -0.03409 -0.03506 2.05509 A11 2.17226 0.02161 0.00000 -0.02726 -0.02752 2.14474 A12 2.00885 -0.01646 0.00000 0.06961 0.06948 2.07833 A13 2.03364 0.01627 0.00000 0.03623 0.03408 2.06772 A14 2.17691 -0.06224 0.00000 -0.08387 -0.08307 2.09384 A15 2.07046 0.04611 0.00000 0.04480 0.04521 2.11566 A16 2.04890 -0.01046 0.00000 -0.00127 -0.00435 2.04455 A17 2.10196 0.00469 0.00000 -0.00503 -0.00399 2.09797 A18 2.11323 0.00624 0.00000 0.01451 0.01571 2.12894 A19 2.09653 0.00045 0.00000 0.00461 0.00179 2.09832 A20 2.08870 -0.00050 0.00000 -0.00296 -0.00161 2.08709 A21 2.09558 0.00004 0.00000 -0.00056 0.00076 2.09634 A22 1.94822 -0.06436 0.00000 0.05705 0.05746 2.00568 A23 1.80660 0.00738 0.00000 0.05370 0.05403 1.86063 A24 1.90569 0.00545 0.00000 -0.02869 -0.03116 1.87453 A25 1.96062 0.02127 0.00000 -0.02434 -0.02497 1.93565 A26 1.95365 -0.00499 0.00000 -0.04338 -0.04349 1.91016 A27 2.03615 -0.00012 0.00000 -0.04642 -0.04756 1.98859 A28 1.82719 0.00250 0.00000 -0.04105 -0.04269 1.78451 A29 1.82644 -0.00034 0.00000 -0.05277 -0.05627 1.77017 D1 -1.77439 0.00945 0.00000 0.55500 0.55362 -1.22077 D2 -1.83842 0.00522 0.00000 0.77520 0.77658 -1.06185 D3 -0.90547 0.01718 0.00000 -0.25347 -0.25349 -1.15896 D4 1.14204 -0.00278 0.00000 -0.22948 -0.22650 0.91555 D5 0.13658 -0.00170 0.00000 -0.05295 -0.05439 0.08219 D6 -2.88581 -0.00180 0.00000 -0.09134 -0.09188 -2.97770 D7 -2.92402 -0.00275 0.00000 -0.05344 -0.05459 -2.97861 D8 0.33677 -0.00285 0.00000 -0.09183 -0.09208 0.24469 D9 -0.16226 0.00125 0.00000 -0.07381 -0.07458 -0.23684 D10 3.05325 0.00156 0.00000 -0.09085 -0.09097 2.96228 D11 2.89877 0.00228 0.00000 -0.07368 -0.07474 2.82403 D12 -0.16891 0.00259 0.00000 -0.09072 -0.09113 -0.26004 D13 0.23470 -0.00306 0.00000 0.08598 0.08658 0.32128 D14 -3.08055 0.00515 0.00000 0.15228 0.15155 -2.92900 D15 -3.02458 -0.00307 0.00000 0.12219 0.12244 -2.90213 D16 -0.05664 0.00514 0.00000 0.18849 0.18741 0.13078 D17 -0.57414 0.00148 0.00000 -0.00913 -0.00826 -0.58240 D18 2.49542 0.00589 0.00000 -0.05385 -0.05188 2.44354 D19 2.72542 -0.00957 0.00000 -0.06117 -0.06181 2.66361 D20 -0.48820 -0.00516 0.00000 -0.10588 -0.10544 -0.59364 D21 -0.72320 -0.01378 0.00000 0.26102 0.25870 -0.46449 D22 1.28564 -0.01256 0.00000 0.14366 0.14437 1.43001 D23 2.25199 -0.00499 0.00000 0.31576 0.31505 2.56704 D24 -2.02236 -0.00377 0.00000 0.19839 0.20071 -1.82165 D25 0.53706 -0.00344 0.00000 -0.11098 -0.11152 0.42554 D26 -2.39803 -0.00663 0.00000 -0.15656 -0.15727 -2.55530 D27 -2.53710 -0.00295 0.00000 -0.06354 -0.06179 -2.59889 D28 0.81100 -0.00614 0.00000 -0.10913 -0.10754 0.70346 D29 1.17559 -0.03018 0.00000 0.05965 0.06048 1.23608 D30 -0.81115 -0.00655 0.00000 -0.02020 -0.01950 -0.83064 D31 -2.98918 -0.01923 0.00000 0.07445 0.07203 -2.91715 D32 -2.03943 -0.02694 0.00000 0.01360 0.01502 -2.02441 D33 2.25702 -0.00331 0.00000 -0.06626 -0.06496 2.19206 D34 0.07898 -0.01600 0.00000 0.02839 0.02656 0.10555 D35 -0.17839 0.00480 0.00000 0.16009 0.16009 -0.01829 D36 2.88899 0.00447 0.00000 0.17710 0.17647 3.06547 D37 2.75529 0.00780 0.00000 0.20353 0.20419 2.95949 D38 -0.46051 0.00747 0.00000 0.22054 0.22057 -0.23994 Item Value Threshold Converged? Maximum Force 0.062244 0.000450 NO RMS Force 0.014757 0.000300 NO Maximum Displacement 0.884038 0.001800 NO RMS Displacement 0.191965 0.001200 NO Predicted change in Energy= 2.161284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.467341 0.014856 -0.166180 2 8 0 1.648917 1.500202 -0.303188 3 8 0 3.012126 -0.104216 1.192661 4 6 0 -2.981937 -0.787093 0.317560 5 6 0 -1.745069 -1.394859 0.542104 6 6 0 -0.581148 -0.701037 0.172297 7 6 0 -0.681908 0.683503 -0.027290 8 6 0 -1.886883 1.202487 -0.550993 9 6 0 -3.047025 0.444579 -0.355063 10 1 0 -3.887545 -1.228966 0.728780 11 1 0 -1.688864 -2.410612 0.921970 12 1 0 -1.869867 2.068333 -1.203915 13 1 0 -4.011767 0.831124 -0.675164 14 6 0 0.409971 1.588490 0.448658 15 6 0 0.758324 -1.343168 0.118057 16 1 0 0.652023 1.296269 1.497342 17 1 0 0.084523 2.644557 0.426771 18 1 0 0.868248 -2.207373 0.795165 19 1 0 0.740038 -1.852566 -0.895181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701423 0.000000 3 O 1.468816 2.582646 0.000000 4 C 5.529173 5.202101 6.095976 0.000000 5 C 4.498151 4.540379 4.971910 1.396296 0.000000 6 C 3.149659 3.169342 3.782718 2.406719 1.404585 7 C 3.222444 2.485128 3.969216 2.751674 2.402938 8 C 4.529659 3.556954 5.361725 2.431451 2.821556 9 C 5.534308 4.813408 6.277733 1.404875 2.425599 10 H 6.537019 6.258252 7.006120 1.088338 2.156982 11 H 4.933660 5.285476 5.243286 2.161751 1.085915 12 H 4.909687 3.676401 5.856398 3.421263 3.880445 13 H 6.550129 5.712213 7.327940 2.159786 3.402156 14 C 2.662165 1.451914 3.192179 4.143142 3.681481 15 C 2.201308 3.009211 2.787365 3.786631 2.539580 16 H 2.775734 2.068162 2.761209 4.351775 3.728364 17 H 3.597879 2.071163 4.088178 4.603404 4.435943 18 H 2.901651 3.944861 3.029436 4.131493 2.748390 19 H 2.646182 3.523857 3.546576 4.056979 2.907068 6 7 8 9 10 6 C 0.000000 7 C 1.402476 0.000000 8 C 2.418987 1.412647 0.000000 9 C 2.769674 2.399645 1.399550 0.000000 10 H 3.394208 3.808581 3.398886 2.163780 0.000000 11 H 2.170643 3.389484 3.906829 3.409917 2.503559 12 H 3.350249 2.171047 1.084567 2.177803 4.321864 13 H 3.851605 3.395510 2.160662 1.087478 2.496089 14 C 2.510105 1.495904 2.534529 3.728983 5.146374 15 C 1.486425 2.490540 3.731636 4.230905 4.687230 16 H 2.695493 2.116449 3.263513 4.223711 5.251207 17 H 3.420654 2.153908 2.630975 3.906118 5.556322 18 H 2.181229 3.381802 4.585851 4.866748 4.855848 19 H 2.052087 3.034273 4.043826 4.462113 4.943749 11 12 13 14 15 11 H 0.000000 12 H 4.961159 0.000000 13 H 4.295995 2.529426 0.000000 14 C 4.541140 2.856380 4.624753 0.000000 15 C 2.788269 4.504812 5.301935 2.970735 0.000000 16 H 4.421739 3.775288 5.165954 1.115223 2.979992 17 H 5.380043 2.609753 4.613284 1.105293 4.056015 18 H 2.568308 5.456671 5.933707 3.839096 1.103363 19 H 3.084318 4.720209 5.461708 3.708870 1.134228 16 17 18 19 16 H 0.000000 17 H 1.812749 0.000000 18 H 3.579847 4.928606 0.000000 19 H 3.955638 4.733009 1.731935 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 16 0 2.333467 -0.149657 -0.453164 2 8 0 1.612879 1.371765 -0.206444 3 8 0 2.942265 -0.597240 0.806381 4 6 0 -3.123437 -0.737878 0.216126 5 6 0 -1.920876 -1.447448 0.217402 6 6 0 -0.733959 -0.753965 -0.070985 7 6 0 -0.750015 0.643726 0.043658 8 6 0 -1.943272 1.331530 -0.270405 9 6 0 -3.140341 0.614057 -0.165527 10 1 0 -4.033446 -1.209501 0.582097 11 1 0 -1.913979 -2.523702 0.361766 12 1 0 -1.902474 2.318446 -0.718309 13 1 0 -4.092269 1.114511 -0.326731 14 6 0 0.425914 1.358965 0.629620 15 6 0 0.553199 -1.440738 -0.355633 16 1 0 0.704279 0.828343 1.570191 17 1 0 0.173165 2.409802 0.860991 18 1 0 0.640286 -2.438412 0.107479 19 1 0 0.444538 -1.710666 -1.451901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3429524 0.6544702 0.5479314 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 338.0242789842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.014126 0.005441 0.005188 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120110087627E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 16 -0.061016509 -0.033007389 0.035736194 2 8 -0.008897560 -0.011693902 0.000356888 3 8 0.002106091 0.002383640 -0.014325738 4 6 0.000328398 0.003406421 0.006715565 5 6 -0.003741287 -0.004859327 -0.014833413 6 6 0.021221288 0.006126435 0.027238568 7 6 -0.003197327 0.006778009 -0.015635736 8 6 0.000960549 -0.016063146 -0.000136891 9 6 -0.000166200 0.004692440 0.000391302 10 1 -0.000994919 -0.002860057 -0.005070462 11 1 0.000382592 0.000412515 0.001102036 12 1 -0.002455144 0.006992946 0.009232665 13 1 0.000213412 -0.000118294 -0.000806458 14 6 0.010402418 -0.003433420 -0.002492056 15 6 0.014950665 0.009612784 -0.039881436 16 1 -0.000183634 0.004911916 0.002111859 17 1 0.007748220 0.001426388 -0.003877648 18 1 0.012682445 0.018444703 0.004497845 19 1 0.009656503 0.006847336 0.009676915 ------------------------------------------------------------------- Cartesian Forces: Max 0.061016509 RMS 0.014337889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185305097 RMS 0.041843772 Search for a saddle point. Step number 38 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00410 0.00817 0.01207 0.01621 0.02182 Eigenvalues --- 0.02512 0.02634 0.02714 0.03007 0.03108 Eigenvalues --- 0.03420 0.04600 0.05578 0.07093 0.08327 Eigenvalues --- 0.08869 0.10834 0.10975 0.11046 0.11105 Eigenvalues --- 0.12620 0.14050 0.14828 0.15381 0.15455 Eigenvalues --- 0.16317 0.16721 0.19179 0.21741 0.24828 Eigenvalues --- 0.25784 0.27293 0.27489 0.27712 0.28081 Eigenvalues --- 0.28492 0.29118 0.29206 0.33569 0.35721 Eigenvalues --- 0.38039 0.45468 0.48084 0.51364 0.51897 Eigenvalues --- 0.52980 0.68011 0.80340 1.01340 6.35594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 D38 1 0.40274 0.38524 0.29017 0.27266 0.24713 D37 D15 D36 D35 D13 1 0.21296 0.21291 0.21282 0.17865 0.17365 RFO step: Lambda0=5.217497511D-03 Lambda=-6.07289900D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15669823 RMS(Int)= 0.02873903 Iteration 2 RMS(Cart)= 0.03776685 RMS(Int)= 0.00207059 Iteration 3 RMS(Cart)= 0.00189206 RMS(Int)= 0.00094327 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00094326 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094326 Iteration 1 RMS(Cart)= 0.00005134 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001133 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21522 0.00012 0.00000 -0.01454 -0.01454 3.20068 R2 2.77566 -0.01267 0.00000 -0.00171 -0.00171 2.77395 R3 2.74372 -0.10478 0.00000 0.00000 0.00000 2.74372 R4 3.91393 0.02648 0.00000 -0.04807 -0.04811 3.86582 R5 2.63862 0.01221 0.00000 0.00007 0.00007 2.63869 R6 2.65483 0.01888 0.00000 -0.00034 0.00015 2.65498 R7 2.05666 0.00007 0.00000 0.00057 0.00057 2.05723 R8 2.65428 -0.00562 0.00000 0.00135 0.00085 2.65513 R9 2.05208 0.00002 0.00000 0.00021 0.00021 2.05229 R10 2.65030 -0.05231 0.00000 -0.00079 -0.00128 2.64902 R11 2.80894 0.01946 0.00000 -0.00925 -0.00925 2.79969 R12 2.66952 -0.01575 0.00000 -0.00631 -0.00632 2.66320 R13 2.82685 -0.05465 0.00000 0.00794 0.00794 2.83479 R14 2.64477 0.00492 0.00000 -0.00559 -0.00509 2.63968 R15 2.04953 -0.00001 0.00000 0.00167 0.00167 2.05121 R16 2.05504 0.00001 0.00000 0.00061 0.00061 2.05565 R17 2.10747 0.00066 0.00000 -0.00216 -0.00216 2.10530 R18 2.08870 -0.00026 0.00000 -0.02809 -0.02764 2.06106 R19 2.08505 -0.01042 0.00000 -0.00608 -0.00608 2.07897 R20 2.14338 -0.01188 0.00000 -0.01437 -0.01437 2.12901 A1 1.90041 0.00551 0.00000 -0.00480 -0.00480 1.89561 A2 2.00628 -0.09142 0.00000 -0.01026 -0.00789 1.99840 A3 2.52750 -0.10490 0.00000 0.00841 0.00609 2.53359 A4 2.09398 0.00522 0.00000 0.00720 0.00515 2.09913 A5 2.09394 -0.00251 0.00000 -0.00090 0.00001 2.09395 A6 2.09244 -0.00280 0.00000 -0.00457 -0.00369 2.08874 A7 2.06768 -0.02089 0.00000 0.00663 0.00369 2.07138 A8 2.10511 0.01118 0.00000 -0.00137 0.00009 2.10520 A9 2.10745 0.00988 0.00000 -0.00551 -0.00407 2.10338 A10 2.05509 0.00962 0.00000 0.02660 0.02316 2.07825 A11 2.14474 0.08321 0.00000 0.01916 0.02064 2.16539 A12 2.07833 -0.09198 0.00000 -0.04234 -0.04095 2.03738 A13 2.06772 0.03587 0.00000 0.01299 0.01016 2.07788 A14 2.09384 -0.14843 0.00000 0.00000 0.00118 2.09502 A15 2.11566 0.11418 0.00000 -0.00949 -0.00837 2.10729 A16 2.04455 -0.02547 0.00000 0.01098 0.00898 2.05352 A17 2.09797 0.01327 0.00000 -0.00238 -0.00139 2.09658 A18 2.12894 0.01197 0.00000 -0.00993 -0.00896 2.11998 A19 2.09832 0.00021 0.00000 0.00295 0.00147 2.09979 A20 2.08709 -0.00006 0.00000 -0.00203 -0.00129 2.08580 A21 2.09634 -0.00009 0.00000 -0.00122 -0.00050 2.09584 A22 2.00568 -0.18531 0.00000 -0.03816 -0.03767 1.96800 A23 1.86063 0.01977 0.00000 0.00135 0.00111 1.86174 A24 1.87453 0.02242 0.00000 0.00348 0.00300 1.87753 A25 1.93565 0.07103 0.00000 0.04624 0.04660 1.98225 A26 1.91016 -0.01018 0.00000 0.00658 0.00582 1.91598 A27 1.98859 0.01816 0.00000 0.02085 0.02026 2.00885 A28 1.78451 0.01877 0.00000 0.05849 0.05774 1.84225 A29 1.77017 0.00304 0.00000 0.01549 0.01403 1.78419 D1 -1.22077 0.01797 0.00000 -0.19814 -0.19766 -1.41843 D2 -1.06185 -0.03673 0.00000 -0.29202 -0.29250 -1.35435 D3 -1.15896 0.05799 0.00000 0.12851 0.12830 -1.03066 D4 0.91555 -0.01072 0.00000 0.11104 0.11096 1.02651 D5 0.08219 -0.00151 0.00000 0.04246 0.04209 0.12428 D6 -2.97770 -0.00416 0.00000 0.04619 0.04615 -2.93155 D7 -2.97861 -0.00025 0.00000 0.01797 0.01760 -2.96101 D8 0.24469 -0.00291 0.00000 0.02170 0.02166 0.26635 D9 -0.23684 0.00555 0.00000 0.08675 0.08653 -0.15031 D10 2.96228 0.00448 0.00000 0.09275 0.09264 3.05492 D11 2.82403 0.00431 0.00000 0.11139 0.11111 2.93514 D12 -0.26004 0.00324 0.00000 0.11740 0.11722 -0.14282 D13 0.32128 -0.00711 0.00000 -0.15457 -0.15495 0.16633 D14 -2.92900 -0.00404 0.00000 -0.12019 -0.11937 -3.04837 D15 -2.90213 -0.00439 0.00000 -0.15811 -0.15880 -3.06094 D16 0.13078 -0.00132 0.00000 -0.12373 -0.12323 0.00755 D17 -0.58240 -0.00197 0.00000 0.14623 0.14656 -0.43584 D18 2.44354 0.02156 0.00000 0.17943 0.17981 2.62335 D19 2.66361 -0.01591 0.00000 0.10945 0.10994 2.77355 D20 -0.59364 0.00762 0.00000 0.14265 0.14319 -0.45044 D21 -0.46449 -0.02104 0.00000 -0.36585 -0.36623 -0.83072 D22 1.43001 -0.00051 0.00000 -0.30839 -0.30757 1.12244 D23 2.56704 -0.01172 0.00000 -0.32688 -0.32771 2.23933 D24 -1.82165 0.00881 0.00000 -0.26943 -0.26904 -2.09069 D25 0.42554 -0.00349 0.00000 -0.01964 -0.01973 0.40581 D26 -2.55530 -0.00296 0.00000 -0.00972 -0.00982 -2.56512 D27 -2.59889 -0.00912 0.00000 -0.05395 -0.05389 -2.65278 D28 0.70346 -0.00858 0.00000 -0.04404 -0.04398 0.65947 D29 1.23608 -0.07616 0.00000 -0.06419 -0.06352 1.17255 D30 -0.83064 -0.00409 0.00000 -0.04514 -0.04467 -0.87531 D31 -2.91715 -0.04650 0.00000 -0.08195 -0.08222 -2.99937 D32 -2.02441 -0.05791 0.00000 -0.02853 -0.02844 -2.05285 D33 2.19206 0.01417 0.00000 -0.00947 -0.00958 2.18247 D34 0.10555 -0.02824 0.00000 -0.04629 -0.04714 0.05841 D35 -0.01829 0.00371 0.00000 -0.09625 -0.09634 -0.11463 D36 3.06547 0.00479 0.00000 -0.10232 -0.10251 2.96296 D37 2.95949 0.00321 0.00000 -0.10557 -0.10561 2.85388 D38 -0.23994 0.00429 0.00000 -0.11163 -0.11178 -0.35172 Item Value Threshold Converged? Maximum Force 0.168331 0.000450 NO RMS Force 0.040232 0.000300 NO Maximum Displacement 0.637060 0.001800 NO RMS Displacement 0.182775 0.001200 NO Predicted change in Energy=-3.520735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.261985 -0.128640 -0.296141 2 8 0 1.618248 1.437366 -0.340206 3 8 0 3.046298 -0.278244 0.935617 4 6 0 -2.992836 -0.826733 0.218778 5 6 0 -1.752003 -1.438742 0.407274 6 6 0 -0.587613 -0.679447 0.202854 7 6 0 -0.701271 0.705277 0.016677 8 6 0 -1.908887 1.231682 -0.484019 9 6 0 -3.068578 0.472701 -0.310025 10 1 0 -3.903281 -1.335677 0.530553 11 1 0 -1.686558 -2.500050 0.628165 12 1 0 -1.897608 2.111529 -1.119587 13 1 0 -4.042030 0.906686 -0.527657 14 6 0 0.411386 1.614617 0.447272 15 6 0 0.785093 -1.234087 0.257552 16 1 0 0.673580 1.351390 1.497575 17 1 0 0.158303 2.673651 0.384405 18 1 0 0.996943 -1.870255 1.129747 19 1 0 0.848328 -1.968514 -0.594445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.693728 0.000000 3 O 1.467909 2.571063 0.000000 4 C 5.325938 5.167272 6.106213 0.000000 5 C 4.280567 4.493251 4.964835 1.396335 0.000000 6 C 2.944926 3.105098 3.728701 2.409781 1.405034 7 C 3.094213 2.458351 3.981964 2.763905 2.419384 8 C 4.391122 3.536053 5.371136 2.430214 2.819606 9 C 5.364392 4.785167 6.285479 1.404956 2.429301 10 H 6.336470 6.239813 7.041228 1.088640 2.157271 11 H 4.697756 5.230940 5.237449 2.161932 1.086026 12 H 4.795689 3.663765 5.863197 3.409418 3.867419 13 H 6.392660 5.688190 7.334141 2.159333 3.408718 14 C 2.648834 1.451914 3.280878 4.195370 3.742305 15 C 1.926083 2.861489 2.546853 3.800024 2.549736 16 H 2.816191 2.068146 2.932796 4.452207 3.854483 17 H 3.569518 2.045704 4.166297 4.712727 4.534486 18 H 2.581997 3.672483 2.602315 4.223403 2.874869 19 H 2.339347 3.501061 3.166888 4.088952 2.836515 6 7 8 9 10 6 C 0.000000 7 C 1.401799 0.000000 8 C 2.422803 1.409304 0.000000 9 C 2.783106 2.401035 1.396856 0.000000 10 H 3.395833 3.831766 3.405627 2.161835 0.000000 11 H 2.168678 3.408641 3.900284 3.409902 2.505824 12 H 3.354770 2.167917 1.085451 2.170787 4.316123 13 H 3.870719 3.390802 2.158199 1.087804 2.483395 14 C 2.514054 1.500105 2.529350 3.740003 5.227573 15 C 1.481532 2.455286 3.726590 4.252769 4.697414 16 H 2.718678 2.121494 3.257328 4.247736 5.394731 17 H 3.439857 2.179125 2.665841 3.967262 5.708987 18 H 2.188143 3.279667 4.546439 4.908243 4.965582 19 H 2.087895 3.150219 4.225598 4.624129 4.923808 11 12 13 14 15 11 H 0.000000 12 H 4.936177 0.000000 13 H 4.300004 2.529936 0.000000 14 C 4.622183 2.834329 4.613520 0.000000 15 C 2.801620 4.504058 5.338593 2.879368 0.000000 16 H 4.599969 3.746779 5.151341 1.114078 2.869631 17 H 5.498192 2.608590 4.647238 1.090668 3.959719 18 H 2.801679 5.412257 5.987457 3.599025 1.100143 19 H 2.864080 4.945977 5.673345 3.756982 1.126624 16 17 18 19 16 H 0.000000 17 H 1.803616 0.000000 18 H 3.258658 4.680377 0.000000 19 H 3.927957 4.794161 1.733373 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 16 0 2.171313 -0.185981 -0.499225 2 8 0 1.586656 1.378997 -0.220416 3 8 0 2.996929 -0.588534 0.645792 4 6 0 -3.082172 -0.809629 0.115242 5 6 0 -1.859207 -1.483359 0.129241 6 6 0 -0.675544 -0.734650 0.017454 7 6 0 -0.743403 0.663143 0.098750 8 6 0 -1.948687 1.310648 -0.239132 9 6 0 -3.128837 0.567837 -0.157359 10 1 0 -3.998504 -1.340472 0.367588 11 1 0 -1.825772 -2.568760 0.144658 12 1 0 -1.928671 2.293716 -0.698893 13 1 0 -4.092764 1.064230 -0.245417 14 6 0 0.419183 1.441087 0.640518 15 6 0 0.676054 -1.330843 -0.095136 16 1 0 0.712020 0.976937 1.610045 17 1 0 0.204487 2.500153 0.788306 18 1 0 0.897403 -2.126015 0.632201 19 1 0 0.677796 -1.893202 -1.071369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3898074 0.6813738 0.5625319 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 340.3887769587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.008636 -0.003482 -0.006963 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480886281164E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.022831685 -0.008273743 0.031678815 2 8 -0.013624138 -0.006591035 0.001304704 3 8 0.009075056 0.003705972 -0.006047526 4 6 -0.000223921 0.003124194 0.005610434 5 6 0.001369931 -0.001614986 -0.013127158 6 6 0.010904119 0.008551939 0.018891609 7 6 -0.004485684 0.009722270 -0.010806839 8 6 0.001059304 -0.012380970 -0.002485916 9 6 -0.001120333 0.000914412 0.002311677 10 1 -0.000485563 -0.002048798 -0.004241360 11 1 0.000125105 0.000473848 0.003131006 12 1 -0.002362342 0.007811590 0.010057879 13 1 0.000134521 -0.000737842 -0.003021616 14 6 0.012078740 -0.010334670 -0.003453482 15 6 0.005790772 -0.011510124 -0.037433776 16 1 0.000060124 0.004964658 0.002310139 17 1 0.002329654 0.005917223 -0.003861127 18 1 0.004254332 0.011359124 0.004414267 19 1 -0.002047993 -0.003053062 0.004768269 ------------------------------------------------------------------- Cartesian Forces: Max 0.037433776 RMS 0.009781157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048277782 RMS 0.013846286 Search for a saddle point. Step number 39 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02268 0.00911 0.01210 0.01679 0.02226 Eigenvalues --- 0.02590 0.02636 0.02721 0.03009 0.03149 Eigenvalues --- 0.03461 0.04615 0.05577 0.07265 0.08681 Eigenvalues --- 0.08912 0.10835 0.10978 0.11021 0.11105 Eigenvalues --- 0.12713 0.14099 0.14953 0.15451 0.15578 Eigenvalues --- 0.16452 0.16859 0.19455 0.21843 0.24761 Eigenvalues --- 0.25763 0.27304 0.27499 0.27728 0.28144 Eigenvalues --- 0.28529 0.29118 0.29233 0.33538 0.35617 Eigenvalues --- 0.37993 0.45518 0.48068 0.51619 0.52054 Eigenvalues --- 0.53000 0.68017 0.82138 1.02482 6.43150 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 D15 1 0.43244 0.41483 0.30627 0.28866 0.21195 D36 D38 D1 D35 D13 1 0.19415 0.18740 0.18159 0.16897 0.16863 RFO step: Lambda0=4.657046231D-03 Lambda=-2.29178188D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10143899 RMS(Int)= 0.01487253 Iteration 2 RMS(Cart)= 0.01379818 RMS(Int)= 0.00094597 Iteration 3 RMS(Cart)= 0.00030990 RMS(Int)= 0.00088405 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00088405 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20068 -0.00034 0.00000 0.00728 0.00728 3.20797 R2 2.77395 -0.00060 0.00000 0.00333 0.00333 2.77727 R3 2.74372 -0.04828 0.00000 0.00000 0.00000 2.74372 R4 3.86582 0.00785 0.00000 0.00165 0.00169 3.86751 R5 2.63869 0.00235 0.00000 0.00374 0.00422 2.64291 R6 2.65498 0.00305 0.00000 -0.00621 -0.00609 2.64889 R7 2.05723 0.00015 0.00000 0.00023 0.00023 2.05747 R8 2.65513 -0.00289 0.00000 -0.00962 -0.00925 2.64588 R9 2.05229 0.00018 0.00000 0.00136 0.00136 2.05365 R10 2.64902 -0.00751 0.00000 0.00831 0.00831 2.65733 R11 2.79969 0.00757 0.00000 0.01588 0.01588 2.81557 R12 2.66320 -0.00495 0.00000 -0.00990 -0.01044 2.65276 R13 2.83479 -0.00971 0.00000 -0.00449 -0.00449 2.83030 R14 2.63968 0.00152 0.00000 0.00564 0.00520 2.64488 R15 2.05121 0.00042 0.00000 0.00304 0.00304 2.05424 R16 2.05565 0.00019 0.00000 0.00120 0.00120 2.05685 R17 2.10530 0.00102 0.00000 0.00429 0.00429 2.10960 R18 2.06106 0.00704 0.00000 0.00091 0.00088 2.06195 R19 2.07897 -0.00225 0.00000 -0.00376 -0.00376 2.07521 R20 2.12901 -0.00173 0.00000 0.00274 0.00274 2.13175 A1 1.89561 0.00017 0.00000 -0.02231 -0.02231 1.87330 A2 1.99840 -0.03500 0.00000 -0.04382 -0.04378 1.95462 A3 2.53359 -0.04134 0.00000 -0.04306 -0.04313 2.49045 A4 2.09913 0.00036 0.00000 -0.00236 -0.00419 2.09494 A5 2.09395 -0.00022 0.00000 -0.00164 -0.00079 2.09316 A6 2.08874 0.00002 0.00000 0.00344 0.00436 2.09310 A7 2.07138 -0.00303 0.00000 0.00430 0.00251 2.07389 A8 2.10520 0.00129 0.00000 -0.00431 -0.00381 2.10139 A9 2.10338 0.00154 0.00000 0.00312 0.00366 2.10704 A10 2.07825 0.00032 0.00000 0.01028 0.00773 2.08599 A11 2.16539 0.01053 0.00000 -0.02279 -0.02215 2.14324 A12 2.03738 -0.01017 0.00000 0.00903 0.00951 2.04689 A13 2.07788 0.00649 0.00000 0.00678 0.00368 2.08157 A14 2.09502 -0.02395 0.00000 0.01099 0.01228 2.10730 A15 2.10729 0.01772 0.00000 -0.02023 -0.01895 2.08834 A16 2.05352 -0.00506 0.00000 0.02126 0.01659 2.07011 A17 2.09658 0.00296 0.00000 0.00315 0.00361 2.10019 A18 2.11998 0.00300 0.00000 -0.01050 -0.01005 2.10993 A19 2.09979 -0.00012 0.00000 0.00628 0.00331 2.10310 A20 2.08580 0.00022 0.00000 0.00147 0.00258 2.08838 A21 2.09584 -0.00010 0.00000 -0.00547 -0.00434 2.09150 A22 1.96800 -0.04680 0.00000 0.02361 0.02327 1.99127 A23 1.86174 -0.00976 0.00000 0.00325 0.00275 1.86449 A24 1.87753 0.02053 0.00000 0.02195 0.02160 1.89913 A25 1.98225 0.01456 0.00000 -0.00911 -0.00925 1.97301 A26 1.91598 -0.01196 0.00000 -0.04206 -0.04190 1.87409 A27 2.00885 0.00269 0.00000 -0.00266 -0.00266 2.00618 A28 1.84225 0.00080 0.00000 -0.00781 -0.00781 1.83444 A29 1.78419 0.00207 0.00000 0.00923 0.00922 1.79342 D1 -1.41843 -0.02680 0.00000 -0.05054 -0.05090 -1.46933 D2 -1.35435 -0.00343 0.00000 -0.06656 -0.06620 -1.42055 D3 -1.03066 -0.02040 0.00000 0.01780 0.01792 -1.01274 D4 1.02651 -0.02774 0.00000 0.05989 0.06008 1.08659 D5 0.12428 0.00031 0.00000 -0.10420 -0.10389 0.02039 D6 -2.93155 0.00286 0.00000 -0.14554 -0.14527 -3.07682 D7 -2.96101 -0.00303 0.00000 -0.09286 -0.09243 -3.05344 D8 0.26635 -0.00047 0.00000 -0.13419 -0.13381 0.13254 D9 -0.15031 -0.00083 0.00000 -0.01636 -0.01569 -0.16600 D10 3.05492 -0.00085 0.00000 -0.05737 -0.05696 2.99795 D11 2.93514 0.00249 0.00000 -0.02783 -0.02731 2.90783 D12 -0.14282 0.00247 0.00000 -0.06884 -0.06859 -0.21140 D13 0.16633 0.00099 0.00000 0.08130 0.08116 0.24749 D14 -3.04837 0.01201 0.00000 0.02293 0.02323 -3.02513 D15 -3.06094 -0.00157 0.00000 0.12221 0.12230 -2.93863 D16 0.00755 0.00945 0.00000 0.06384 0.06437 0.07193 D17 -0.43584 -0.00436 0.00000 0.06155 0.06178 -0.37406 D18 2.62335 0.00007 0.00000 0.02674 0.02653 2.64988 D19 2.77355 -0.01541 0.00000 0.11702 0.11787 2.89142 D20 -0.45044 -0.01098 0.00000 0.08221 0.08262 -0.36782 D21 -0.83072 -0.01666 0.00000 0.06358 0.06343 -0.76729 D22 1.12244 -0.01235 0.00000 0.06860 0.06846 1.19090 D23 2.23933 -0.00550 0.00000 0.00655 0.00669 2.24602 D24 -2.09069 -0.00119 0.00000 0.01157 0.01171 -2.07898 D25 0.40581 0.00274 0.00000 -0.17952 -0.17922 0.22659 D26 -2.56512 -0.00336 0.00000 -0.26833 -0.26824 -2.83335 D27 -2.65278 0.00031 0.00000 -0.14599 -0.14587 -2.79865 D28 0.65947 -0.00579 0.00000 -0.23479 -0.23488 0.42459 D29 1.17255 -0.03815 0.00000 -0.10124 -0.10088 1.07168 D30 -0.87531 -0.01240 0.00000 -0.13273 -0.13284 -1.00815 D31 -2.99937 -0.02115 0.00000 -0.08919 -0.08913 -3.08850 D32 -2.05285 -0.03423 0.00000 -0.13532 -0.13517 -2.18801 D33 2.18247 -0.00848 0.00000 -0.16681 -0.16713 2.01535 D34 0.05841 -0.01723 0.00000 -0.12327 -0.12342 -0.06501 D35 -0.11463 0.00044 0.00000 0.15484 0.15535 0.04072 D36 2.96296 0.00047 0.00000 0.19634 0.19695 -3.12328 D37 2.85388 0.00661 0.00000 0.24637 0.24631 3.10019 D38 -0.35172 0.00664 0.00000 0.28788 0.28791 -0.06381 Item Value Threshold Converged? Maximum Force 0.041996 0.000450 NO RMS Force 0.012710 0.000300 NO Maximum Displacement 0.617880 0.001800 NO RMS Displacement 0.107296 0.001200 NO Predicted change in Energy=-1.401128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.212070 -0.215624 -0.213473 2 8 0 1.656817 1.378227 -0.395461 3 8 0 3.008072 -0.263689 1.021032 4 6 0 -2.986939 -0.856763 0.175792 5 6 0 -1.736417 -1.438285 0.408202 6 6 0 -0.584216 -0.679315 0.169906 7 6 0 -0.694226 0.712087 -0.001243 8 6 0 -1.929072 1.261292 -0.380886 9 6 0 -3.071028 0.455108 -0.310800 10 1 0 -3.894843 -1.400116 0.432472 11 1 0 -1.662559 -2.474316 0.727884 12 1 0 -1.979684 2.266086 -0.792619 13 1 0 -4.035952 0.855273 -0.616550 14 6 0 0.440821 1.619965 0.360165 15 6 0 0.789366 -1.251268 0.247655 16 1 0 0.693959 1.468736 1.436867 17 1 0 0.202008 2.676258 0.226795 18 1 0 0.970965 -1.904208 1.111735 19 1 0 0.860357 -1.964939 -0.623082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697583 0.000000 3 O 1.469670 2.555040 0.000000 4 C 5.252836 5.185169 6.083282 0.000000 5 C 4.179944 4.482483 4.925993 1.398566 0.000000 6 C 2.860281 3.094406 3.715063 2.409274 1.400139 7 C 3.058145 2.475188 3.962852 2.783732 2.424440 8 C 4.399814 3.587825 5.354095 2.432104 2.819130 9 C 5.326395 4.817866 6.264654 1.401730 2.425508 10 H 6.254171 6.263034 7.020548 1.088764 2.158900 11 H 4.582641 5.207903 5.175674 2.162237 1.086743 12 H 4.905619 3.764328 5.879353 3.421193 3.901732 13 H 6.351935 5.721012 7.317925 2.158542 3.405641 14 C 2.614531 1.451914 3.252026 4.232932 3.754406 15 C 1.819144 2.842589 2.548740 3.797536 2.537781 16 H 2.804524 2.071887 2.920502 4.532909 3.926277 17 H 3.549249 2.046596 4.141026 4.759645 4.551908 18 H 2.479483 3.676467 2.617123 4.199778 2.835835 19 H 2.248335 3.444258 3.195315 4.082639 2.843263 6 7 8 9 10 6 C 0.000000 7 C 1.406199 0.000000 8 C 2.424452 1.403780 0.000000 9 C 2.775289 2.410612 1.399610 0.000000 10 H 3.398344 3.859204 3.407184 2.161708 0.000000 11 H 2.167070 3.409173 3.905787 3.412356 2.494848 12 H 3.398407 2.166469 1.087058 2.168598 4.313898 13 H 3.858492 3.400918 2.158549 1.088437 2.491413 14 C 2.524597 1.497728 2.508824 3.760341 5.284326 15 C 1.489933 2.473410 3.754720 4.257491 4.690216 16 H 2.802328 2.137226 3.198054 4.272810 5.504200 17 H 3.446920 2.170992 2.629241 3.991902 5.783020 18 H 2.192257 3.294932 4.545164 4.891593 4.938784 19 H 2.090083 3.157512 4.271784 4.627087 4.903585 11 12 13 14 15 11 H 0.000000 12 H 4.988377 0.000000 13 H 4.304261 2.499926 0.000000 14 C 4.617636 2.757758 4.645452 0.000000 15 C 2.781798 4.595822 5.335547 2.894498 0.000000 16 H 4.647956 3.571378 5.192776 1.116350 2.970142 17 H 5.500556 2.442791 4.689086 1.091135 3.971257 18 H 2.721730 5.451994 5.972514 3.642211 1.098154 19 H 2.906833 5.098641 5.650441 3.740898 1.128073 16 17 18 19 16 H 0.000000 17 H 1.778876 0.000000 18 H 3.399881 4.728116 0.000000 19 H 4.007643 4.764076 1.739400 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 16 0 2.126143 -0.244618 -0.458482 2 8 0 1.610198 1.366521 -0.317708 3 8 0 2.981328 -0.533421 0.701338 4 6 0 -3.063563 -0.841150 0.092314 5 6 0 -1.820837 -1.480429 0.146541 6 6 0 -0.659946 -0.714081 -0.012929 7 6 0 -0.736896 0.687104 0.077380 8 6 0 -1.972328 1.321195 -0.128133 9 6 0 -3.132842 0.538958 -0.142951 10 1 0 -3.973225 -1.403837 0.295553 11 1 0 -1.761930 -2.558700 0.268503 12 1 0 -2.013580 2.385107 -0.347417 13 1 0 -4.099545 1.007609 -0.317726 14 6 0 0.441413 1.490619 0.534698 15 6 0 0.698152 -1.318181 -0.115569 16 1 0 0.743664 1.140178 1.550608 17 1 0 0.227790 2.558097 0.608387 18 1 0 0.903361 -2.121504 0.604503 19 1 0 0.704043 -1.862066 -1.103853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3888667 0.6905239 0.5661780 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 340.8954899507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009469 -0.001179 -0.001124 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582700400275E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 16 0.013378732 0.007505644 0.012818836 2 8 -0.022578322 -0.008207004 0.005998170 3 8 0.004387378 0.001755550 -0.002812871 4 6 0.001151080 0.002695301 0.004993410 5 6 -0.001930061 -0.001910752 -0.010965229 6 6 0.015186460 0.009435484 0.022349229 7 6 -0.005461664 0.004751000 -0.006525083 8 6 -0.000937599 -0.009162458 -0.003941539 9 6 -0.001000275 0.001771596 -0.000186352 10 1 -0.000201217 -0.001518713 -0.003894235 11 1 0.000345978 -0.000095205 -0.000157498 12 1 -0.001398181 0.002212847 0.005152624 13 1 -0.000287011 0.000512115 0.001019671 14 6 0.013380379 -0.002677631 0.000654073 15 6 -0.013082534 -0.015588207 -0.030078672 16 1 -0.000361599 0.002200108 0.000551466 17 1 0.002348237 0.006643765 -0.005336110 18 1 0.001252115 0.006702215 0.007092965 19 1 -0.004191897 -0.007025655 0.003267145 ------------------------------------------------------------------- Cartesian Forces: Max 0.030078672 RMS 0.008417364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039583086 RMS 0.011017616 Search for a saddle point. Step number 40 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.01437 -0.00016 0.01204 0.01716 0.02216 Eigenvalues --- 0.02637 0.02683 0.02748 0.02983 0.03163 Eigenvalues --- 0.03742 0.04631 0.05581 0.07280 0.08794 Eigenvalues --- 0.09048 0.10917 0.11014 0.11096 0.11201 Eigenvalues --- 0.12875 0.14260 0.15101 0.15506 0.15653 Eigenvalues --- 0.16436 0.16875 0.19546 0.21957 0.24592 Eigenvalues --- 0.25770 0.27308 0.27500 0.27731 0.28206 Eigenvalues --- 0.28567 0.29128 0.29216 0.33423 0.35657 Eigenvalues --- 0.38061 0.45521 0.48040 0.51715 0.52304 Eigenvalues --- 0.53016 0.68015 0.81883 1.02940 6.44513 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 D26 1 0.44177 0.41445 0.33717 0.30985 0.21196 D28 D17 D34 D18 D31 1 0.20376 -0.16504 0.15696 -0.15504 0.14874 RFO step: Lambda0=2.266593299D-02 Lambda=-1.26370113D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15557302 RMS(Int)= 0.05648109 Iteration 2 RMS(Cart)= 0.06297364 RMS(Int)= 0.01104483 Iteration 3 RMS(Cart)= 0.01325003 RMS(Int)= 0.00071731 Iteration 4 RMS(Cart)= 0.00032205 RMS(Int)= 0.00065239 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00065239 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20797 -0.00181 0.00000 -0.03497 -0.03497 3.17299 R2 2.77727 -0.00004 0.00000 -0.00372 -0.00372 2.77355 R3 2.74372 -0.00393 0.00000 0.00000 0.00000 2.74372 R4 3.86751 -0.00696 0.00000 -0.00493 -0.00491 3.86260 R5 2.64291 -0.00273 0.00000 -0.00266 -0.00265 2.64025 R6 2.64889 -0.00521 0.00000 0.00333 0.00367 2.65256 R7 2.05747 0.00001 0.00000 0.00005 0.00005 2.05752 R8 2.64588 0.00246 0.00000 0.01222 0.01188 2.65776 R9 2.05365 0.00007 0.00000 -0.00129 -0.00129 2.05235 R10 2.65733 0.01238 0.00000 0.00271 0.00248 2.65981 R11 2.81557 -0.00969 0.00000 -0.02672 -0.02672 2.78884 R12 2.65276 0.00256 0.00000 0.00192 0.00188 2.65464 R13 2.83030 0.01524 0.00000 -0.01083 -0.01083 2.81946 R14 2.64488 -0.00396 0.00000 -0.01013 -0.00986 2.63502 R15 2.05424 0.00016 0.00000 0.00165 0.00165 2.05589 R16 2.05685 0.00016 0.00000 -0.00239 -0.00239 2.05446 R17 2.10960 0.00015 0.00000 0.00890 0.00890 2.11850 R18 2.06195 0.00817 0.00000 0.02275 0.02276 2.08470 R19 2.07521 0.00180 0.00000 -0.01822 -0.01822 2.05699 R20 2.13175 0.00166 0.00000 0.02390 0.02390 2.15565 A1 1.87330 -0.00146 0.00000 0.01251 0.01251 1.88581 A2 1.95462 0.01568 0.00000 0.01912 0.01934 1.97396 A3 2.49045 0.01858 0.00000 0.02756 0.02727 2.51772 A4 2.09494 -0.00088 0.00000 0.00401 0.00244 2.09738 A5 2.09316 0.00054 0.00000 -0.00283 -0.00243 2.09073 A6 2.09310 0.00057 0.00000 -0.00364 -0.00325 2.08985 A7 2.07389 0.00597 0.00000 0.00240 0.00028 2.07416 A8 2.10139 -0.00282 0.00000 0.00617 0.00705 2.10844 A9 2.10704 -0.00325 0.00000 -0.00745 -0.00657 2.10047 A10 2.08599 -0.00414 0.00000 -0.03272 -0.03540 2.05058 A11 2.14324 -0.02212 0.00000 -0.00801 -0.00780 2.13543 A12 2.04689 0.02722 0.00000 0.03204 0.03188 2.07877 A13 2.08157 -0.00887 0.00000 -0.00545 -0.00737 2.07419 A14 2.10730 0.03752 0.00000 0.00952 0.01025 2.11755 A15 2.08834 -0.02888 0.00000 -0.00051 0.00013 2.08848 A16 2.07011 0.00892 0.00000 0.01293 0.01155 2.08166 A17 2.10019 -0.00379 0.00000 -0.00206 -0.00138 2.09881 A18 2.10993 -0.00471 0.00000 -0.01090 -0.01019 2.09974 A19 2.10310 -0.00166 0.00000 -0.02131 -0.02246 2.08064 A20 2.08838 0.00090 0.00000 0.00657 0.00702 2.09539 A21 2.09150 0.00075 0.00000 0.01521 0.01565 2.10715 A22 1.99127 0.03150 0.00000 0.05794 0.05813 2.04940 A23 1.86449 -0.01646 0.00000 -0.01857 -0.01798 1.84651 A24 1.89913 0.00876 0.00000 -0.03320 -0.03305 1.86608 A25 1.97301 -0.01432 0.00000 -0.01773 -0.01812 1.95488 A26 1.87409 -0.00507 0.00000 0.02639 0.02630 1.90039 A27 2.00618 -0.00350 0.00000 0.05741 0.05781 2.06399 A28 1.83444 -0.00234 0.00000 -0.06411 -0.06351 1.77093 A29 1.79342 0.00160 0.00000 0.00577 0.00689 1.80031 D1 -1.46933 -0.02377 0.00000 0.28906 0.28851 -1.18082 D2 -1.42055 0.00926 0.00000 0.31981 0.32036 -1.10018 D3 -1.01274 -0.03958 0.00000 -0.02869 -0.02835 -1.04110 D4 1.08659 -0.02076 0.00000 -0.04782 -0.04765 1.03893 D5 0.02039 0.00191 0.00000 -0.04279 -0.04283 -0.02243 D6 -3.07682 0.00456 0.00000 -0.07138 -0.07141 3.13496 D7 -3.05344 -0.00196 0.00000 -0.00066 -0.00064 -3.05408 D8 0.13254 0.00069 0.00000 -0.02925 -0.02923 0.10331 D9 -0.16600 -0.00080 0.00000 -0.06818 -0.06822 -0.23422 D10 2.99795 -0.00078 0.00000 -0.09252 -0.09242 2.90553 D11 2.90783 0.00307 0.00000 -0.11028 -0.11035 2.79748 D12 -0.21140 0.00309 0.00000 -0.13462 -0.13455 -0.34595 D13 0.24749 -0.00034 0.00000 0.13594 0.13522 0.38271 D14 -3.02513 0.01066 0.00000 0.05811 0.05929 -2.96584 D15 -2.93863 -0.00299 0.00000 0.16498 0.16402 -2.77461 D16 0.07193 0.00802 0.00000 0.08716 0.08810 0.16003 D17 -0.37406 -0.00032 0.00000 -0.12068 -0.12004 -0.49410 D18 2.64988 -0.00457 0.00000 -0.08587 -0.08531 2.56457 D19 2.89142 -0.00719 0.00000 -0.04444 -0.04392 2.84750 D20 -0.36782 -0.01144 0.00000 -0.00963 -0.00920 -0.37702 D21 -0.76729 -0.01257 0.00000 0.48263 0.48369 -0.28360 D22 1.19090 -0.01376 0.00000 0.47794 0.47808 1.66898 D23 2.24602 -0.00391 0.00000 0.40194 0.40180 2.64782 D24 -2.07898 -0.00511 0.00000 0.39725 0.39619 -1.68278 D25 0.22659 0.00350 0.00000 0.01444 0.01470 0.24129 D26 -2.83335 -0.00211 0.00000 0.01546 0.01553 -2.81782 D27 -2.79865 0.00317 0.00000 -0.02068 -0.02014 -2.81879 D28 0.42459 -0.00244 0.00000 -0.01966 -0.01931 0.40528 D29 1.07168 -0.00522 0.00000 -0.12169 -0.12172 0.94996 D30 -1.00815 -0.01065 0.00000 -0.11188 -0.11151 -1.11966 D31 -3.08850 -0.00123 0.00000 -0.11137 -0.11154 3.08314 D32 -2.18801 -0.00813 0.00000 -0.08707 -0.08721 -2.27523 D33 2.01535 -0.01355 0.00000 -0.07726 -0.07700 1.93834 D34 -0.06501 -0.00413 0.00000 -0.07675 -0.07703 -0.14204 D35 0.04072 -0.00271 0.00000 0.08218 0.08219 0.12291 D36 -3.12328 -0.00274 0.00000 0.10645 0.10644 -3.01683 D37 3.10019 0.00298 0.00000 0.08160 0.08179 -3.10120 D38 -0.06381 0.00296 0.00000 0.10587 0.10604 0.04224 Item Value Threshold Converged? Maximum Force 0.039674 0.000450 NO RMS Force 0.011072 0.000300 NO Maximum Displacement 0.783884 0.001800 NO RMS Displacement 0.202949 0.001200 NO Predicted change in Energy= 8.771787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.342340 -0.178782 -0.013482 2 8 0 1.726023 1.344545 -0.358340 3 8 0 2.711513 -0.209140 1.406704 4 6 0 -2.969852 -0.838485 0.276009 5 6 0 -1.717244 -1.410570 0.512130 6 6 0 -0.564509 -0.701174 0.130046 7 6 0 -0.680858 0.693049 -0.023852 8 6 0 -1.925156 1.232996 -0.389329 9 6 0 -3.065308 0.434399 -0.307903 10 1 0 -3.868397 -1.335232 0.638401 11 1 0 -1.631272 -2.392125 0.968945 12 1 0 -1.986512 2.236876 -0.804120 13 1 0 -4.019268 0.787194 -0.691883 14 6 0 0.455544 1.606076 0.293993 15 6 0 0.778594 -1.312681 0.139920 16 1 0 0.652006 1.511842 1.393674 17 1 0 0.217683 2.658171 0.062651 18 1 0 0.919853 -2.237157 0.696922 19 1 0 0.884322 -1.645292 -0.946097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679077 0.000000 3 O 1.467699 2.549609 0.000000 4 C 5.360820 5.217209 5.826874 0.000000 5 C 4.274785 4.494937 4.675210 1.397163 0.000000 6 C 2.956900 3.109666 3.550250 2.413677 1.406424 7 C 3.146414 2.515831 3.790596 2.770381 2.405533 8 C 4.510642 3.653014 5.177277 2.413524 2.800768 9 C 5.450260 4.877270 6.060172 1.403673 2.427683 10 H 6.351030 6.282694 6.719643 1.088793 2.156173 11 H 4.653347 5.195751 4.880250 2.164661 1.086058 12 H 5.019907 3.844203 5.739528 3.404626 3.887014 13 H 6.470192 5.781891 7.120405 2.163543 3.402812 14 C 2.615388 1.451914 3.102020 4.208270 3.724076 15 C 1.937668 2.864740 2.561001 3.780771 2.525337 16 H 2.774081 2.061809 2.683937 4.459940 3.864059 17 H 3.545175 2.044001 4.030774 4.736296 4.527762 18 H 2.600971 3.819957 2.797622 4.154907 2.769778 19 H 2.268532 3.161177 3.307088 4.123001 2.991599 6 7 8 9 10 6 C 0.000000 7 C 1.407509 0.000000 8 C 2.421183 1.404775 0.000000 9 C 2.781245 2.415199 1.394394 0.000000 10 H 3.402372 3.835742 3.380565 2.161490 0.000000 11 H 2.168191 3.377460 3.882369 3.417023 2.496200 12 H 3.395128 2.167245 1.087929 2.158461 4.287460 13 H 3.850477 3.405894 2.162310 1.087173 2.509404 14 C 2.528001 1.491996 2.504765 3.759189 5.240838 15 C 1.475792 2.485915 3.751111 4.245988 4.673705 16 H 2.823845 2.111002 3.146207 4.227845 5.395397 17 H 3.449864 2.162536 2.612884 3.982524 5.742370 18 H 2.209959 3.415830 4.616923 4.901876 4.872805 19 H 2.036799 2.961108 4.060504 4.509100 5.019473 11 12 13 14 15 11 H 0.000000 12 H 4.969669 0.000000 13 H 4.309170 2.499254 0.000000 14 C 4.560260 2.750891 4.654725 0.000000 15 C 2.767659 4.597431 5.302909 2.940619 0.000000 16 H 4.542545 3.509666 5.166765 1.121060 3.092871 17 H 5.453943 2.405672 4.692721 1.103178 4.011017 18 H 2.570263 5.542296 5.955702 3.892091 1.088513 19 H 3.248594 4.830432 5.479672 3.506147 1.140719 16 17 18 19 16 H 0.000000 17 H 1.809511 0.000000 18 H 3.822590 4.985938 0.000000 19 H 3.936495 4.470097 1.746733 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 16 0 2.245486 -0.229451 -0.392022 2 8 0 1.664048 1.344909 -0.340840 3 8 0 2.716842 -0.584044 0.951938 4 6 0 -3.052252 -0.826432 0.170100 5 6 0 -1.808409 -1.462760 0.172484 6 6 0 -0.660711 -0.710080 -0.134583 7 6 0 -0.734768 0.685394 0.033495 8 6 0 -1.981084 1.319133 -0.102389 9 6 0 -3.141795 0.546444 -0.108276 10 1 0 -3.939969 -1.372779 0.484637 11 1 0 -1.726557 -2.523141 0.392516 12 1 0 -2.034458 2.391367 -0.278616 13 1 0 -4.107283 0.995894 -0.326847 14 6 0 0.455985 1.480460 0.453053 15 6 0 0.655143 -1.336154 -0.368081 16 1 0 0.729177 1.138828 1.485249 17 1 0 0.242069 2.562364 0.479963 18 1 0 0.801651 -2.364449 -0.042493 19 1 0 0.667811 -1.419825 -1.505657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3358419 0.6900742 0.5710188 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 341.0379782089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.007941 0.006505 0.003429 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.420332636521E-01 A.U. after 18 cycles NFock= 17 Conv=0.97D-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 16 -0.025275461 -0.017701602 0.033037132 2 8 -0.021416728 -0.006473900 -0.001385086 3 8 0.013086177 0.004806213 -0.002912485 4 6 0.000848132 0.001086336 0.007802661 5 6 -0.003477428 -0.001876688 -0.012069852 6 6 0.010059016 0.011595298 0.038930590 7 6 -0.001692815 -0.001724174 -0.015996694 8 6 0.000002771 -0.003882845 -0.006124290 9 6 -0.000881478 -0.001392504 -0.000415981 10 1 -0.000737906 -0.002654114 -0.005297777 11 1 -0.000034972 -0.001293419 -0.002363865 12 1 -0.000606022 0.001993994 0.004619957 13 1 -0.000700728 0.001702761 0.003368696 14 6 0.011447427 0.005496429 0.006182912 15 6 0.015694416 0.005665884 -0.060931908 16 1 -0.000376851 0.004508987 0.000242959 17 1 0.004907806 0.001560024 -0.003198751 18 1 0.003050484 0.008556233 0.011703810 19 1 -0.003895838 -0.009972912 0.004807973 ------------------------------------------------------------------- Cartesian Forces: Max 0.060931908 RMS 0.013065263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070270851 RMS 0.018468350 Search for a saddle point. Step number 41 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.01340 0.00585 0.01205 0.01718 0.02217 Eigenvalues --- 0.02636 0.02693 0.02763 0.03033 0.03185 Eigenvalues --- 0.03814 0.04624 0.05650 0.07275 0.08791 Eigenvalues --- 0.09040 0.10902 0.11010 0.11095 0.11287 Eigenvalues --- 0.12862 0.14285 0.15008 0.15438 0.15628 Eigenvalues --- 0.16294 0.16823 0.19496 0.21917 0.24734 Eigenvalues --- 0.25776 0.27300 0.27493 0.27721 0.28234 Eigenvalues --- 0.28560 0.29126 0.29200 0.33374 0.35767 Eigenvalues --- 0.38068 0.45482 0.48031 0.51484 0.52178 Eigenvalues --- 0.52917 0.68013 0.81714 1.02477 6.42763 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D28 D24 1 0.42756 0.36092 0.32706 0.26336 0.26041 D26 D18 D31 D38 D17 1 0.24515 -0.18635 0.17250 -0.17214 -0.16826 RFO step: Lambda0=1.371063880D-02 Lambda=-1.77557266D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14157516 RMS(Int)= 0.01395003 Iteration 2 RMS(Cart)= 0.01667375 RMS(Int)= 0.00099174 Iteration 3 RMS(Cart)= 0.00040789 RMS(Int)= 0.00091717 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00091717 Iteration 1 RMS(Cart)= 0.00014731 RMS(Int)= 0.00002968 Iteration 2 RMS(Cart)= 0.00002312 RMS(Int)= 0.00003158 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00003220 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17299 0.01341 0.00000 0.09244 0.09244 3.26544 R2 2.77355 0.00037 0.00000 0.00307 0.00307 2.77661 R3 2.74372 -0.05552 0.00000 0.00000 0.00000 2.74372 R4 3.86260 0.01206 0.00000 0.00349 0.00258 3.86518 R5 2.64025 0.00298 0.00000 0.00245 0.00289 2.64315 R6 2.65256 0.00767 0.00000 0.00604 0.00597 2.65852 R7 2.05752 0.00006 0.00000 -0.00040 -0.00040 2.05712 R8 2.65776 -0.00184 0.00000 -0.00831 -0.00783 2.64993 R9 2.05235 0.00017 0.00000 -0.00248 -0.00248 2.04987 R10 2.65981 -0.01651 0.00000 0.00536 0.00500 2.66480 R11 2.78884 0.01146 0.00000 0.03420 0.03420 2.82304 R12 2.65464 -0.00386 0.00000 0.00413 0.00390 2.65854 R13 2.81946 -0.01139 0.00000 0.01608 0.01608 2.83555 R14 2.63502 0.00351 0.00000 0.00574 0.00548 2.64051 R15 2.05589 0.00011 0.00000 -0.00564 -0.00564 2.05025 R16 2.05446 -0.00002 0.00000 0.00000 0.00000 2.05446 R17 2.11850 -0.00021 0.00000 0.00345 0.00345 2.12195 R18 2.08470 0.00072 0.00000 -0.02535 -0.02475 2.05995 R19 2.05699 -0.00088 0.00000 0.00061 0.00061 2.05761 R20 2.15565 -0.00203 0.00000 0.02357 0.02357 2.17922 A1 1.88581 -0.00079 0.00000 -0.05038 -0.05038 1.83543 A2 1.97396 -0.03547 0.00000 -0.09861 -0.09882 1.87514 A3 2.51772 -0.04675 0.00000 -0.10808 -0.10797 2.40975 A4 2.09738 0.00130 0.00000 0.00466 0.00420 2.10157 A5 2.09073 -0.00054 0.00000 -0.00200 -0.00186 2.08887 A6 2.08985 -0.00031 0.00000 -0.00429 -0.00415 2.08570 A7 2.07416 -0.00650 0.00000 -0.02119 -0.02159 2.05258 A8 2.10844 0.00321 0.00000 0.01190 0.01138 2.11982 A9 2.10047 0.00324 0.00000 0.00846 0.00781 2.10828 A10 2.05058 0.00248 0.00000 0.00177 -0.00017 2.05041 A11 2.13543 0.02806 0.00000 0.04298 0.04219 2.17762 A12 2.07877 -0.02753 0.00000 -0.05714 -0.05645 2.02232 A13 2.07419 0.01194 0.00000 -0.00355 -0.00621 2.06798 A14 2.11755 -0.04393 0.00000 0.01185 0.01226 2.12981 A15 2.08848 0.03221 0.00000 -0.01233 -0.01144 2.07704 A16 2.08166 -0.01087 0.00000 -0.03254 -0.03422 2.04744 A17 2.09881 0.00540 0.00000 0.00743 0.00800 2.10681 A18 2.09974 0.00593 0.00000 0.02242 0.02277 2.12252 A19 2.08064 0.00092 0.00000 0.01434 0.01306 2.09370 A20 2.09539 -0.00022 0.00000 -0.00958 -0.00911 2.08628 A21 2.10715 -0.00070 0.00000 -0.00471 -0.00424 2.10291 A22 2.04940 -0.07027 0.00000 0.03863 0.03753 2.08693 A23 1.84651 -0.00678 0.00000 0.02450 0.02501 1.87152 A24 1.86608 0.02541 0.00000 -0.03830 -0.03858 1.82750 A25 1.95488 0.02430 0.00000 0.01783 0.01597 1.97086 A26 1.90039 -0.01475 0.00000 -0.06614 -0.06617 1.83422 A27 2.06399 -0.00063 0.00000 -0.01034 -0.01085 2.05314 A28 1.77093 0.00225 0.00000 -0.06492 -0.06595 1.70498 A29 1.80031 0.00001 0.00000 -0.05396 -0.05602 1.74429 D1 -1.18082 -0.03270 0.00000 -0.16957 -0.17108 -1.35190 D2 -1.10018 -0.00484 0.00000 -0.19091 -0.18940 -1.28958 D3 -1.04110 -0.02155 0.00000 0.07280 0.07324 -0.96786 D4 1.03893 -0.03719 0.00000 0.06581 0.06650 1.10544 D5 -0.02243 0.00256 0.00000 0.04800 0.04786 0.02542 D6 3.13496 0.00621 0.00000 0.10851 0.10750 -3.04073 D7 -3.05408 -0.00212 0.00000 0.06527 0.06570 -2.98837 D8 0.10331 0.00153 0.00000 0.12578 0.12534 0.22866 D9 -0.23422 0.00013 0.00000 -0.02238 -0.02160 -0.25582 D10 2.90553 0.00067 0.00000 0.00582 0.00611 2.91165 D11 2.79748 0.00480 0.00000 -0.03950 -0.03927 2.75821 D12 -0.34595 0.00534 0.00000 -0.01130 -0.01156 -0.35751 D13 0.38271 -0.00153 0.00000 0.01862 0.01778 0.40049 D14 -2.96584 0.01177 0.00000 -0.05721 -0.05981 -3.02565 D15 -2.77461 -0.00516 0.00000 -0.04158 -0.04141 -2.81602 D16 0.16003 0.00814 0.00000 -0.11740 -0.11899 0.04103 D17 -0.49410 -0.00610 0.00000 -0.12015 -0.12046 -0.61456 D18 2.56457 -0.00149 0.00000 -0.17707 -0.17747 2.38710 D19 2.84750 -0.02565 0.00000 -0.05891 -0.06129 2.78620 D20 -0.37702 -0.02104 0.00000 -0.11584 -0.11830 -0.49532 D21 -0.28360 -0.02192 0.00000 0.31533 0.31455 0.03095 D22 1.66898 -0.02070 0.00000 0.20236 0.20336 1.87233 D23 2.64782 -0.00486 0.00000 0.24528 0.24428 2.89210 D24 -1.68278 -0.00363 0.00000 0.13231 0.13308 -1.54970 D25 0.24129 0.00595 0.00000 0.14173 0.14051 0.38180 D26 -2.81782 -0.00069 0.00000 0.17799 0.17758 -2.64025 D27 -2.81879 0.00510 0.00000 0.19652 0.19462 -2.62418 D28 0.40528 -0.00154 0.00000 0.23278 0.23168 0.63696 D29 0.94996 -0.04668 0.00000 0.01627 0.01580 0.96575 D30 -1.11966 -0.01294 0.00000 -0.01068 -0.01021 -1.12987 D31 3.08314 -0.02496 0.00000 0.08414 0.08427 -3.11577 D32 -2.27523 -0.04302 0.00000 -0.04069 -0.04125 -2.31647 D33 1.93834 -0.00928 0.00000 -0.06764 -0.06726 1.87109 D34 -0.14204 -0.02129 0.00000 0.02718 0.02723 -0.11482 D35 0.12291 -0.00317 0.00000 -0.07494 -0.07477 0.04814 D36 -3.01683 -0.00371 0.00000 -0.10333 -0.10274 -3.11957 D37 -3.10120 0.00345 0.00000 -0.11195 -0.11293 3.06905 D38 0.04224 0.00291 0.00000 -0.14034 -0.14091 -0.09867 Item Value Threshold Converged? Maximum Force 0.061072 0.000450 NO RMS Force 0.017394 0.000300 NO Maximum Displacement 0.556723 0.001800 NO RMS Displacement 0.148066 0.001200 NO Predicted change in Energy=-1.179360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.245414 -0.231849 0.159732 2 8 0 1.779532 1.386239 -0.228480 3 8 0 2.614170 -0.194965 1.581549 4 6 0 -2.939710 -0.792372 0.393159 5 6 0 -1.694304 -1.405104 0.565983 6 6 0 -0.566517 -0.736252 0.068866 7 6 0 -0.663254 0.659375 -0.108322 8 6 0 -1.894965 1.199595 -0.520938 9 6 0 -3.041085 0.435798 -0.285438 10 1 0 -3.817112 -1.205775 0.887393 11 1 0 -1.605660 -2.393733 1.003505 12 1 0 -1.931860 2.117150 -1.098725 13 1 0 -4.017504 0.794419 -0.601576 14 6 0 0.441174 1.591308 0.295735 15 6 0 0.815361 -1.302976 0.038280 16 1 0 0.502762 1.493100 1.412623 17 1 0 0.199776 2.638984 0.115803 18 1 0 0.952499 -2.319635 0.403200 19 1 0 0.880782 -1.488797 -1.097960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.727994 0.000000 3 O 1.469321 2.544215 0.000000 4 C 5.220554 5.234886 5.710932 0.000000 5 C 4.130731 4.526622 4.588982 1.398694 0.000000 6 C 2.858257 3.177629 3.563421 2.395905 1.402281 7 C 3.053929 2.551465 3.785112 2.746144 2.404127 8 C 4.433406 3.690840 5.166967 2.427962 2.829509 9 C 5.347055 4.913749 5.988774 1.406831 2.434678 10 H 6.183223 6.267865 6.547135 1.088579 2.156236 11 H 4.496273 5.221638 4.793296 2.171766 1.084745 12 H 4.954909 3.881493 5.761608 3.421520 3.903071 13 H 6.391944 5.839099 7.051526 2.160797 3.405635 14 C 2.568595 1.451915 3.092895 4.137850 3.689416 15 C 1.790841 2.869262 2.616310 3.806208 2.566577 16 H 2.753547 2.082013 2.708531 4.255973 3.734098 17 H 3.525372 2.045368 4.001122 4.659131 4.488301 18 H 2.467743 3.849221 2.943447 4.181139 2.805072 19 H 2.241412 3.135216 3.443603 4.159880 3.067046 6 7 8 9 10 6 C 0.000000 7 C 1.410152 0.000000 8 C 2.420775 1.406841 0.000000 9 C 2.760928 2.394877 1.397296 0.000000 10 H 3.384791 3.796980 3.385831 2.161600 0.000000 11 H 2.168090 3.383159 3.914031 3.424626 2.513015 12 H 3.371845 2.171489 1.084946 2.172272 4.305889 13 H 3.834287 3.393012 2.162369 1.087173 2.501592 14 C 2.546458 1.500508 2.505582 3.714714 5.129010 15 C 1.493887 2.461426 3.731147 4.242677 4.710653 16 H 2.814081 2.089968 3.094172 4.069417 5.120655 17 H 3.461449 2.171152 2.620157 3.939316 5.613637 18 H 2.219524 3.427363 4.620288 4.900545 4.921820 19 H 2.005612 2.824548 3.907068 4.443568 5.108026 11 12 13 14 15 11 H 0.000000 12 H 4.987369 0.000000 13 H 4.307852 2.519264 0.000000 14 C 4.535530 2.802199 4.617360 0.000000 15 C 2.825377 4.531806 5.307077 2.929707 0.000000 16 H 4.440754 3.552983 4.997796 1.122888 3.131226 17 H 5.419950 2.508238 4.658595 1.090079 3.990489 18 H 2.628695 5.500942 5.950448 3.945691 1.088838 19 H 3.378973 4.573162 5.427032 3.409206 1.153191 16 17 18 19 16 H 0.000000 17 H 1.756870 0.000000 18 H 3.969653 5.023653 0.000000 19 H 3.916329 4.356095 1.717241 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 16 0 2.164132 -0.271252 -0.328562 2 8 0 1.715400 1.396385 -0.268641 3 8 0 2.674957 -0.580255 1.014002 4 6 0 -2.986963 -0.829940 0.310397 5 6 0 -1.751459 -1.476198 0.199826 6 6 0 -0.657837 -0.716490 -0.239749 7 6 0 -0.725649 0.681527 -0.068057 8 6 0 -1.974039 1.314947 -0.207717 9 6 0 -3.115331 0.526130 -0.041408 10 1 0 -3.823441 -1.343012 0.781636 11 1 0 -1.652056 -2.541698 0.377307 12 1 0 -2.038435 2.344770 -0.543012 13 1 0 -4.106174 0.958044 -0.158134 14 6 0 0.444038 1.480104 0.427554 15 6 0 0.694450 -1.270276 -0.550139 16 1 0 0.614298 1.115749 1.475950 17 1 0 0.220586 2.542206 0.528952 18 1 0 0.833848 -2.345915 -0.454548 19 1 0 0.639139 -1.177973 -1.698299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2892206 0.7076613 0.5862272 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 341.6941152941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003424 0.000077 -0.001204 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337629519373E-01 A.U. after 18 cycles NFock= 17 Conv=0.90D-08 -V/T= 0.9990 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 16 0.027090941 0.007661379 0.017345356 2 8 -0.034294517 -0.021851044 0.004955915 3 8 0.000068667 0.000377449 -0.002535014 4 6 0.000338976 0.004054959 0.008363052 5 6 -0.004115663 -0.002964171 -0.019048699 6 6 0.019962298 0.013843718 0.046113325 7 6 0.001017975 0.003871647 -0.018495559 8 6 -0.001578694 -0.012736920 -0.003303210 9 6 -0.001246977 -0.000781056 0.000189388 10 1 -0.001814399 -0.003823693 -0.005978453 11 1 -0.000219542 -0.000386165 0.000185384 12 1 -0.001268615 0.004977539 0.007446478 13 1 -0.000391901 0.001317032 0.001527556 14 6 0.010727553 0.004396097 0.006013548 15 6 -0.020947334 -0.001500934 -0.054320540 16 1 0.002725302 0.002560631 0.000871627 17 1 0.002278565 0.007300265 -0.007564235 18 1 0.000081746 0.001607266 0.015172314 19 1 0.001585620 -0.007923999 0.003061766 ------------------------------------------------------------------- Cartesian Forces: Max 0.054320540 RMS 0.013666444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044933798 RMS 0.011713407 Search for a saddle point. Step number 42 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00654 0.01067 0.01161 0.01356 0.02180 Eigenvalues --- 0.02621 0.02679 0.02821 0.02889 0.03090 Eigenvalues --- 0.03962 0.04617 0.05709 0.07354 0.08811 Eigenvalues --- 0.09143 0.10858 0.10990 0.11077 0.11510 Eigenvalues --- 0.13324 0.14465 0.15038 0.15401 0.15963 Eigenvalues --- 0.16251 0.16616 0.19402 0.21813 0.24273 Eigenvalues --- 0.25742 0.27269 0.27476 0.27700 0.28314 Eigenvalues --- 0.28668 0.29098 0.29176 0.33324 0.35863 Eigenvalues --- 0.38040 0.45492 0.47981 0.51300 0.51947 Eigenvalues --- 0.52956 0.67997 0.81249 1.03679 6.40185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D23 D22 D24 D33 1 0.46464 0.39961 0.38709 0.32207 -0.20052 D34 D27 D30 D18 D28 1 -0.17270 0.16873 -0.16078 -0.15972 0.15457 RFO step: Lambda0=1.710446019D-03 Lambda=-2.99483180D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14347261 RMS(Int)= 0.02028843 Iteration 2 RMS(Cart)= 0.03349781 RMS(Int)= 0.00142946 Iteration 3 RMS(Cart)= 0.00077078 RMS(Int)= 0.00121090 Iteration 4 RMS(Cart)= 0.00000334 RMS(Int)= 0.00121090 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121090 Iteration 1 RMS(Cart)= 0.00047386 RMS(Int)= 0.00009516 Iteration 2 RMS(Cart)= 0.00007288 RMS(Int)= 0.00010117 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00010308 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00010339 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26544 0.00312 0.00000 0.00214 0.00214 3.26758 R2 2.77661 -0.00243 0.00000 -0.02538 -0.02538 2.75124 R3 2.74372 -0.00549 0.00000 0.00000 0.00000 2.74372 R4 3.86518 -0.00239 0.00000 -0.07782 -0.08110 3.78408 R5 2.64315 -0.00181 0.00000 0.00158 0.00147 2.64461 R6 2.65852 -0.00355 0.00000 -0.00183 -0.00197 2.65656 R7 2.05712 0.00020 0.00000 -0.00002 -0.00002 2.05710 R8 2.64993 0.00124 0.00000 0.00452 0.00453 2.65446 R9 2.04987 0.00041 0.00000 0.00265 0.00265 2.05252 R10 2.66480 0.00173 0.00000 0.00879 0.00880 2.67361 R11 2.82304 -0.01413 0.00000 -0.01783 -0.01783 2.80521 R12 2.65854 0.00130 0.00000 -0.00402 -0.00384 2.65470 R13 2.83555 0.01174 0.00000 0.01277 0.01277 2.84832 R14 2.64051 -0.00078 0.00000 -0.00491 -0.00487 2.63564 R15 2.05025 0.00029 0.00000 0.00212 0.00212 2.05237 R16 2.05446 0.00034 0.00000 0.00136 0.00136 2.05582 R17 2.12195 0.00079 0.00000 -0.01093 -0.01093 2.11102 R18 2.05995 0.00388 0.00000 0.01742 0.01986 2.07982 R19 2.05761 0.00359 0.00000 0.03628 0.03628 2.09388 R20 2.17922 -0.00165 0.00000 -0.00705 -0.00705 2.17217 A1 1.83543 -0.00078 0.00000 0.01806 0.01806 1.85349 A2 1.87514 0.03033 0.00000 0.11529 0.11601 1.99114 A3 2.40975 0.02927 0.00000 0.14859 0.14784 2.55759 A4 2.10157 -0.00317 0.00000 -0.00275 -0.00319 2.09839 A5 2.08887 0.00178 0.00000 0.00078 0.00085 2.08972 A6 2.08570 0.00200 0.00000 0.00489 0.00495 2.09066 A7 2.05258 0.00402 0.00000 0.01641 0.01596 2.06854 A8 2.11982 -0.00269 0.00000 -0.01026 -0.01039 2.10944 A9 2.10828 -0.00153 0.00000 -0.00894 -0.00911 2.09917 A10 2.05041 0.00077 0.00000 -0.00921 -0.00952 2.04088 A11 2.17762 -0.00558 0.00000 -0.02337 -0.02351 2.15412 A12 2.02232 0.00838 0.00000 0.03887 0.03902 2.06134 A13 2.06798 -0.00774 0.00000 -0.00501 -0.00517 2.06281 A14 2.12981 0.02876 0.00000 0.02738 0.02691 2.15672 A15 2.07704 -0.02136 0.00000 -0.02762 -0.02780 2.04925 A16 2.04744 0.00606 0.00000 0.01085 0.00939 2.05683 A17 2.10681 -0.00238 0.00000 0.00095 -0.00082 2.10600 A18 2.12252 -0.00287 0.00000 -0.00047 -0.00225 2.12027 A19 2.09370 -0.00030 0.00000 -0.00372 -0.00389 2.08981 A20 2.08628 0.00046 0.00000 0.00409 0.00411 2.09039 A21 2.10291 -0.00015 0.00000 0.00003 0.00005 2.10296 A22 2.08693 0.02918 0.00000 0.00953 0.00629 2.09322 A23 1.87152 -0.02272 0.00000 0.02513 0.02125 1.89276 A24 1.82750 0.01324 0.00000 0.08841 0.08731 1.91480 A25 1.97086 -0.01851 0.00000 -0.05643 -0.05606 1.91480 A26 1.83422 -0.00535 0.00000 0.00770 0.00687 1.84109 A27 2.05314 -0.00569 0.00000 -0.09980 -0.09973 1.95341 A28 1.70498 0.01047 0.00000 0.03217 0.03229 1.73726 A29 1.74429 0.00058 0.00000 -0.01935 -0.01905 1.72524 D1 -1.35190 -0.01848 0.00000 0.03186 0.03649 -1.31541 D2 -1.28958 0.01639 0.00000 -0.02534 -0.02997 -1.31955 D3 -0.96786 -0.04493 0.00000 -0.04279 -0.04482 -1.01267 D4 1.10544 -0.02650 0.00000 0.10157 0.09909 1.20453 D5 0.02542 0.00313 0.00000 0.03043 0.03045 0.05588 D6 -3.04073 0.00634 0.00000 0.07267 0.07251 -2.96822 D7 -2.98837 -0.00261 0.00000 0.00371 0.00378 -2.98459 D8 0.22866 0.00060 0.00000 0.04595 0.04584 0.27449 D9 -0.25582 -0.00003 0.00000 0.03312 0.03318 -0.22264 D10 2.91165 -0.00049 0.00000 0.01539 0.01526 2.92691 D11 2.75821 0.00569 0.00000 0.05950 0.05957 2.81778 D12 -0.35751 0.00522 0.00000 0.04176 0.04165 -0.31586 D13 0.40049 -0.00146 0.00000 -0.04921 -0.04924 0.35125 D14 -3.02565 0.01507 0.00000 -0.01619 -0.01672 -3.04237 D15 -2.81602 -0.00471 0.00000 -0.09122 -0.09111 -2.90713 D16 0.04103 0.01182 0.00000 -0.05821 -0.05859 -0.01756 D17 -0.61456 0.00108 0.00000 0.00710 0.00723 -0.60733 D18 2.38710 -0.00357 0.00000 -0.03894 -0.03939 2.34771 D19 2.78620 -0.01180 0.00000 -0.01353 -0.01374 2.77246 D20 -0.49532 -0.01645 0.00000 -0.05957 -0.06036 -0.55568 D21 0.03095 -0.02063 0.00000 0.10340 0.10355 0.13450 D22 1.87233 -0.01551 0.00000 0.07108 0.07097 1.94330 D23 2.89210 -0.00540 0.00000 0.12910 0.12921 3.02131 D24 -1.54970 -0.00028 0.00000 0.09678 0.09662 -1.45308 D25 0.38180 0.00304 0.00000 0.06174 0.06178 0.44358 D26 -2.64025 -0.00426 0.00000 -0.04344 -0.04332 -2.68357 D27 -2.62418 0.00347 0.00000 0.10192 0.10113 -2.52304 D28 0.63696 -0.00383 0.00000 -0.00326 -0.00397 0.63300 D29 0.96575 -0.01373 0.00000 -0.12708 -0.12790 0.83785 D30 -1.12987 -0.01305 0.00000 -0.23747 -0.23927 -1.36914 D31 -3.11577 -0.00561 0.00000 -0.27098 -0.26825 2.89916 D32 -2.31647 -0.01732 0.00000 -0.17158 -0.17247 -2.48895 D33 1.87109 -0.01664 0.00000 -0.28197 -0.28384 1.58724 D34 -0.11482 -0.00920 0.00000 -0.31547 -0.31282 -0.42764 D35 0.04814 -0.00361 0.00000 -0.07775 -0.07792 -0.02978 D36 -3.11957 -0.00313 0.00000 -0.05979 -0.05981 3.10380 D37 3.06905 0.00380 0.00000 0.02855 0.02820 3.09725 D38 -0.09867 0.00428 0.00000 0.04651 0.04631 -0.05236 Item Value Threshold Converged? Maximum Force 0.045077 0.000450 NO RMS Force 0.011764 0.000300 NO Maximum Displacement 0.566238 0.001800 NO RMS Displacement 0.166179 0.001200 NO Predicted change in Energy=-1.876060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.423877 -0.181822 0.446463 2 8 0 1.810526 1.335636 -0.111220 3 8 0 2.674331 -0.019650 1.871453 4 6 0 -2.926569 -0.788957 0.450210 5 6 0 -1.685131 -1.430591 0.525418 6 6 0 -0.558038 -0.773706 0.004564 7 6 0 -0.651574 0.628673 -0.157525 8 6 0 -1.893534 1.172910 -0.524719 9 6 0 -3.042681 0.454381 -0.195445 10 1 0 -3.783668 -1.208349 0.974115 11 1 0 -1.608142 -2.455789 0.875781 12 1 0 -1.948420 2.116466 -1.059728 13 1 0 -4.028108 0.852408 -0.427865 14 6 0 0.430689 1.590214 0.262001 15 6 0 0.784940 -1.399918 -0.084133 16 1 0 0.386754 1.748127 1.367014 17 1 0 0.242273 2.578661 -0.183838 18 1 0 0.757635 -2.476213 0.177753 19 1 0 0.874340 -1.497972 -1.225910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.729129 0.000000 3 O 1.455893 2.552243 0.000000 4 C 5.384783 5.221988 5.829395 0.000000 5 C 4.295300 4.502992 4.775717 1.399470 0.000000 6 C 3.072038 3.173771 3.808160 2.410139 1.404680 7 C 3.237299 2.562007 3.949521 2.748566 2.403169 8 C 4.628015 3.730619 5.294264 2.422101 2.815038 9 C 5.540763 4.933288 6.097623 1.405789 2.432222 10 H 6.313936 6.240578 6.627516 1.088571 2.157446 11 H 4.648915 5.199650 5.026500 2.167415 1.086146 12 H 5.164080 3.954623 5.875767 3.417334 3.894049 13 H 6.592586 5.867148 7.139330 2.162980 3.407399 14 C 2.673375 1.451914 3.196236 4.119108 3.697478 15 C 2.109835 2.921611 3.049468 3.799223 2.544356 16 H 2.953301 2.093431 2.934706 4.272638 3.886546 17 H 3.574485 2.002450 4.109787 4.667379 4.504668 18 H 2.848298 3.965133 3.546414 4.061332 2.679796 19 H 2.632517 3.185642 3.875443 4.214141 3.102029 6 7 8 9 10 6 C 0.000000 7 C 1.414811 0.000000 8 C 2.419299 1.404809 0.000000 9 C 2.778787 2.397751 1.394721 0.000000 10 H 3.396120 3.803324 3.389618 2.163702 0.000000 11 H 2.165904 3.390671 3.900039 3.416800 2.509719 12 H 3.379198 2.170094 1.086068 2.169543 4.308021 13 H 3.856505 3.394720 2.160674 1.087892 2.504400 14 C 2.575261 1.507267 2.488992 3.682889 5.108802 15 C 1.484452 2.486794 3.740025 4.254586 4.693481 16 H 3.018037 2.157666 3.018152 3.984481 5.127138 17 H 3.451718 2.145252 2.579536 3.911985 5.647167 18 H 2.158592 3.426165 4.564895 4.813529 4.781746 19 H 2.022457 2.827098 3.909783 4.496287 5.159557 11 12 13 14 15 11 H 0.000000 12 H 4.976696 0.000000 13 H 4.301150 2.514398 0.000000 14 C 4.572056 2.772015 4.571777 0.000000 15 C 2.786241 4.559386 5.325088 3.030873 0.000000 16 H 4.679084 3.387889 4.849218 1.117104 3.489208 17 H 5.467405 2.404151 4.612554 1.100591 4.016656 18 H 2.466690 5.472367 5.860872 4.080419 1.108035 19 H 3.390757 4.589091 5.495012 3.456530 1.149461 16 17 18 19 16 H 0.000000 17 H 1.765164 0.000000 18 H 4.404197 5.093928 0.000000 19 H 4.183080 4.254922 1.714890 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 16 0 2.318765 -0.296038 -0.215926 2 8 0 1.704323 1.315220 -0.343175 3 8 0 2.773770 -0.449804 1.158464 4 6 0 -3.000655 -0.808720 0.444999 5 6 0 -1.792038 -1.470104 0.199373 6 6 0 -0.719860 -0.733192 -0.330268 7 6 0 -0.770062 0.672291 -0.176031 8 6 0 -2.024647 1.301775 -0.233079 9 6 0 -3.148355 0.546467 0.101638 10 1 0 -3.794358 -1.318530 0.988243 11 1 0 -1.714315 -2.547865 0.309386 12 1 0 -2.110181 2.339451 -0.542040 13 1 0 -4.137105 1.000188 0.106150 14 6 0 0.403742 1.503835 0.274051 15 6 0 0.566921 -1.345594 -0.745907 16 1 0 0.522529 1.419586 1.381622 17 1 0 0.200725 2.568060 0.080371 18 1 0 0.526719 -2.452520 -0.716886 19 1 0 0.490722 -1.195643 -1.882996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2140598 0.6651132 0.5627858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8069811134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.018901 -0.002805 0.000176 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171249346459E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-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 16 -0.043572157 -0.019211907 -0.018393761 2 8 -0.021121580 -0.023519084 0.006671325 3 8 -0.009946308 -0.008532396 -0.005329065 4 6 0.000611658 0.003770825 0.006527616 5 6 -0.005133483 -0.003394830 -0.020208592 6 6 0.022176728 0.017105520 0.042601267 7 6 0.007061896 -0.001088054 -0.006136955 8 6 -0.001352151 -0.003578266 0.002694229 9 6 -0.003209717 -0.005103351 -0.001839611 10 1 -0.001666426 -0.002874002 -0.005292180 11 1 -0.000065700 0.000845893 0.002289520 12 1 -0.000910466 0.003019538 0.005382575 13 1 0.000265883 0.000726600 0.001329977 14 6 0.011156130 0.004445930 -0.008588905 15 6 0.013354011 0.017104760 -0.025809993 16 1 0.001129239 -0.004890833 -0.001943446 17 1 0.003425038 0.006209013 -0.004244252 18 1 0.013233486 0.014365467 0.013624138 19 1 0.014563919 0.004599174 0.016666115 ------------------------------------------------------------------- Cartesian Forces: Max 0.043572157 RMS 0.013058363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.228588027 RMS 0.048181407 Search for a saddle point. Step number 43 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10291 0.00284 0.01087 0.01227 0.02198 Eigenvalues --- 0.02640 0.02693 0.02837 0.03091 0.03095 Eigenvalues --- 0.03913 0.04730 0.05812 0.07425 0.08822 Eigenvalues --- 0.09119 0.10906 0.11022 0.11069 0.11577 Eigenvalues --- 0.13046 0.14383 0.14996 0.15487 0.15820 Eigenvalues --- 0.16350 0.17096 0.19591 0.21915 0.24585 Eigenvalues --- 0.25839 0.27298 0.27476 0.27700 0.28382 Eigenvalues --- 0.28697 0.29120 0.29234 0.33109 0.35677 Eigenvalues --- 0.37954 0.45583 0.47834 0.51324 0.51949 Eigenvalues --- 0.52983 0.67991 0.85995 1.19483 6.58198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D30 D4 1 0.43161 0.35432 0.33421 0.25692 -0.24415 D22 D32 A3 D1 D16 1 -0.17567 0.17343 -0.16975 -0.16839 0.15740 RFO step: Lambda0=3.173619496D-02 Lambda=-7.56379339D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14454161 RMS(Int)= 0.00945883 Iteration 2 RMS(Cart)= 0.01096412 RMS(Int)= 0.00065223 Iteration 3 RMS(Cart)= 0.00006783 RMS(Int)= 0.00065037 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00065037 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26758 -0.00229 0.00000 -0.01241 -0.01241 3.25517 R2 2.75124 -0.00788 0.00000 0.00763 0.00763 2.75887 R3 2.74372 -0.09330 0.00000 0.00000 0.00000 2.74372 R4 3.78408 0.02900 0.00000 0.06044 0.06008 3.84416 R5 2.64461 0.01108 0.00000 -0.00169 -0.00159 2.64303 R6 2.65656 0.01492 0.00000 -0.00116 -0.00113 2.65542 R7 2.05710 -0.00013 0.00000 0.00025 0.00025 2.05735 R8 2.65446 -0.00616 0.00000 -0.00211 -0.00203 2.65243 R9 2.05252 -0.00006 0.00000 -0.00035 -0.00035 2.05217 R10 2.67361 -0.06011 0.00000 -0.00902 -0.00903 2.66457 R11 2.80521 0.02175 0.00000 -0.00087 -0.00087 2.80434 R12 2.65470 -0.00812 0.00000 0.00230 0.00219 2.65690 R13 2.84832 -0.08020 0.00000 -0.01025 -0.01025 2.83807 R14 2.63564 0.01092 0.00000 0.00428 0.00420 2.63984 R15 2.05237 0.00002 0.00000 -0.00049 -0.00049 2.05188 R16 2.05582 -0.00026 0.00000 -0.00009 -0.00009 2.05573 R17 2.11102 -0.00266 0.00000 0.00703 0.00703 2.11805 R18 2.07982 0.00108 0.00000 -0.01192 -0.01144 2.06838 R19 2.09388 -0.01106 0.00000 -0.01221 -0.01221 2.08167 R20 2.17217 -0.01581 0.00000 -0.00930 -0.00930 2.16287 A1 1.85349 0.01272 0.00000 -0.00196 -0.00196 1.85153 A2 1.99114 -0.06468 0.00000 -0.02072 -0.01969 1.97145 A3 2.55759 -0.07979 0.00000 -0.04085 -0.04171 2.51588 A4 2.09839 0.00610 0.00000 -0.00053 -0.00065 2.09773 A5 2.08972 -0.00310 0.00000 0.00097 0.00103 2.09075 A6 2.09066 -0.00373 0.00000 -0.00054 -0.00047 2.09018 A7 2.06854 -0.01557 0.00000 -0.00205 -0.00229 2.06625 A8 2.10944 0.00924 0.00000 0.00152 0.00138 2.11082 A9 2.09917 0.00717 0.00000 0.00405 0.00392 2.10309 A10 2.04088 0.00792 0.00000 0.00821 0.00793 2.04881 A11 2.15412 0.06942 0.00000 0.01323 0.01326 2.16737 A12 2.06134 -0.07826 0.00000 -0.01550 -0.01557 2.04577 A13 2.06281 0.04230 0.00000 0.00853 0.00818 2.07099 A14 2.15672 -0.19476 0.00000 -0.02695 -0.02691 2.12981 A15 2.04925 0.15292 0.00000 0.02195 0.02204 2.07129 A16 2.05683 -0.02674 0.00000 0.00111 0.00017 2.05700 A17 2.10600 0.01393 0.00000 0.00114 0.00086 2.10686 A18 2.12027 0.01269 0.00000 -0.00301 -0.00329 2.11698 A19 2.08981 -0.00099 0.00000 0.00278 0.00248 2.09228 A20 2.09039 0.00059 0.00000 -0.00147 -0.00133 2.08906 A21 2.10296 0.00038 0.00000 -0.00136 -0.00122 2.10173 A22 2.09322 -0.22859 0.00000 -0.04909 -0.05014 2.04308 A23 1.89276 0.07735 0.00000 -0.00413 -0.00713 1.88564 A24 1.91480 0.02633 0.00000 -0.03456 -0.03608 1.87873 A25 1.91480 0.07704 0.00000 0.05845 0.05985 1.97466 A26 1.84109 0.00192 0.00000 -0.00722 -0.00741 1.83369 A27 1.95341 0.02188 0.00000 0.04155 0.04125 1.99466 A28 1.73726 0.03009 0.00000 0.02502 0.02454 1.76180 A29 1.72524 0.00431 0.00000 0.01874 0.01769 1.74293 D1 -1.31541 0.05875 0.00000 -0.04165 -0.03948 -1.35490 D2 -1.31955 -0.03021 0.00000 0.02220 0.02003 -1.29952 D3 -1.01267 0.11105 0.00000 0.01907 0.01767 -0.99501 D4 1.20453 0.02925 0.00000 -0.07638 -0.07684 1.12769 D5 0.05588 -0.00745 0.00000 -0.02344 -0.02339 0.03249 D6 -2.96822 -0.01610 0.00000 -0.05788 -0.05779 -3.02601 D7 -2.98459 0.00112 0.00000 -0.02227 -0.02226 -3.00685 D8 0.27449 -0.00753 0.00000 -0.05672 -0.05666 0.21783 D9 -0.22264 0.01012 0.00000 -0.01277 -0.01275 -0.23539 D10 2.92691 0.01201 0.00000 -0.00511 -0.00514 2.92178 D11 2.81778 0.00158 0.00000 -0.01385 -0.01379 2.80398 D12 -0.31586 0.00347 0.00000 -0.00619 -0.00618 -0.32204 D13 0.35125 -0.01091 0.00000 0.01344 0.01336 0.36461 D14 -3.04237 -0.02698 0.00000 0.03856 0.03877 -3.00360 D15 -2.90713 -0.00215 0.00000 0.04750 0.04744 -2.85969 D16 -0.01756 -0.01823 0.00000 0.07262 0.07284 0.05528 D17 -0.60733 0.01356 0.00000 0.03331 0.03343 -0.57391 D18 2.34771 0.03405 0.00000 0.05842 0.05826 2.40596 D19 2.77246 0.00744 0.00000 0.00549 0.00579 2.77825 D20 -0.55568 0.02793 0.00000 0.03061 0.03062 -0.52506 D21 0.13450 -0.01396 0.00000 -0.20602 -0.20641 -0.07191 D22 1.94330 0.01043 0.00000 -0.16256 -0.16204 1.78126 D23 3.02131 -0.01828 0.00000 -0.17737 -0.17789 2.84342 D24 -1.45308 0.00611 0.00000 -0.13391 -0.13351 -1.58659 D25 0.44358 -0.02091 0.00000 -0.07148 -0.07133 0.37225 D26 -2.68357 -0.01161 0.00000 -0.01329 -0.01309 -2.69666 D27 -2.52304 -0.00324 0.00000 -0.08982 -0.09008 -2.61312 D28 0.63300 0.00607 0.00000 -0.03164 -0.03184 0.60116 D29 0.83785 -0.02629 0.00000 0.10423 0.10503 0.94288 D30 -1.36914 0.03511 0.00000 0.18683 0.18573 -1.18341 D31 2.89916 -0.02583 0.00000 0.18198 0.18258 3.08174 D32 -2.48895 -0.01656 0.00000 0.12788 0.12849 -2.36046 D33 1.58724 0.04484 0.00000 0.21049 0.20919 1.79643 D34 -0.42764 -0.01609 0.00000 0.20564 0.20604 -0.22160 D35 -0.02978 0.01294 0.00000 0.06031 0.06021 0.03044 D36 3.10380 0.01103 0.00000 0.05260 0.05254 -3.12685 D37 3.09725 0.00356 0.00000 0.00166 0.00165 3.09890 D38 -0.05236 0.00165 0.00000 -0.00605 -0.00602 -0.05838 Item Value Threshold Converged? Maximum Force 0.214857 0.000450 NO RMS Force 0.047210 0.000300 NO Maximum Displacement 0.559308 0.001800 NO RMS Displacement 0.149833 0.001200 NO Predicted change in Energy=-2.334092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.329918 -0.228684 0.180212 2 8 0 1.754684 1.347304 -0.210400 3 8 0 2.755523 -0.169627 1.575479 4 6 0 -2.948017 -0.802954 0.376355 5 6 0 -1.697848 -1.408633 0.538824 6 6 0 -0.561366 -0.728443 0.074219 7 6 0 -0.668608 0.665851 -0.106416 8 6 0 -1.905592 1.200699 -0.507111 9 6 0 -3.052702 0.438356 -0.273836 10 1 0 -3.828387 -1.247296 0.837644 11 1 0 -1.612325 -2.413216 0.942326 12 1 0 -1.954652 2.144332 -1.042024 13 1 0 -4.029909 0.805928 -0.579399 14 6 0 0.424053 1.609102 0.308191 15 6 0 0.800379 -1.316276 0.025879 16 1 0 0.478746 1.594591 1.427587 17 1 0 0.214682 2.651226 0.047127 18 1 0 0.872819 -2.327628 0.456437 19 1 0 0.888102 -1.570121 -1.086704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.722560 0.000000 3 O 1.459931 2.547965 0.000000 4 C 5.312708 5.204162 5.862540 0.000000 5 C 4.212337 4.480682 4.737331 1.398630 0.000000 6 C 2.936072 3.123112 3.683451 2.406853 1.403605 7 C 3.142214 2.519432 3.905313 2.754299 2.403987 8 C 4.522731 3.675208 5.285922 2.425240 2.818820 9 C 5.442766 4.892972 6.125772 1.405190 2.430517 10 H 6.276504 6.245080 6.712200 1.088704 2.157433 11 H 4.571026 5.177552 4.951028 2.167334 1.085963 12 H 5.048030 3.884074 5.864425 3.418343 3.897254 13 H 6.488053 5.821578 7.185909 2.161587 3.404880 14 C 2.650691 1.451915 3.194628 4.146507 3.696265 15 C 1.883126 2.839223 2.745661 3.799580 2.552016 16 H 2.882207 2.090974 2.884103 4.312311 3.814029 17 H 3.575726 2.034241 4.092547 4.694936 4.514642 18 H 2.570020 3.837641 3.074703 4.114588 2.731239 19 H 2.341658 3.167056 3.540602 4.176708 3.058685 6 7 8 9 10 6 C 0.000000 7 C 1.410031 0.000000 8 C 2.422081 1.405968 0.000000 9 C 2.772962 2.400768 1.396941 0.000000 10 H 3.394915 3.812555 3.390897 2.162983 0.000000 11 H 2.167160 3.386904 3.904773 3.418362 2.506243 12 H 3.382319 2.171446 1.085809 2.169373 4.306642 13 H 3.848675 3.397304 2.161895 1.087847 2.502868 14 C 2.547530 1.501842 2.501751 3.714462 5.150007 15 C 1.483993 2.470679 3.733835 4.244385 4.699914 16 H 2.882695 2.128884 3.095687 4.086912 5.193818 17 H 3.467730 2.178415 2.628074 3.959244 5.671842 18 H 2.181827 3.413754 4.593156 4.857333 4.838777 19 H 2.038901 2.895493 3.977197 4.497184 5.104174 11 12 13 14 15 11 H 0.000000 12 H 4.982577 0.000000 13 H 4.303864 2.512376 0.000000 14 C 4.552802 2.787076 4.612014 0.000000 15 C 2.804335 4.550431 5.310536 2.962964 0.000000 16 H 4.546491 3.510359 4.997795 1.120825 3.246749 17 H 5.457830 2.479759 4.670569 1.094538 4.010557 18 H 2.533645 5.498946 5.910065 3.964998 1.101572 19 H 3.328649 4.677649 5.485416 3.502646 1.144541 16 17 18 19 16 H 0.000000 17 H 1.758373 0.000000 18 H 4.059831 5.038816 0.000000 19 H 4.062589 4.422537 1.719109 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 16 0 2.230196 -0.269307 -0.321067 2 8 0 1.664264 1.357368 -0.291724 3 8 0 2.801396 -0.522714 0.998371 4 6 0 -3.012763 -0.841962 0.317921 5 6 0 -1.771009 -1.475849 0.206567 6 6 0 -0.669824 -0.716398 -0.218563 7 6 0 -0.753929 0.683925 -0.076412 8 6 0 -2.009674 1.301335 -0.213000 9 6 0 -3.148134 0.512980 -0.029015 10 1 0 -3.852698 -1.372166 0.763644 11 1 0 -1.673528 -2.545269 0.368289 12 1 0 -2.086508 2.340160 -0.519468 13 1 0 -4.140643 0.944709 -0.138315 14 6 0 0.403754 1.505765 0.413364 15 6 0 0.661255 -1.286918 -0.542552 16 1 0 0.575125 1.243774 1.489580 17 1 0 0.199223 2.581021 0.411460 18 1 0 0.748368 -2.368845 -0.354655 19 1 0 0.624188 -1.288971 -1.686491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3066657 0.6848557 0.5703445 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 340.0806883932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010591 0.000233 -0.003420 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449070563358E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.012764968 -0.001566660 0.005074592 2 8 -0.024205164 -0.015682915 0.005173636 3 8 -0.003344594 -0.003354602 -0.000410831 4 6 0.000515641 0.003736968 0.006731038 5 6 -0.002711134 -0.003948070 -0.017669426 6 6 0.016176118 0.015827432 0.038357437 7 6 0.000356145 0.005343014 -0.010759092 8 6 -0.001171457 -0.008806523 -0.000997822 9 6 -0.001712702 -0.001828296 -0.000943862 10 1 -0.001202159 -0.002948877 -0.005307780 11 1 -0.000178431 0.000150371 0.000584676 12 1 -0.000891807 0.003568766 0.006194851 13 1 -0.000047836 0.001077250 0.001708369 14 6 0.014075138 -0.001139809 0.000168471 15 6 0.005487109 -0.001329951 -0.036354440 16 1 0.001709388 -0.001107517 -0.001854353 17 1 0.002465066 0.005038297 -0.006942392 18 1 0.004724189 0.008591191 0.011001243 19 1 0.002721457 -0.001620070 0.006245688 ------------------------------------------------------------------- Cartesian Forces: Max 0.038357437 RMS 0.009985199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075545113 RMS 0.016465633 Search for a saddle point. Step number 44 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12403 0.00878 0.01218 0.01361 0.02195 Eigenvalues --- 0.02633 0.02709 0.02806 0.03048 0.03121 Eigenvalues --- 0.04096 0.04697 0.05801 0.07496 0.08696 Eigenvalues --- 0.09005 0.10900 0.11016 0.11079 0.11938 Eigenvalues --- 0.12108 0.14270 0.14785 0.15494 0.15756 Eigenvalues --- 0.16637 0.17307 0.19664 0.21965 0.24799 Eigenvalues --- 0.26033 0.27369 0.27503 0.27710 0.28350 Eigenvalues --- 0.28715 0.29132 0.29283 0.32845 0.35706 Eigenvalues --- 0.38118 0.45603 0.47876 0.51372 0.52017 Eigenvalues --- 0.52976 0.67997 0.85531 1.20034 6.52821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D4 D30 1 0.44068 0.35956 0.31815 -0.25415 0.23703 A3 D32 D26 A2 D15 1 -0.21739 0.16874 0.16310 -0.14953 0.14946 RFO step: Lambda0=7.841051837D-03 Lambda=-1.84965828D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09619690 RMS(Int)= 0.01406406 Iteration 2 RMS(Cart)= 0.01507344 RMS(Int)= 0.00108635 Iteration 3 RMS(Cart)= 0.00040400 RMS(Int)= 0.00102637 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00102637 Iteration 1 RMS(Cart)= 0.00044911 RMS(Int)= 0.00008762 Iteration 2 RMS(Cart)= 0.00006915 RMS(Int)= 0.00009315 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00009492 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00009521 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25517 0.00018 0.00000 0.02668 0.02668 3.28184 R2 2.75887 -0.00150 0.00000 0.01608 0.01608 2.77495 R3 2.74372 -0.05098 0.00000 0.00000 0.00000 2.74372 R4 3.84416 0.01163 0.00000 0.02621 0.02306 3.86722 R5 2.64303 0.00412 0.00000 0.00348 0.00392 2.64695 R6 2.65542 0.00511 0.00000 -0.00642 -0.00629 2.64914 R7 2.05735 -0.00007 0.00000 0.00098 0.00098 2.05833 R8 2.65243 -0.00270 0.00000 -0.00944 -0.00912 2.64331 R9 2.05217 0.00006 0.00000 -0.00017 -0.00017 2.05200 R10 2.66457 -0.02019 0.00000 -0.00121 -0.00127 2.66331 R11 2.80434 0.01026 0.00000 0.03418 0.03418 2.83852 R12 2.65690 -0.00431 0.00000 -0.00750 -0.00797 2.64893 R13 2.83807 -0.02691 0.00000 0.01149 0.01149 2.84956 R14 2.63984 0.00350 0.00000 0.00473 0.00437 2.64420 R15 2.05188 0.00009 0.00000 -0.00027 -0.00027 2.05161 R16 2.05573 -0.00007 0.00000 0.00096 0.00096 2.05669 R17 2.11805 -0.00175 0.00000 0.00875 0.00875 2.12681 R18 2.06838 0.00325 0.00000 -0.01538 -0.01275 2.05562 R19 2.08167 -0.00328 0.00000 0.00951 0.00951 2.09118 R20 2.16287 -0.00550 0.00000 -0.00841 -0.00841 2.15446 A1 1.85153 0.00653 0.00000 -0.00154 -0.00154 1.84999 A2 1.97145 -0.02519 0.00000 -0.02797 -0.02666 1.94479 A3 2.51588 -0.03117 0.00000 -0.04606 -0.04696 2.46892 A4 2.09773 0.00155 0.00000 0.00571 0.00558 2.10331 A5 2.09075 -0.00067 0.00000 -0.00293 -0.00310 2.08765 A6 2.09018 -0.00082 0.00000 0.00016 0.00000 2.09018 A7 2.06625 -0.00509 0.00000 -0.00003 -0.00027 2.06599 A8 2.11082 0.00249 0.00000 -0.01100 -0.01161 2.09920 A9 2.10309 0.00267 0.00000 0.01520 0.01461 2.11770 A10 2.04881 0.00245 0.00000 0.00933 0.00731 2.05612 A11 2.16737 0.02402 0.00000 0.00233 0.00053 2.16790 A12 2.04577 -0.02482 0.00000 0.01026 0.00840 2.05417 A13 2.07099 0.01418 0.00000 0.02862 0.02772 2.09871 A14 2.12981 -0.06303 0.00000 0.00108 0.00123 2.13104 A15 2.07129 0.04908 0.00000 -0.02418 -0.02413 2.04716 A16 2.05700 -0.00918 0.00000 -0.00461 -0.00603 2.05096 A17 2.10686 0.00476 0.00000 0.00612 0.00665 2.11351 A18 2.11698 0.00448 0.00000 -0.00338 -0.00284 2.11413 A19 2.09228 -0.00040 0.00000 0.00408 0.00338 2.09566 A20 2.08906 0.00040 0.00000 -0.00071 -0.00035 2.08871 A21 2.10173 0.00000 0.00000 -0.00337 -0.00302 2.09871 A22 2.04308 -0.07555 0.00000 0.00994 0.00667 2.04975 A23 1.88564 0.01092 0.00000 -0.03415 -0.03730 1.84834 A24 1.87873 0.01155 0.00000 -0.10329 -0.10373 1.77500 A25 1.97466 0.02204 0.00000 0.07859 0.07799 2.05264 A26 1.83369 0.00066 0.00000 0.02254 0.02407 1.85776 A27 1.99466 0.00510 0.00000 -0.03250 -0.03256 1.96210 A28 1.76180 0.00990 0.00000 -0.01716 -0.01726 1.74455 A29 1.74293 0.00246 0.00000 0.02311 0.02287 1.76580 D1 -1.35490 0.01476 0.00000 -0.00297 -0.00053 -1.35542 D2 -1.29952 -0.00458 0.00000 0.08309 0.08065 -1.21888 D3 -0.99501 0.02466 0.00000 0.03136 0.03004 -0.96497 D4 1.12769 -0.00399 0.00000 -0.12557 -0.12608 1.00161 D5 0.03249 -0.00051 0.00000 -0.01383 -0.01392 0.01857 D6 -3.02601 -0.00159 0.00000 -0.07180 -0.07120 -3.09721 D7 -3.00685 -0.00108 0.00000 -0.04702 -0.04733 -3.05418 D8 0.21783 -0.00215 0.00000 -0.10499 -0.10460 0.11323 D9 -0.23539 0.00322 0.00000 0.00391 0.00371 -0.23168 D10 2.92178 0.00354 0.00000 0.00400 0.00375 2.92553 D11 2.80398 0.00379 0.00000 0.03691 0.03698 2.84096 D12 -0.32204 0.00411 0.00000 0.03700 0.03702 -0.28501 D13 0.36461 -0.00518 0.00000 -0.03878 -0.03840 0.32621 D14 -3.00360 0.00013 0.00000 0.07793 0.07816 -2.92544 D15 -2.85969 -0.00411 0.00000 0.01763 0.01820 -2.84149 D16 0.05528 0.00119 0.00000 0.13434 0.13476 0.19004 D17 -0.57391 0.00389 0.00000 0.09602 0.09640 -0.47751 D18 2.40596 0.01034 0.00000 0.13379 0.13466 2.54062 D19 2.77825 -0.00724 0.00000 -0.01136 -0.01140 2.76685 D20 -0.52506 -0.00079 0.00000 0.02641 0.02686 -0.49820 D21 -0.07191 -0.01667 0.00000 -0.30207 -0.30212 -0.37403 D22 1.78126 -0.00695 0.00000 -0.29540 -0.29525 1.48602 D23 2.84342 -0.00815 0.00000 -0.18566 -0.18581 2.65761 D24 -1.58659 0.00157 0.00000 -0.17899 -0.17894 -1.76553 D25 0.37225 -0.00426 0.00000 -0.10653 -0.10642 0.26583 D26 -2.69666 -0.00550 0.00000 -0.07751 -0.07752 -2.77418 D27 -2.61312 -0.00004 0.00000 -0.14518 -0.14498 -2.75810 D28 0.60116 -0.00128 0.00000 -0.11617 -0.11609 0.48507 D29 0.94288 -0.02556 0.00000 -0.00396 -0.00392 0.93896 D30 -1.18341 0.00305 0.00000 0.11670 0.11502 -1.06839 D31 3.08174 -0.01728 0.00000 0.11004 0.11279 -3.08866 D32 -2.36046 -0.02223 0.00000 0.03853 0.03783 -2.32263 D33 1.79643 0.00638 0.00000 0.15919 0.15677 1.95320 D34 -0.22160 -0.01395 0.00000 0.15253 0.15454 -0.06706 D35 0.03044 0.00171 0.00000 0.05741 0.05710 0.08754 D36 -3.12685 0.00139 0.00000 0.05734 0.05708 -3.06977 D37 3.09890 0.00296 0.00000 0.02863 0.02861 3.12751 D38 -0.05838 0.00265 0.00000 0.02856 0.02859 -0.02979 Item Value Threshold Converged? Maximum Force 0.067063 0.000450 NO RMS Force 0.015440 0.000300 NO Maximum Displacement 0.398637 0.001800 NO RMS Displacement 0.104179 0.001200 NO Predicted change in Energy=-9.331038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.294908 -0.216648 0.069341 2 8 0 1.738270 1.385008 -0.306023 3 8 0 2.777255 -0.162995 1.455266 4 6 0 -2.950578 -0.826460 0.306165 5 6 0 -1.698187 -1.416202 0.519936 6 6 0 -0.555190 -0.706082 0.138014 7 6 0 -0.679781 0.683985 -0.058164 8 6 0 -1.910852 1.235841 -0.438725 9 6 0 -3.049564 0.435112 -0.297042 10 1 0 -3.848846 -1.323976 0.669477 11 1 0 -1.627661 -2.410908 0.949710 12 1 0 -1.965419 2.210034 -0.914792 13 1 0 -4.018050 0.793558 -0.640643 14 6 0 0.434025 1.643567 0.277199 15 6 0 0.821034 -1.302226 0.055171 16 1 0 0.552762 1.477574 1.383997 17 1 0 0.241378 2.705855 0.144104 18 1 0 0.921604 -2.218549 0.667387 19 1 0 0.782393 -1.741978 -0.995986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.736677 0.000000 3 O 1.468443 2.564749 0.000000 4 C 5.286122 5.220217 5.879514 0.000000 5 C 4.193659 4.509792 4.740775 1.400706 0.000000 6 C 2.892632 3.135249 3.624263 2.404298 1.398777 7 C 3.110655 2.529790 3.867679 2.751490 2.404608 8 C 4.478423 3.654580 5.246169 2.426722 2.828002 9 C 5.396518 4.881161 6.113929 1.401863 2.433318 10 H 6.271527 6.285384 6.772780 1.089221 2.157823 11 H 4.579997 5.226407 4.971115 2.162113 1.085872 12 H 5.000769 3.842991 5.808734 3.417831 3.908893 13 H 6.432576 5.796293 7.175235 2.158796 3.407602 14 C 2.639411 1.451914 3.184687 4.190156 3.737304 15 C 1.830569 2.862343 2.661750 3.809779 2.564269 16 H 2.762930 2.066438 2.764943 4.329398 3.766605 17 H 3.572619 2.046445 4.047236 4.763622 4.571053 18 H 2.500246 3.821007 2.879149 4.130640 2.743867 19 H 2.397760 3.341825 3.532888 4.058182 2.925308 6 7 8 9 10 6 C 0.000000 7 C 1.409360 0.000000 8 C 2.437522 1.401751 0.000000 9 C 2.777318 2.394759 1.399252 0.000000 10 H 3.392994 3.821562 3.396556 2.160416 0.000000 11 H 2.171514 3.390081 3.912381 3.417019 2.488697 12 H 3.406006 2.171520 1.085665 2.169639 4.306556 13 H 3.853132 3.390476 2.162561 1.088353 2.495795 14 C 2.553188 1.507922 2.485404 3.731690 5.225244 15 C 1.502080 2.492053 3.761505 4.257221 4.710162 16 H 2.747433 2.056399 3.074109 4.109668 5.266248 17 H 3.503695 2.231010 2.670716 4.022584 5.765889 18 H 2.179154 3.393459 4.602076 4.872598 4.853602 19 H 2.036704 2.983750 4.053580 4.462302 4.939318 11 12 13 14 15 11 H 0.000000 12 H 4.994351 0.000000 13 H 4.302532 2.508955 0.000000 14 C 4.597998 2.738441 4.624492 0.000000 15 C 2.832929 4.587060 5.319136 2.979391 0.000000 16 H 4.479190 3.487430 5.045728 1.125458 3.092740 17 H 5.506684 2.497409 4.734494 1.087789 4.050757 18 H 2.572054 5.518201 5.931603 3.912278 1.106603 19 H 3.168842 4.814090 5.440539 3.633769 1.140090 16 17 18 19 16 H 0.000000 17 H 1.772843 0.000000 18 H 3.782975 4.998629 0.000000 19 H 4.010307 4.623389 1.735889 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 16 0 2.194491 -0.276212 -0.358350 2 8 0 1.666081 1.377905 -0.331411 3 8 0 2.798444 -0.529552 0.955950 4 6 0 -3.028680 -0.833431 0.234166 5 6 0 -1.784801 -1.476509 0.199588 6 6 0 -0.654550 -0.720479 -0.128329 7 6 0 -0.744880 0.681205 -0.012483 8 6 0 -1.983585 1.322730 -0.150183 9 6 0 -3.134010 0.529720 -0.075582 10 1 0 -3.909158 -1.382008 0.566163 11 1 0 -1.713268 -2.541338 0.399934 12 1 0 -2.044054 2.377196 -0.401408 13 1 0 -4.115163 0.969977 -0.242983 14 6 0 0.428509 1.527348 0.412993 15 6 0 0.686289 -1.308232 -0.464392 16 1 0 0.637919 1.125618 1.443243 17 1 0 0.263966 2.596557 0.527018 18 1 0 0.806640 -2.336197 -0.072761 19 1 0 0.539304 -1.511340 -1.576574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2991675 0.6927267 0.5712553 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 340.3642902613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001594 -0.000587 0.002443 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503384290573E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003588058 0.006592245 0.004336316 2 8 -0.026047593 -0.019451391 0.005186723 3 8 -0.003989112 -0.001306807 -0.004030145 4 6 0.000045581 0.001667500 0.005179026 5 6 -0.003273102 -0.001840621 -0.010311755 6 6 0.020711532 0.013817377 0.024603917 7 6 0.004276465 0.014083066 -0.017040847 8 6 -0.003059368 -0.013423088 -0.003915241 9 6 -0.002801713 0.000556206 0.000179771 10 1 -0.000471183 -0.002089249 -0.004420062 11 1 0.000749036 -0.000870682 -0.001762077 12 1 -0.000727273 0.002914976 0.005714677 13 1 -0.000312027 0.001225717 0.002242621 14 6 0.017392316 -0.015530238 0.013285028 15 6 -0.020461770 -0.006989434 -0.023950800 16 1 0.002974921 0.007690391 0.002311576 17 1 -0.000866046 0.003651290 -0.009409620 18 1 0.004479603 0.007853744 0.006072777 19 1 0.007791675 0.001448999 0.005728114 ------------------------------------------------------------------- Cartesian Forces: Max 0.026047593 RMS 0.009837719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036716891 RMS 0.008238180 Search for a saddle point. Step number 45 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 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 --- -0.10421 0.00299 0.00888 0.01231 0.02237 Eigenvalues --- 0.02401 0.02642 0.02724 0.03081 0.03173 Eigenvalues --- 0.04500 0.04809 0.05978 0.07841 0.08666 Eigenvalues --- 0.09007 0.10905 0.10992 0.11094 0.11203 Eigenvalues --- 0.12919 0.14543 0.14921 0.15549 0.16183 Eigenvalues --- 0.17045 0.19017 0.19682 0.22032 0.24923 Eigenvalues --- 0.25979 0.27357 0.27518 0.27730 0.28286 Eigenvalues --- 0.28979 0.29136 0.29316 0.32559 0.36077 Eigenvalues --- 0.38226 0.45700 0.47881 0.51523 0.52175 Eigenvalues --- 0.52963 0.67993 0.84622 1.19477 6.37355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D31 D4 D15 1 0.36728 0.28302 0.26241 -0.25239 0.21968 A3 D13 D22 D2 D3 1 -0.20712 0.20281 0.19335 0.19040 -0.18992 RFO step: Lambda0=6.350268121D-03 Lambda=-1.02040336D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10704249 RMS(Int)= 0.00635758 Iteration 2 RMS(Cart)= 0.00629456 RMS(Int)= 0.00090041 Iteration 3 RMS(Cart)= 0.00004157 RMS(Int)= 0.00089992 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00089992 Iteration 1 RMS(Cart)= 0.00012367 RMS(Int)= 0.00002612 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00002785 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00002843 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28184 -0.00494 0.00000 -0.03001 -0.03001 3.25183 R2 2.77495 -0.00516 0.00000 -0.00671 -0.00671 2.76824 R3 2.74372 -0.02944 0.00000 0.00000 0.00000 2.74372 R4 3.86722 0.00665 0.00000 0.07569 0.07431 3.94153 R5 2.64695 0.00110 0.00000 -0.00776 -0.00787 2.63908 R6 2.64914 0.00141 0.00000 0.00635 0.00622 2.65536 R7 2.05833 -0.00013 0.00000 -0.00019 -0.00019 2.05814 R8 2.64331 0.00049 0.00000 0.01120 0.01121 2.65451 R9 2.05200 0.00015 0.00000 0.00017 0.00017 2.05217 R10 2.66331 -0.01283 0.00000 -0.00754 -0.00738 2.65592 R11 2.83852 -0.00775 0.00000 -0.02506 -0.02506 2.81346 R12 2.64893 0.00030 0.00000 0.00679 0.00690 2.65583 R13 2.84956 -0.01421 0.00000 0.00190 0.00190 2.85146 R14 2.64420 0.00195 0.00000 -0.00676 -0.00680 2.63741 R15 2.05161 0.00015 0.00000 0.00388 0.00388 2.05549 R16 2.05669 -0.00003 0.00000 -0.00097 -0.00097 2.05572 R17 2.12681 0.00145 0.00000 0.00944 0.00944 2.13624 R18 2.05562 0.00038 0.00000 -0.02093 -0.01922 2.03640 R19 2.09118 -0.00274 0.00000 -0.01137 -0.01137 2.07981 R20 2.15446 -0.00610 0.00000 -0.01180 -0.01180 2.14266 A1 1.84999 0.00138 0.00000 -0.00440 -0.00440 1.84558 A2 1.94479 0.00171 0.00000 -0.00091 0.00168 1.94647 A3 2.46892 -0.00196 0.00000 -0.04496 -0.04663 2.42230 A4 2.10331 -0.00107 0.00000 -0.00565 -0.00597 2.09734 A5 2.08765 0.00059 0.00000 0.00545 0.00554 2.09319 A6 2.09018 0.00057 0.00000 -0.00067 -0.00055 2.08963 A7 2.06599 -0.00091 0.00000 0.00230 0.00211 2.06810 A8 2.09920 0.00131 0.00000 0.01129 0.01129 2.11050 A9 2.11770 -0.00041 0.00000 -0.01313 -0.01313 2.10457 A10 2.05612 0.00365 0.00000 0.00815 0.00816 2.06428 A11 2.16790 0.00646 0.00000 -0.02563 -0.02570 2.14220 A12 2.05417 -0.00957 0.00000 0.01869 0.01868 2.07284 A13 2.09871 0.00151 0.00000 -0.01952 -0.02021 2.07849 A14 2.13104 -0.02847 0.00000 0.01459 0.01403 2.14507 A15 2.04716 0.02702 0.00000 0.01167 0.01111 2.05827 A16 2.05096 -0.00013 0.00000 0.02250 0.02238 2.07335 A17 2.11351 0.00019 0.00000 -0.01535 -0.01534 2.09817 A18 2.11413 0.00024 0.00000 -0.00643 -0.00638 2.10776 A19 2.09566 -0.00107 0.00000 -0.00673 -0.00702 2.08864 A20 2.08871 0.00074 0.00000 0.00218 0.00231 2.09102 A21 2.09871 0.00035 0.00000 0.00464 0.00478 2.10349 A22 2.04975 -0.03672 0.00000 -0.03741 -0.03689 2.01287 A23 1.84834 0.00172 0.00000 -0.04993 -0.04981 1.79854 A24 1.77500 0.01592 0.00000 0.06135 0.06141 1.83641 A25 2.05264 0.00038 0.00000 -0.01835 -0.01699 2.03565 A26 1.85776 -0.00181 0.00000 -0.02984 -0.03033 1.82743 A27 1.96210 0.00420 0.00000 0.04444 0.04357 2.00566 A28 1.74455 0.01655 0.00000 0.04334 0.04213 1.78667 A29 1.76580 0.00135 0.00000 0.04673 0.04428 1.81008 D1 -1.35542 0.00771 0.00000 0.03827 0.04221 -1.31322 D2 -1.21888 -0.00066 0.00000 0.12612 0.12218 -1.09670 D3 -0.96497 -0.00177 0.00000 -0.12079 -0.12279 -1.08776 D4 1.00161 -0.00011 0.00000 -0.09822 -0.09852 0.90309 D5 0.01857 0.00112 0.00000 -0.04041 -0.04030 -0.02174 D6 -3.09721 0.00126 0.00000 -0.06013 -0.06040 3.12558 D7 -3.05418 -0.00038 0.00000 -0.02581 -0.02543 -3.07962 D8 0.11323 -0.00024 0.00000 -0.04553 -0.04553 0.06770 D9 -0.23168 0.00300 0.00000 0.00086 0.00125 -0.23043 D10 2.92553 0.00212 0.00000 -0.00583 -0.00543 2.92010 D11 2.84096 0.00450 0.00000 -0.01352 -0.01334 2.82762 D12 -0.28501 0.00362 0.00000 -0.02021 -0.02003 -0.30504 D13 0.32621 -0.00375 0.00000 0.03867 0.03851 0.36472 D14 -2.92544 0.00159 0.00000 0.05324 0.05295 -2.87249 D15 -2.84149 -0.00386 0.00000 0.05899 0.05891 -2.78257 D16 0.19004 0.00148 0.00000 0.07356 0.07335 0.26340 D17 -0.47751 0.00394 0.00000 0.01426 0.01437 -0.46314 D18 2.54062 0.00645 0.00000 0.08099 0.08079 2.62141 D19 2.76685 -0.00201 0.00000 0.00348 0.00334 2.77020 D20 -0.49820 0.00050 0.00000 0.07021 0.06976 -0.42844 D21 -0.37403 -0.01248 0.00000 -0.18416 -0.18517 -0.55920 D22 1.48602 -0.00170 0.00000 -0.09711 -0.09605 1.38997 D23 2.65761 -0.00639 0.00000 -0.17022 -0.17129 2.48632 D24 -1.76553 0.00440 0.00000 -0.08317 -0.08217 -1.84769 D25 0.26583 -0.00134 0.00000 -0.05403 -0.05433 0.21150 D26 -2.77418 -0.00460 0.00000 -0.06168 -0.06174 -2.83592 D27 -2.75810 0.00004 0.00000 -0.11797 -0.11779 -2.87590 D28 0.48507 -0.00322 0.00000 -0.12562 -0.12519 0.35988 D29 0.93896 -0.00765 0.00000 0.05498 0.05373 0.99269 D30 -1.06839 -0.00312 0.00000 0.09248 0.09224 -0.97616 D31 -3.08866 -0.01191 0.00000 0.09619 0.09643 -2.99223 D32 -2.32263 -0.00679 0.00000 0.11772 0.11731 -2.20532 D33 1.95320 -0.00226 0.00000 0.15522 0.15581 2.10902 D34 -0.06706 -0.01105 0.00000 0.15893 0.16001 0.09295 D35 0.08754 -0.00195 0.00000 0.04546 0.04585 0.13338 D36 -3.06977 -0.00106 0.00000 0.05217 0.05256 -3.01721 D37 3.12751 0.00131 0.00000 0.05257 0.05275 -3.10292 D38 -0.02979 0.00220 0.00000 0.05928 0.05946 0.02967 Item Value Threshold Converged? Maximum Force 0.031122 0.000450 NO RMS Force 0.007533 0.000300 NO Maximum Displacement 0.351295 0.001800 NO RMS Displacement 0.108553 0.001200 NO Predicted change in Energy=-3.116501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.330137 -0.169547 -0.027536 2 8 0 1.679199 1.373391 -0.423459 3 8 0 2.925456 -0.020381 1.302595 4 6 0 -2.985548 -0.849187 0.226840 5 6 0 -1.743687 -1.424024 0.505533 6 6 0 -0.583105 -0.704377 0.176347 7 6 0 -0.687355 0.687341 0.010363 8 6 0 -1.919535 1.238352 -0.381141 9 6 0 -3.058147 0.432031 -0.345585 10 1 0 -3.900051 -1.360299 0.524558 11 1 0 -1.673509 -2.407175 0.961388 12 1 0 -1.964040 2.246345 -0.787460 13 1 0 -4.002172 0.791014 -0.749745 14 6 0 0.449658 1.635195 0.303001 15 6 0 0.764391 -1.334406 0.113932 16 1 0 0.738659 1.429529 1.376360 17 1 0 0.219663 2.687698 0.278523 18 1 0 0.921273 -2.164442 0.819424 19 1 0 0.748212 -1.842547 -0.899548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.720794 0.000000 3 O 1.464890 2.544606 0.000000 4 C 5.364991 5.207937 6.064993 0.000000 5 C 4.295803 4.517157 4.940286 1.396540 0.000000 6 C 2.968938 3.129682 3.747838 2.407333 1.404709 7 C 3.137029 2.501888 3.901684 2.772990 2.412238 8 C 4.490760 3.601515 5.281412 2.421537 2.811646 9 C 5.431083 4.830597 6.222916 1.405156 2.428404 10 H 6.366941 6.284889 6.999162 1.089122 2.157388 11 H 4.691922 5.239383 5.192658 2.165256 1.085963 12 H 4.985377 3.764006 5.780446 3.413883 3.897690 13 H 6.445340 5.720455 7.270660 2.162754 3.403362 14 C 2.627270 1.451915 3.141607 4.240117 3.769695 15 C 1.956648 2.908234 2.794599 3.782886 2.540047 16 H 2.657211 2.031531 2.624835 4.514826 3.881127 17 H 3.565336 2.085767 3.962793 4.773427 4.562075 18 H 2.584927 3.825634 2.974425 4.164649 2.783659 19 H 2.462077 3.381665 3.593065 4.024485 2.891190 6 7 8 9 10 6 C 0.000000 7 C 1.405453 0.000000 8 C 2.423021 1.405402 0.000000 9 C 2.773025 2.410920 1.395655 0.000000 10 H 3.399061 3.844300 3.390534 2.162961 0.000000 11 H 2.169053 3.384225 3.892657 3.418552 2.498851 12 H 3.397450 2.167243 1.087716 2.164268 4.298535 13 H 3.844979 3.402430 2.161796 1.087841 2.502484 14 C 2.560515 1.508928 2.497721 3.764699 5.286023 15 C 1.488817 2.491134 3.750684 4.235947 4.682552 16 H 2.782202 2.109575 3.192390 4.286704 5.479629 17 H 3.487270 2.212695 2.666820 4.027602 5.780904 18 H 2.192827 3.372674 4.592444 4.892310 4.896810 19 H 2.055574 3.047806 4.108230 4.468663 4.885385 11 12 13 14 15 11 H 0.000000 12 H 4.979772 0.000000 13 H 4.310344 2.504674 0.000000 14 C 4.613250 2.718189 4.651850 0.000000 15 C 2.795062 4.591145 5.289941 2.992212 0.000000 16 H 4.550940 3.557231 5.234836 1.130452 3.038703 17 H 5.477968 2.469752 4.741165 1.077617 4.062159 18 H 2.609974 5.510186 5.952926 3.863464 1.100587 19 H 3.105901 4.907944 5.433621 3.691876 1.133848 16 17 18 19 16 H 0.000000 17 H 1.748597 0.000000 18 H 3.641449 4.932351 0.000000 19 H 3.985766 4.710662 1.757394 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 16 0 2.219874 -0.290246 -0.390416 2 8 0 1.631994 1.326766 -0.418791 3 8 0 2.918092 -0.436948 0.888988 4 6 0 -3.093520 -0.783168 0.164564 5 6 0 -1.869923 -1.453998 0.220453 6 6 0 -0.696790 -0.732253 -0.055314 7 6 0 -0.732332 0.667523 0.065774 8 6 0 -1.955881 1.337330 -0.105815 9 6 0 -3.133525 0.588927 -0.135797 10 1 0 -4.011891 -1.304843 0.430340 11 1 0 -1.823610 -2.510833 0.465954 12 1 0 -1.971592 2.407429 -0.300154 13 1 0 -4.082174 1.061244 -0.381521 14 6 0 0.475791 1.488462 0.444404 15 6 0 0.603958 -1.392893 -0.352275 16 1 0 0.829834 1.059049 1.428365 17 1 0 0.305770 2.533076 0.647216 18 1 0 0.763619 -2.353761 0.160102 19 1 0 0.484709 -1.685557 -1.441192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3423553 0.6753241 0.5598861 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 339.4194035578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009599 -0.003111 0.005797 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477291244001E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.022366796 -0.010528239 0.003248350 2 8 -0.020746511 -0.011294805 0.002159415 3 8 -0.006655290 -0.004973493 -0.003705490 4 6 -0.000021786 0.002552180 0.006141021 5 6 -0.002235387 -0.000451636 -0.009360510 6 6 0.019394789 0.011492758 0.024503163 7 6 0.000404231 0.013627946 -0.015835939 8 6 -0.000880301 -0.007927140 -0.004973413 9 6 -0.001935743 -0.000561677 0.001084576 10 1 -0.000119347 -0.001991047 -0.004577137 11 1 0.000103350 -0.001425040 -0.003158457 12 1 -0.001071810 0.001685836 0.004414373 13 1 -0.000578534 0.001365318 0.002893745 14 6 0.017354967 -0.026153989 0.018224748 15 6 0.012813526 0.007620237 -0.021643605 16 1 -0.003949241 0.006368382 0.001941331 17 1 0.000603621 0.008917993 -0.012534124 18 1 0.003179729 0.009066007 0.003550457 19 1 0.006706533 0.002610410 0.007627495 ------------------------------------------------------------------- Cartesian Forces: Max 0.026153989 RMS 0.009941838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123587732 RMS 0.026819045 Search for a saddle point. Step number 46 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.09835 -0.00006 0.00861 0.01363 0.02244 Eigenvalues --- 0.02389 0.02647 0.02719 0.03072 0.03502 Eigenvalues --- 0.04516 0.04836 0.06095 0.07962 0.08831 Eigenvalues --- 0.09190 0.10911 0.10999 0.11105 0.11293 Eigenvalues --- 0.12881 0.14531 0.14979 0.15540 0.16205 Eigenvalues --- 0.17116 0.18613 0.19457 0.22085 0.24899 Eigenvalues --- 0.25927 0.27352 0.27519 0.27734 0.28230 Eigenvalues --- 0.28885 0.29138 0.29321 0.32825 0.36070 Eigenvalues --- 0.38277 0.45703 0.48008 0.51544 0.52216 Eigenvalues --- 0.52912 0.67997 0.84220 1.21007 6.36040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D26 D28 1 0.47022 0.38430 0.30748 0.22961 0.22723 D24 D18 D17 D11 D13 1 0.22156 -0.20537 -0.20348 -0.15988 0.14997 RFO step: Lambda0=2.140283170D-02 Lambda=-2.34674739D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10969422 RMS(Int)= 0.00760826 Iteration 2 RMS(Cart)= 0.00797593 RMS(Int)= 0.00044828 Iteration 3 RMS(Cart)= 0.00010730 RMS(Int)= 0.00043835 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043835 Iteration 1 RMS(Cart)= 0.00005887 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001307 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25183 0.00282 0.00000 0.00554 0.00554 3.25737 R2 2.76824 -0.00658 0.00000 -0.00362 -0.00362 2.76462 R3 2.74372 -0.06264 0.00000 0.00000 0.00000 2.74372 R4 3.94153 0.02116 0.00000 -0.03415 -0.03479 3.90674 R5 2.63908 0.00714 0.00000 0.00360 0.00355 2.64262 R6 2.65536 0.00989 0.00000 -0.00203 -0.00214 2.65322 R7 2.05814 -0.00022 0.00000 -0.00053 -0.00053 2.05761 R8 2.65451 -0.00303 0.00000 -0.00466 -0.00460 2.64992 R9 2.05217 -0.00003 0.00000 -0.00028 -0.00028 2.05189 R10 2.65592 -0.03589 0.00000 0.00659 0.00667 2.66259 R11 2.81346 0.01282 0.00000 -0.00182 -0.00182 2.81164 R12 2.65583 -0.00622 0.00000 -0.00029 -0.00023 2.65560 R13 2.85146 -0.04879 0.00000 -0.00696 -0.00696 2.84450 R14 2.63741 0.00486 0.00000 0.00423 0.00419 2.64160 R15 2.05549 -0.00004 0.00000 -0.00272 -0.00272 2.05276 R16 2.05572 -0.00012 0.00000 0.00012 0.00012 2.05584 R17 2.13624 -0.00032 0.00000 -0.00518 -0.00518 2.13106 R18 2.03640 0.00089 0.00000 0.01374 0.01451 2.05091 R19 2.07981 -0.00411 0.00000 -0.00052 -0.00052 2.07929 R20 2.14266 -0.00808 0.00000 0.01111 0.01111 2.15377 A1 1.84558 0.00826 0.00000 0.00536 0.00536 1.85094 A2 1.94647 -0.03812 0.00000 0.00491 0.00616 1.95263 A3 2.42230 -0.03828 0.00000 0.03814 0.03723 2.45952 A4 2.09734 0.00296 0.00000 -0.00016 -0.00038 2.09697 A5 2.09319 -0.00150 0.00000 -0.00176 -0.00167 2.09152 A6 2.08963 -0.00146 0.00000 0.00143 0.00152 2.09116 A7 2.06810 -0.00926 0.00000 -0.00258 -0.00271 2.06539 A8 2.11050 0.00474 0.00000 -0.00243 -0.00249 2.10801 A9 2.10457 0.00453 0.00000 0.00489 0.00481 2.10938 A10 2.06428 0.00244 0.00000 -0.00430 -0.00460 2.05968 A11 2.14220 0.04399 0.00000 0.02221 0.02170 2.16390 A12 2.07284 -0.04607 0.00000 -0.02212 -0.02245 2.05040 A13 2.07849 0.02549 0.00000 -0.00093 -0.00182 2.07668 A14 2.14507 -0.11259 0.00000 -0.01214 -0.01283 2.13224 A15 2.05827 0.08733 0.00000 0.00954 0.00880 2.06707 A16 2.07335 -0.01776 0.00000 -0.01078 -0.01112 2.06223 A17 2.09817 0.00932 0.00000 0.00507 0.00489 2.10305 A18 2.10776 0.00850 0.00000 0.00246 0.00229 2.11005 A19 2.08864 -0.00044 0.00000 0.00469 0.00438 2.09302 A20 2.09102 0.00041 0.00000 -0.00161 -0.00149 2.08953 A21 2.10349 0.00004 0.00000 -0.00318 -0.00306 2.10043 A22 2.01287 -0.12359 0.00000 0.02183 0.02185 2.03472 A23 1.79854 0.02812 0.00000 0.02928 0.02882 1.82735 A24 1.83641 0.00370 0.00000 -0.00543 -0.00572 1.83068 A25 2.03565 0.03926 0.00000 -0.01853 -0.01791 2.01774 A26 1.82743 0.00448 0.00000 0.01540 0.01494 1.84237 A27 2.00566 0.00165 0.00000 0.00085 0.00078 2.00644 A28 1.78667 0.01429 0.00000 -0.01564 -0.01574 1.77094 A29 1.81008 0.00061 0.00000 -0.03582 -0.03602 1.77407 D1 -1.31322 0.03659 0.00000 -0.02409 -0.02228 -1.33550 D2 -1.09670 -0.02185 0.00000 -0.07813 -0.07994 -1.17663 D3 -1.08776 0.05452 0.00000 0.05635 0.05536 -1.03240 D4 0.90309 0.01895 0.00000 0.07819 0.07794 0.98103 D5 -0.02174 0.00073 0.00000 0.03437 0.03424 0.01251 D6 3.12558 -0.00164 0.00000 0.05909 0.05880 -3.09881 D7 -3.07962 0.00072 0.00000 0.04103 0.04107 -3.03854 D8 0.06770 -0.00164 0.00000 0.06574 0.06563 0.13332 D9 -0.23043 0.00475 0.00000 -0.01645 -0.01634 -0.24677 D10 2.92010 0.00335 0.00000 -0.00381 -0.00365 2.91645 D11 2.82762 0.00475 0.00000 -0.02325 -0.02332 2.80430 D12 -0.30504 0.00336 0.00000 -0.01061 -0.01062 -0.31566 D13 0.36472 -0.00798 0.00000 -0.00250 -0.00250 0.36222 D14 -2.87249 -0.00618 0.00000 -0.05575 -0.05627 -2.92876 D15 -2.78257 -0.00562 0.00000 -0.02716 -0.02710 -2.80967 D16 0.26340 -0.00382 0.00000 -0.08040 -0.08087 0.18253 D17 -0.46314 0.00337 0.00000 -0.05172 -0.05175 -0.51489 D18 2.62141 0.01134 0.00000 -0.12598 -0.12545 2.49596 D19 2.77020 -0.00329 0.00000 -0.00308 -0.00393 2.76626 D20 -0.42844 0.00468 0.00000 -0.07733 -0.07763 -0.50607 D21 -0.55920 -0.01075 0.00000 0.26174 0.26168 -0.29753 D22 1.38997 -0.00096 0.00000 0.21065 0.21075 1.60072 D23 2.48632 -0.00638 0.00000 0.20919 0.20909 2.69541 D24 -1.84769 0.00341 0.00000 0.15810 0.15817 -1.68953 D25 0.21150 -0.00187 0.00000 0.06986 0.06960 0.28110 D26 -2.83592 -0.00302 0.00000 0.10870 0.10857 -2.72735 D27 -2.87590 -0.00298 0.00000 0.14111 0.14123 -2.73467 D28 0.35988 -0.00413 0.00000 0.17995 0.18019 0.54007 D29 0.99269 -0.02086 0.00000 -0.01261 -0.01288 0.97981 D30 -0.97616 0.00382 0.00000 -0.05547 -0.05560 -1.03176 D31 -2.99223 -0.02552 0.00000 -0.06086 -0.06064 -3.05287 D32 -2.20532 -0.01479 0.00000 -0.08637 -0.08651 -2.29183 D33 2.10902 0.00989 0.00000 -0.12922 -0.12923 1.97979 D34 0.09295 -0.01945 0.00000 -0.13461 -0.13427 -0.04132 D35 0.13338 -0.00155 0.00000 -0.03666 -0.03651 0.09687 D36 -3.01721 -0.00014 0.00000 -0.04938 -0.04927 -3.06648 D37 -3.10292 -0.00035 0.00000 -0.07558 -0.07550 3.10476 D38 0.02967 0.00106 0.00000 -0.08830 -0.08826 -0.05859 Item Value Threshold Converged? Maximum Force 0.112588 0.000450 NO RMS Force 0.025944 0.000300 NO Maximum Displacement 0.386160 0.001800 NO RMS Displacement 0.112487 0.001200 NO Predicted change in Energy=-1.608756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.327568 -0.198439 0.082984 2 8 0 1.729230 1.369754 -0.309428 3 8 0 2.822450 -0.110449 1.456897 4 6 0 -2.967232 -0.821487 0.315830 5 6 0 -1.717909 -1.410121 0.535541 6 6 0 -0.572224 -0.712293 0.127108 7 6 0 -0.677498 0.680088 -0.061102 8 6 0 -1.912777 1.222641 -0.454214 9 6 0 -3.055953 0.430617 -0.313172 10 1 0 -3.865728 -1.295054 0.708277 11 1 0 -1.639211 -2.395353 0.985119 12 1 0 -1.956455 2.178631 -0.968186 13 1 0 -4.019507 0.787713 -0.670351 14 6 0 0.437108 1.624380 0.301836 15 6 0 0.786743 -1.313860 0.056115 16 1 0 0.605747 1.463201 1.405155 17 1 0 0.211390 2.680352 0.193036 18 1 0 0.908232 -2.253800 0.615077 19 1 0 0.815526 -1.682011 -1.022129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.723725 0.000000 3 O 1.462972 2.550693 0.000000 4 C 5.336414 5.220080 5.943739 0.000000 5 C 4.247219 4.508264 4.811747 1.398417 0.000000 6 C 2.945299 3.134034 3.695181 2.404913 1.402276 7 C 3.134165 2.515878 3.896011 2.763999 2.409857 8 C 4.504284 3.647851 5.277485 2.425552 2.819401 9 C 5.434607 4.876471 6.162915 1.404023 2.428785 10 H 6.320639 6.280166 6.833407 1.088841 2.157824 11 H 4.623377 5.215197 5.034857 2.165327 1.085815 12 H 5.010817 3.830472 5.827423 3.416296 3.898364 13 H 6.467254 5.789388 7.221098 2.160871 3.403235 14 C 2.635224 1.451914 3.167595 4.191896 3.729198 15 C 1.902374 2.867697 2.748543 3.795024 2.551940 16 H 2.733835 2.052008 2.718975 4.378654 3.796260 17 H 3.574600 2.067359 4.025363 4.730920 4.535580 18 H 2.553849 3.828693 2.994469 4.142497 2.759481 19 H 2.389253 3.264364 3.555717 4.103644 2.986395 6 7 8 9 10 6 C 0.000000 7 C 1.408981 0.000000 8 C 2.424662 1.405281 0.000000 9 C 2.769296 2.404751 1.397872 0.000000 10 H 3.394781 3.828570 3.391783 2.162646 0.000000 11 H 2.169640 3.387891 3.903383 3.417430 2.498935 12 H 3.387212 2.168910 1.086275 2.166447 4.303759 13 H 3.843140 3.398793 2.161988 1.087902 2.502436 14 C 2.551337 1.505243 2.500992 3.742296 5.215620 15 C 1.487855 2.476604 3.739208 4.236259 4.697995 16 H 2.784563 2.099974 3.139759 4.174557 5.299784 17 H 3.482591 2.203580 2.656302 3.999136 5.717712 18 H 2.192283 3.402859 4.602946 4.876731 4.870172 19 H 2.046204 2.955030 4.025315 4.467009 5.005815 11 12 13 14 15 11 H 0.000000 12 H 4.983711 0.000000 13 H 4.305613 2.505901 0.000000 14 C 4.575613 2.765736 4.637518 0.000000 15 C 2.813882 4.557611 5.295697 2.969154 0.000000 16 H 4.483828 3.565035 5.114390 1.127710 3.092690 17 H 5.460303 2.509924 4.714659 1.085294 4.037760 18 H 2.578068 5.509954 5.931757 3.919229 1.100312 19 H 3.250175 4.753036 5.440665 3.581662 1.139726 16 17 18 19 16 H 0.000000 17 H 1.762443 0.000000 18 H 3.812062 5.000956 0.000000 19 H 3.978451 4.568569 1.736658 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 16 0 2.222656 -0.276351 -0.354494 2 8 0 1.659261 1.352651 -0.341614 3 8 0 2.841993 -0.500509 0.951823 4 6 0 -3.051772 -0.816392 0.250549 5 6 0 -1.814143 -1.466557 0.216935 6 6 0 -0.680845 -0.722418 -0.141216 7 6 0 -0.742842 0.679555 -0.015294 8 6 0 -1.984010 1.322169 -0.161455 9 6 0 -3.142809 0.544239 -0.083634 10 1 0 -3.930932 -1.343757 0.617345 11 1 0 -1.737732 -2.527513 0.434944 12 1 0 -2.032599 2.367818 -0.451712 13 1 0 -4.118318 0.991982 -0.260945 14 6 0 0.439216 1.497052 0.432139 15 6 0 0.639278 -1.324407 -0.470756 16 1 0 0.699002 1.095940 1.453584 17 1 0 0.250083 2.556182 0.574738 18 1 0 0.770011 -2.365927 -0.140859 19 1 0 0.555519 -1.449686 -1.600474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247162 0.6815528 0.5661237 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 339.9093512132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008570 0.002312 -0.004173 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470922139421E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014391707 -0.003874406 0.003464126 2 8 -0.023046854 -0.013551916 0.002542876 3 8 -0.004595932 -0.003404800 -0.002286283 4 6 0.000542941 0.002860117 0.006416073 5 6 -0.002788467 -0.001942427 -0.012215854 6 6 0.019244245 0.014062283 0.030051540 7 6 -0.000650297 0.010352294 -0.013460374 8 6 -0.000885048 -0.011827389 -0.006271849 9 6 -0.001877575 0.000560416 0.000854773 10 1 -0.000709813 -0.002586344 -0.005066332 11 1 0.000212187 -0.000873479 -0.001824922 12 1 -0.001058527 0.003825646 0.006819870 13 1 -0.000309182 0.001237574 0.002163422 14 6 0.016103939 -0.015891843 0.012535875 15 6 0.006329369 0.001315272 -0.028498396 16 1 -0.001350135 0.005179127 0.000312851 17 1 0.001856102 0.006140788 -0.010173468 18 1 0.003100491 0.008290038 0.007709327 19 1 0.004274261 0.000129050 0.006926744 ------------------------------------------------------------------- Cartesian Forces: Max 0.030051540 RMS 0.009509274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089717358 RMS 0.018700602 Search for a saddle point. Step number 47 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 45 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 --- -0.06888 0.00744 0.00947 0.01426 0.02200 Eigenvalues --- 0.02335 0.02658 0.02710 0.03075 0.03572 Eigenvalues --- 0.03996 0.04646 0.06101 0.07986 0.08803 Eigenvalues --- 0.09323 0.10859 0.10914 0.11002 0.11130 Eigenvalues --- 0.13100 0.14546 0.14961 0.15464 0.16171 Eigenvalues --- 0.16511 0.17251 0.19412 0.22040 0.24885 Eigenvalues --- 0.25851 0.27338 0.27490 0.27722 0.28224 Eigenvalues --- 0.28818 0.29136 0.29300 0.32220 0.36036 Eigenvalues --- 0.38221 0.45679 0.47795 0.51421 0.52105 Eigenvalues --- 0.52951 0.67993 0.85349 1.28802 6.45342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D33 D21 1 0.37452 0.32995 0.31243 0.26786 -0.23771 D29 D28 D38 D20 R4 1 0.23738 0.21297 -0.19163 -0.19082 0.18925 RFO step: Lambda0=3.353954144D-03 Lambda=-2.48701853D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12523712 RMS(Int)= 0.00857989 Iteration 2 RMS(Cart)= 0.00962107 RMS(Int)= 0.00143684 Iteration 3 RMS(Cart)= 0.00011058 RMS(Int)= 0.00143386 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00143386 Iteration 1 RMS(Cart)= 0.00042137 RMS(Int)= 0.00008350 Iteration 2 RMS(Cart)= 0.00006648 RMS(Int)= 0.00008888 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00009063 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00009093 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25737 0.00030 0.00000 -0.02756 -0.02756 3.22981 R2 2.76462 -0.00391 0.00000 0.00163 0.00163 2.76625 R3 2.74372 -0.05190 0.00000 0.00000 0.00000 2.74372 R4 3.90674 0.01405 0.00000 -0.06332 -0.06645 3.84029 R5 2.64262 0.00483 0.00000 0.00120 0.00115 2.64378 R6 2.65322 0.00665 0.00000 -0.00849 -0.00819 2.64503 R7 2.05761 -0.00012 0.00000 -0.00001 -0.00001 2.05761 R8 2.64992 -0.00225 0.00000 0.00124 0.00086 2.65077 R9 2.05189 0.00005 0.00000 0.00185 0.00185 2.05375 R10 2.66259 -0.02449 0.00000 0.00218 0.00157 2.66416 R11 2.81164 0.00924 0.00000 0.00528 0.00528 2.81692 R12 2.65560 -0.00471 0.00000 -0.00617 -0.00598 2.64962 R13 2.84450 -0.03322 0.00000 -0.00617 -0.00617 2.83832 R14 2.64160 0.00291 0.00000 0.00103 0.00159 2.64319 R15 2.05276 0.00018 0.00000 0.00271 0.00271 2.05547 R16 2.05584 -0.00003 0.00000 0.00051 0.00051 2.05635 R17 2.13106 -0.00064 0.00000 -0.01805 -0.01805 2.11302 R18 2.05091 0.00202 0.00000 0.01003 0.01275 2.06366 R19 2.07929 -0.00282 0.00000 0.01324 0.01324 2.09253 R20 2.15377 -0.00649 0.00000 -0.02492 -0.02492 2.12885 A1 1.85094 0.00593 0.00000 0.01565 0.01565 1.86660 A2 1.95263 -0.02650 0.00000 0.05804 0.06012 2.01275 A3 2.45952 -0.03034 0.00000 0.09761 0.09599 2.55551 A4 2.09697 0.00191 0.00000 0.00255 0.00085 2.09781 A5 2.09152 -0.00090 0.00000 -0.00021 0.00014 2.09166 A6 2.09116 -0.00098 0.00000 0.00146 0.00176 2.09292 A7 2.06539 -0.00581 0.00000 0.01892 0.01683 2.08222 A8 2.10801 0.00332 0.00000 -0.01270 -0.01160 2.09640 A9 2.10938 0.00252 0.00000 -0.00622 -0.00521 2.10417 A10 2.05968 0.00184 0.00000 0.02327 0.01895 2.07863 A11 2.16390 0.02654 0.00000 -0.05572 -0.05602 2.10788 A12 2.05040 -0.02759 0.00000 0.04550 0.04551 2.09591 A13 2.07668 0.01692 0.00000 0.00859 0.00558 2.08226 A14 2.13224 -0.07539 0.00000 -0.02732 -0.02646 2.10578 A15 2.06707 0.05877 0.00000 0.01340 0.01458 2.08164 A16 2.06223 -0.01075 0.00000 0.02374 0.02148 2.08371 A17 2.10305 0.00554 0.00000 -0.00281 -0.00344 2.09961 A18 2.11005 0.00548 0.00000 -0.01039 -0.01109 2.09896 A19 2.09302 -0.00089 0.00000 0.00196 0.00102 2.09404 A20 2.08953 0.00061 0.00000 0.00371 0.00415 2.09368 A21 2.10043 0.00029 0.00000 -0.00544 -0.00501 2.09542 A22 2.03472 -0.08972 0.00000 -0.03100 -0.03207 2.00265 A23 1.82735 0.01671 0.00000 0.03000 0.02924 1.85659 A24 1.83068 0.00957 0.00000 0.07098 0.07123 1.90191 A25 2.01774 0.02599 0.00000 -0.01071 -0.01089 2.00685 A26 1.84237 0.00118 0.00000 0.00888 0.00646 1.84883 A27 2.00644 0.00126 0.00000 -0.04705 -0.04669 1.95975 A28 1.77094 0.01142 0.00000 0.06140 0.06183 1.83277 A29 1.77407 0.00176 0.00000 0.01856 0.01949 1.79356 D1 -1.33550 0.02304 0.00000 -0.02895 -0.02474 -1.36024 D2 -1.17663 -0.01174 0.00000 -0.10684 -0.11105 -1.28768 D3 -1.03240 0.03078 0.00000 0.03754 0.03610 -0.99630 D4 0.98103 0.00662 0.00000 0.12929 0.12693 1.10796 D5 0.01251 -0.00005 0.00000 0.01024 0.00925 0.02176 D6 -3.09881 -0.00109 0.00000 0.01049 0.00881 -3.09000 D7 -3.03854 -0.00042 0.00000 -0.03827 -0.03845 -3.07700 D8 0.13332 -0.00146 0.00000 -0.03802 -0.03889 0.09444 D9 -0.24677 0.00407 0.00000 0.08857 0.08881 -0.15795 D10 2.91645 0.00360 0.00000 0.07654 0.07676 2.99321 D11 2.80430 0.00445 0.00000 0.13699 0.13647 2.94077 D12 -0.31566 0.00398 0.00000 0.12495 0.12442 -0.19125 D13 0.36222 -0.00610 0.00000 -0.13605 -0.13689 0.22533 D14 -2.92876 -0.00216 0.00000 -0.02659 -0.02970 -2.95846 D15 -2.80967 -0.00505 0.00000 -0.13642 -0.13657 -2.94624 D16 0.18253 -0.00111 0.00000 -0.02696 -0.02937 0.15316 D17 -0.51489 0.00372 0.00000 0.17541 0.17571 -0.33918 D18 2.49596 0.01108 0.00000 0.12823 0.12936 2.62532 D19 2.76626 -0.00449 0.00000 0.08184 0.07804 2.84431 D20 -0.50607 0.00288 0.00000 0.03466 0.03169 -0.47437 D21 -0.29753 -0.01309 0.00000 -0.25202 -0.25103 -0.54855 D22 1.60072 -0.00418 0.00000 -0.21352 -0.21333 1.38739 D23 2.69541 -0.00687 0.00000 -0.14479 -0.14498 2.55043 D24 -1.68953 0.00204 0.00000 -0.10629 -0.10728 -1.79681 D25 0.28110 -0.00266 0.00000 -0.07609 -0.07726 0.20384 D26 -2.72735 -0.00543 0.00000 -0.16416 -0.16489 -2.89223 D27 -2.73467 0.00028 0.00000 -0.02761 -0.02847 -2.76314 D28 0.54007 -0.00249 0.00000 -0.11568 -0.11609 0.42397 D29 0.97981 -0.01928 0.00000 -0.04330 -0.04481 0.93500 D30 -1.03176 0.00109 0.00000 -0.11217 -0.11232 -1.14408 D31 -3.05287 -0.02038 0.00000 -0.16434 -0.16309 3.06723 D32 -2.29183 -0.01490 0.00000 -0.09055 -0.09179 -2.38361 D33 1.97979 0.00548 0.00000 -0.15942 -0.15930 1.82049 D34 -0.04132 -0.01599 0.00000 -0.21159 -0.21007 -0.25139 D35 0.09687 -0.00033 0.00000 -0.05353 -0.05320 0.04367 D36 -3.06648 0.00015 0.00000 -0.04130 -0.04102 -3.10750 D37 3.10476 0.00246 0.00000 0.03553 0.03500 3.13976 D38 -0.05859 0.00293 0.00000 0.04776 0.04717 -0.01142 Item Value Threshold Converged? Maximum Force 0.080045 0.000450 NO RMS Force 0.017790 0.000300 NO Maximum Displacement 0.418705 0.001800 NO RMS Displacement 0.126620 0.001200 NO Predicted change in Energy=-1.685827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.301223 -0.256139 0.037938 2 8 0 1.718841 1.308950 -0.326048 3 8 0 2.860735 -0.199619 1.389442 4 6 0 -2.962119 -0.856643 0.247191 5 6 0 -1.699223 -1.425970 0.442724 6 6 0 -0.553302 -0.670381 0.153588 7 6 0 -0.682967 0.717006 -0.060678 8 6 0 -1.939396 1.246417 -0.387852 9 6 0 -3.077586 0.444100 -0.256663 10 1 0 -3.856051 -1.412569 0.525398 11 1 0 -1.611489 -2.452577 0.788423 12 1 0 -2.023608 2.257295 -0.780461 13 1 0 -4.054156 0.833337 -0.537597 14 6 0 0.442995 1.652343 0.275908 15 6 0 0.793663 -1.308272 0.124932 16 1 0 0.604062 1.644013 1.382375 17 1 0 0.271634 2.696492 0.005821 18 1 0 0.873567 -2.152805 0.836646 19 1 0 0.852677 -1.820467 -0.876697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.709139 0.000000 3 O 1.463835 2.553940 0.000000 4 C 5.301619 5.189392 5.970096 0.000000 5 C 4.187592 4.444543 4.815956 1.399026 0.000000 6 C 2.886743 3.051301 3.661229 2.417820 1.402730 7 C 3.140402 2.487871 3.937114 2.786699 2.424569 8 C 4.519051 3.659294 5.318933 2.423243 2.808771 9 C 5.432192 4.874269 6.195780 1.399690 2.426147 10 H 6.283866 6.261873 6.879901 1.088838 2.158453 11 H 4.549383 5.146089 5.043593 2.159661 1.086796 12 H 5.068658 3.887387 5.882322 3.410789 3.894593 13 H 6.473719 5.796417 7.252323 2.159738 3.407522 14 C 2.674312 1.451914 3.242713 4.229732 3.754056 15 C 1.840459 2.812328 2.664748 3.784813 2.515815 16 H 2.880702 2.067296 2.914035 4.501063 3.951312 17 H 3.583056 2.032195 4.123749 4.810425 4.590192 18 H 2.504692 3.748346 2.840661 4.091452 2.702353 19 H 2.319907 3.293434 3.434361 4.092035 2.899775 6 7 8 9 10 6 C 0.000000 7 C 1.409810 0.000000 8 C 2.426629 1.402118 0.000000 9 C 2.789692 2.418075 1.398714 0.000000 10 H 3.405472 3.866140 3.402617 2.159826 0.000000 11 H 2.167717 3.410187 3.895344 3.410627 2.487741 12 H 3.406690 2.165156 1.087707 2.161692 4.304767 13 H 3.872322 3.406743 2.159923 1.088172 2.492649 14 C 2.530339 1.501977 2.506220 3.760049 5.285615 15 C 1.490651 2.513291 3.776108 4.266496 4.668093 16 H 2.864582 2.144338 3.124255 4.204851 5.474460 17 H 3.469609 2.198648 2.673266 4.044681 5.847404 18 H 2.167972 3.385823 4.578959 4.852921 4.797302 19 H 2.088292 3.076176 4.176173 4.578173 4.929946 11 12 13 14 15 11 H 0.000000 12 H 4.981378 0.000000 13 H 4.303740 2.491940 0.000000 14 C 4.618868 2.750638 4.642943 0.000000 15 C 2.744888 4.633575 5.341046 2.985130 0.000000 16 H 4.695050 3.458124 5.103183 1.118160 3.214514 17 H 5.538188 2.465618 4.741214 1.092044 4.040400 18 H 2.503536 5.518844 5.923515 3.870267 1.107320 19 H 3.040445 4.991034 5.588799 3.681949 1.126538 16 17 18 19 16 H 0.000000 17 H 1.764404 0.000000 18 H 3.845293 4.956639 0.000000 19 H 4.143410 4.638898 1.745403 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 16 0 2.202172 -0.280562 -0.367111 2 8 0 1.629383 1.329735 -0.370834 3 8 0 2.875542 -0.490986 0.915506 4 6 0 -3.037523 -0.870465 0.184956 5 6 0 -1.776865 -1.476394 0.155562 6 6 0 -0.641506 -0.687796 -0.082610 7 6 0 -0.754981 0.715763 -0.013971 8 6 0 -2.021341 1.307969 -0.121485 9 6 0 -3.163539 0.504048 -0.047353 10 1 0 -3.917930 -1.462970 0.428655 11 1 0 -1.685200 -2.551137 0.288417 12 1 0 -2.113861 2.376336 -0.303522 13 1 0 -4.150630 0.947670 -0.161228 14 6 0 0.417970 1.559714 0.395745 15 6 0 0.682199 -1.318220 -0.351701 16 1 0 0.672079 1.336116 1.461444 17 1 0 0.249849 2.637661 0.347521 18 1 0 0.801561 -2.285141 0.174583 19 1 0 0.643501 -1.627242 -1.434335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350295 0.6855246 0.5642463 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 340.1371968133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006456 -0.000664 -0.005161 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.631044802612E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-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 16 -0.002320393 0.006246819 0.007547141 2 8 -0.019912666 -0.008936372 0.003163299 3 8 -0.001514429 -0.001657497 -0.000568677 4 6 0.000374583 0.001272411 0.003616237 5 6 -0.001567426 0.000126673 -0.008776039 6 6 0.010845483 0.006285452 0.014500625 7 6 -0.000096634 0.003228477 0.000185894 8 6 -0.000108552 -0.004649169 -0.002277106 9 6 -0.000305330 -0.000307312 -0.001047542 10 1 -0.000200967 -0.001226119 -0.002822013 11 1 0.000234844 -0.000299382 -0.000618701 12 1 -0.000416422 0.001682673 0.003726757 13 1 -0.000180509 0.000657174 0.001460300 14 6 0.016548659 -0.007009824 0.001631990 15 6 -0.003237015 -0.004722186 -0.018533766 16 1 -0.001341696 -0.000008303 -0.000373690 17 1 0.000547221 0.004284029 -0.007377333 18 1 0.003955347 0.007377430 0.004297929 19 1 -0.001304098 -0.002344972 0.002264695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019912666 RMS 0.005924604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027746867 RMS 0.005927404 Search for a saddle point. Step number 48 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 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 --- -0.06897 0.00715 0.01190 0.01543 0.02218 Eigenvalues --- 0.02438 0.02676 0.02726 0.03086 0.03652 Eigenvalues --- 0.04209 0.04790 0.06171 0.08098 0.08830 Eigenvalues --- 0.09222 0.10796 0.10947 0.11039 0.11128 Eigenvalues --- 0.13058 0.14466 0.15091 0.15610 0.16310 Eigenvalues --- 0.16542 0.17218 0.19582 0.22097 0.25072 Eigenvalues --- 0.25837 0.27373 0.27509 0.27734 0.28191 Eigenvalues --- 0.28719 0.29138 0.29336 0.32135 0.35831 Eigenvalues --- 0.38217 0.45722 0.47729 0.51707 0.52334 Eigenvalues --- 0.53019 0.68000 0.86319 1.30565 6.53885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D33 D29 1 0.37437 0.33774 0.30838 0.27175 0.24219 D28 D21 D20 R4 D38 1 0.22378 -0.22064 -0.19671 0.19464 -0.19317 RFO step: Lambda0=5.257822620D-05 Lambda=-1.13623402D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10321328 RMS(Int)= 0.02021672 Iteration 2 RMS(Cart)= 0.02312431 RMS(Int)= 0.00132168 Iteration 3 RMS(Cart)= 0.00114733 RMS(Int)= 0.00080186 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00080186 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080186 Iteration 1 RMS(Cart)= 0.00010444 RMS(Int)= 0.00002056 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002232 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22981 -0.00402 0.00000 -0.04562 -0.04562 3.18419 R2 2.76625 -0.00117 0.00000 0.00282 0.00282 2.76907 R3 2.74372 -0.02775 0.00000 0.00000 0.00000 2.74372 R4 3.84029 0.00266 0.00000 -0.01721 -0.01792 3.82238 R5 2.64378 0.00073 0.00000 -0.00278 -0.00266 2.64112 R6 2.64503 0.00125 0.00000 -0.00454 -0.00442 2.64062 R7 2.05761 0.00007 0.00000 0.00075 0.00075 2.05836 R8 2.65077 -0.00099 0.00000 0.00147 0.00143 2.65220 R9 2.05375 0.00010 0.00000 0.00265 0.00265 2.05640 R10 2.66416 -0.00715 0.00000 -0.00897 -0.00922 2.65494 R11 2.81692 -0.00043 0.00000 -0.01284 -0.01284 2.80408 R12 2.64962 -0.00174 0.00000 -0.00142 -0.00146 2.64816 R13 2.83832 -0.00950 0.00000 -0.00578 -0.00578 2.83254 R14 2.64319 0.00017 0.00000 -0.00064 -0.00055 2.64264 R15 2.05547 0.00025 0.00000 0.00297 0.00297 2.05843 R16 2.05635 0.00002 0.00000 0.00081 0.00081 2.05715 R17 2.11302 -0.00056 0.00000 -0.00854 -0.00854 2.10448 R18 2.06366 0.00581 0.00000 0.00801 0.00856 2.07223 R19 2.09253 -0.00258 0.00000 0.00468 0.00468 2.09721 R20 2.12885 -0.00102 0.00000 -0.02045 -0.02045 2.10840 A1 1.86660 0.00353 0.00000 0.03962 0.03962 1.90622 A2 2.01275 -0.00976 0.00000 0.04375 0.04393 2.05668 A3 2.55551 -0.01100 0.00000 0.05409 0.05396 2.60947 A4 2.09781 0.00013 0.00000 -0.00183 -0.00286 2.09495 A5 2.09166 -0.00010 0.00000 0.00077 0.00088 2.09254 A6 2.09292 0.00003 0.00000 0.00266 0.00277 2.09570 A7 2.08222 -0.00088 0.00000 0.01544 0.01445 2.09667 A8 2.09640 0.00064 0.00000 -0.00795 -0.00744 2.08896 A9 2.10417 0.00021 0.00000 -0.00733 -0.00686 2.09731 A10 2.07863 -0.00021 0.00000 0.00748 0.00362 2.08224 A11 2.10788 0.00616 0.00000 -0.03108 -0.03255 2.07533 A12 2.09591 -0.00572 0.00000 0.02833 0.02644 2.12234 A13 2.08226 0.00417 0.00000 0.00879 0.00722 2.08948 A14 2.10578 -0.01402 0.00000 0.00299 0.00360 2.10938 A15 2.08164 0.01006 0.00000 -0.00981 -0.00890 2.07274 A16 2.08371 -0.00234 0.00000 0.01148 0.01037 2.09408 A17 2.09961 0.00115 0.00000 -0.00442 -0.00400 2.09562 A18 2.09896 0.00130 0.00000 -0.00605 -0.00565 2.09331 A19 2.09404 -0.00066 0.00000 -0.00031 -0.00116 2.09288 A20 2.09368 0.00043 0.00000 0.00323 0.00364 2.09732 A21 2.09542 0.00022 0.00000 -0.00298 -0.00257 2.09285 A22 2.00265 -0.02145 0.00000 -0.03834 -0.03855 1.96409 A23 1.85659 0.00011 0.00000 0.02185 0.02181 1.87840 A24 1.90191 0.00513 0.00000 0.01138 0.01155 1.91346 A25 2.00685 0.00120 0.00000 0.00146 0.00128 2.00813 A26 1.84883 0.00086 0.00000 0.02584 0.02517 1.87400 A27 1.95975 0.00356 0.00000 -0.00824 -0.00846 1.95129 A28 1.83277 0.00082 0.00000 0.04454 0.04430 1.87708 A29 1.79356 0.00157 0.00000 0.03910 0.03862 1.83218 D1 -1.36024 0.00270 0.00000 0.04115 0.04193 -1.31831 D2 -1.28768 0.00137 0.00000 0.00809 0.00731 -1.28036 D3 -0.99630 -0.00108 0.00000 0.00521 0.00506 -0.99124 D4 1.10796 -0.00769 0.00000 0.01152 0.01086 1.11882 D5 0.02176 0.00073 0.00000 0.01934 0.01884 0.04059 D6 -3.09000 0.00187 0.00000 0.01358 0.01260 -3.07740 D7 -3.07700 -0.00094 0.00000 -0.02407 -0.02410 -3.10110 D8 0.09444 0.00020 0.00000 -0.02982 -0.03034 0.06409 D9 -0.15795 0.00057 0.00000 0.06326 0.06345 -0.09451 D10 2.99321 0.00084 0.00000 0.07145 0.07156 3.06478 D11 2.94077 0.00224 0.00000 0.10666 0.10642 3.04719 D12 -0.19125 0.00251 0.00000 0.11484 0.11453 -0.07672 D13 0.22533 -0.00145 0.00000 -0.12174 -0.12192 0.10341 D14 -2.95846 0.00457 0.00000 0.00795 0.00563 -2.95282 D15 -2.94624 -0.00258 0.00000 -0.11597 -0.11566 -3.06190 D16 0.15316 0.00343 0.00000 0.01372 0.01189 0.16506 D17 -0.33918 0.00013 0.00000 0.14540 0.14537 -0.19382 D18 2.62532 0.00256 0.00000 0.15717 0.15752 2.78284 D19 2.84431 -0.00613 0.00000 0.01808 0.01573 2.86004 D20 -0.47437 -0.00370 0.00000 0.02986 0.02788 -0.44649 D21 -0.54855 -0.01109 0.00000 -0.37211 -0.37209 -0.92064 D22 1.38739 -0.00723 0.00000 -0.30598 -0.30557 1.08183 D23 2.55043 -0.00488 0.00000 -0.24166 -0.24208 2.30835 D24 -1.79681 -0.00102 0.00000 -0.17553 -0.17555 -1.97236 D25 0.20384 0.00078 0.00000 -0.06199 -0.06276 0.14107 D26 -2.89223 -0.00192 0.00000 -0.08742 -0.08769 -2.97993 D27 -2.76314 0.00084 0.00000 -0.07488 -0.07590 -2.83904 D28 0.42397 -0.00186 0.00000 -0.10031 -0.10083 0.32314 D29 0.93500 -0.01430 0.00000 -0.02523 -0.02561 0.90940 D30 -1.14408 -0.00418 0.00000 -0.03643 -0.03637 -1.18045 D31 3.06723 -0.00975 0.00000 -0.07862 -0.07832 2.98891 D32 -2.38361 -0.01246 0.00000 -0.01160 -0.01196 -2.39558 D33 1.82049 -0.00234 0.00000 -0.02279 -0.02273 1.79776 D34 -0.25139 -0.00791 0.00000 -0.06498 -0.06467 -0.31606 D35 0.04367 -0.00084 0.00000 -0.04026 -0.04019 0.00348 D36 -3.10750 -0.00111 0.00000 -0.04842 -0.04826 3.12742 D37 3.13976 0.00186 0.00000 -0.01481 -0.01525 3.12451 D38 -0.01142 0.00159 0.00000 -0.02296 -0.02332 -0.03473 Item Value Threshold Converged? Maximum Force 0.016672 0.000450 NO RMS Force 0.004991 0.000300 NO Maximum Displacement 0.409234 0.001800 NO RMS Displacement 0.115512 0.001200 NO Predicted change in Energy=-8.495289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.279651 -0.268292 -0.035168 2 8 0 1.682089 1.268514 -0.382107 3 8 0 2.882497 -0.261226 1.300388 4 6 0 -2.960045 -0.880620 0.171039 5 6 0 -1.692834 -1.438176 0.362462 6 6 0 -0.544191 -0.646749 0.207426 7 6 0 -0.684947 0.732960 -0.017137 8 6 0 -1.947442 1.263044 -0.315263 9 6 0 -3.084531 0.454300 -0.222773 10 1 0 -3.850052 -1.488320 0.329232 11 1 0 -1.600274 -2.493679 0.610507 12 1 0 -2.042082 2.299227 -0.637583 13 1 0 -4.066167 0.870782 -0.441815 14 6 0 0.446008 1.676506 0.261090 15 6 0 0.783727 -1.308167 0.175925 16 1 0 0.635178 1.720841 1.357651 17 1 0 0.289002 2.704813 -0.085916 18 1 0 0.935025 -1.970845 1.053203 19 1 0 0.798887 -1.990402 -0.706769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.684999 0.000000 3 O 1.465327 2.571357 0.000000 4 C 5.279383 5.145304 5.982841 0.000000 5 C 4.160213 4.389835 4.816490 1.397618 0.000000 6 C 2.859400 2.995347 3.617374 2.427420 1.403485 7 C 3.129165 2.454155 3.930768 2.795554 2.423584 8 C 4.504638 3.630151 5.316206 2.420154 2.796556 9 C 5.415883 4.838284 6.199792 1.397353 2.420907 10 H 6.260552 6.221794 6.912027 1.089237 2.158057 11 H 4.519188 5.090509 5.055197 2.155011 1.088200 12 H 5.062849 3.872607 5.879042 3.407045 3.884617 13 H 6.460051 5.762309 7.252631 2.160209 3.407471 14 C 2.689285 1.451914 3.281985 4.260070 3.779704 15 C 1.834037 2.785272 2.601027 3.768109 2.486976 16 H 2.932727 2.080236 2.997050 4.593613 4.048386 17 H 3.578354 2.022715 4.176774 4.845375 4.614441 18 H 2.427191 3.621004 2.603180 4.139852 2.768845 19 H 2.368411 3.392047 3.370484 4.016433 2.767106 6 7 8 9 10 6 C 0.000000 7 C 1.404933 0.000000 8 C 2.426855 1.401343 0.000000 9 C 2.801911 2.424447 1.398424 0.000000 10 H 3.413472 3.882260 3.406655 2.159747 0.000000 11 H 2.165394 3.412178 3.884655 3.404109 2.480194 12 H 3.411231 2.163322 1.089277 2.159288 4.306856 13 H 3.889567 3.410571 2.158444 1.088598 2.491302 14 C 2.526042 1.498916 2.496345 3.767309 5.336375 15 C 1.483857 2.521998 3.783077 4.269504 4.639812 16 H 2.884340 2.146785 3.110973 4.235340 5.610138 17 H 3.466010 2.200343 2.670764 4.057617 5.906477 18 H 2.157928 3.328738 4.543056 4.864800 4.863530 19 H 2.108320 3.177113 4.275571 4.614299 4.789364 11 12 13 14 15 11 H 0.000000 12 H 4.972411 0.000000 13 H 4.302047 2.485096 0.000000 14 C 4.658305 2.717717 4.637132 0.000000 15 C 2.697732 4.654061 5.352653 3.004926 0.000000 16 H 4.828835 3.388689 5.105226 1.113642 3.254755 17 H 5.574825 2.429565 4.738969 1.096576 4.051829 18 H 2.626228 5.473157 5.943219 3.764273 1.109797 19 H 2.782890 5.145562 5.650250 3.808870 1.115717 16 17 18 19 16 H 0.000000 17 H 1.780990 0.000000 18 H 3.716335 4.855586 0.000000 19 H 4.249936 4.763453 1.765338 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 16 0 2.187350 -0.269260 -0.389926 2 8 0 1.590497 1.306236 -0.418249 3 8 0 2.888944 -0.496569 0.876281 4 6 0 -3.031284 -0.892646 0.109204 5 6 0 -1.762514 -1.478754 0.103091 6 6 0 -0.616046 -0.675821 -0.000251 7 6 0 -0.750802 0.722324 0.029235 8 6 0 -2.023340 1.299940 -0.074545 9 6 0 -3.163274 0.490808 -0.036504 10 1 0 -3.916654 -1.515973 0.227610 11 1 0 -1.668766 -2.561589 0.156565 12 1 0 -2.125061 2.376686 -0.204134 13 1 0 -4.151688 0.941960 -0.103917 14 6 0 0.413085 1.599686 0.379023 15 6 0 0.694797 -1.325578 -0.247911 16 1 0 0.684866 1.451901 1.448832 17 1 0 0.247198 2.673157 0.228625 18 1 0 0.900818 -2.131295 0.486953 19 1 0 0.632435 -1.843784 -1.234013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3425761 0.6912997 0.5657994 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 340.6634639650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004410 -0.000920 -0.002202 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710768110247E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000295252 0.003752784 0.003980961 2 8 -0.015380467 -0.001038411 0.003750242 3 8 0.000981374 0.000767270 0.000057374 4 6 0.000424717 -0.000718188 0.001458559 5 6 -0.002547647 -0.000881489 -0.003809190 6 6 0.003491266 0.000137071 -0.001560421 7 6 -0.002083711 0.005789436 0.004746831 8 6 -0.002060042 -0.002067245 -0.000771994 9 6 -0.000002100 0.001927131 -0.000551150 10 1 0.000084628 -0.000262430 -0.000979702 11 1 0.000221172 0.000075563 0.000253590 12 1 -0.000301324 0.000608188 0.002468024 13 1 0.000067347 -0.000095684 0.000046740 14 6 0.015804504 -0.007426783 -0.001825149 15 6 0.001521036 -0.004050815 -0.004678132 16 1 0.000132081 0.000245155 -0.000167233 17 1 0.000273290 0.002414357 -0.005112844 18 1 0.000047552 0.002162885 0.001546058 19 1 -0.000378424 -0.001338798 0.001147436 ------------------------------------------------------------------- Cartesian Forces: Max 0.015804504 RMS 0.003734889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015225203 RMS 0.002833199 Search for a saddle point. Step number 49 out of a maximum of 97 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 --- -0.06843 0.00758 0.01210 0.01521 0.02223 Eigenvalues --- 0.02497 0.02678 0.02728 0.03093 0.03674 Eigenvalues --- 0.04285 0.04836 0.06203 0.08146 0.08843 Eigenvalues --- 0.09198 0.10714 0.10956 0.11042 0.11127 Eigenvalues --- 0.13086 0.14374 0.15144 0.15639 0.16295 Eigenvalues --- 0.16615 0.17234 0.19619 0.22097 0.25220 Eigenvalues --- 0.25837 0.27390 0.27522 0.27744 0.28117 Eigenvalues --- 0.28656 0.29141 0.29373 0.32209 0.35706 Eigenvalues --- 0.38165 0.45739 0.47685 0.51860 0.52423 Eigenvalues --- 0.53055 0.67995 0.86294 1.31231 6.56612 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D33 D29 1 0.38229 0.34371 0.31027 0.27169 0.24797 D28 D20 R4 D38 D32 1 0.24500 -0.20984 0.20242 -0.18980 0.17594 RFO step: Lambda0=8.557222907D-04 Lambda=-4.16291220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09741741 RMS(Int)= 0.00901835 Iteration 2 RMS(Cart)= 0.01043893 RMS(Int)= 0.00040748 Iteration 3 RMS(Cart)= 0.00024353 RMS(Int)= 0.00032372 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00032372 Iteration 1 RMS(Cart)= 0.00005844 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001296 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18419 -0.00305 0.00000 -0.03418 -0.03418 3.15000 R2 2.76907 0.00046 0.00000 0.00358 0.00358 2.77265 R3 2.74372 -0.01523 0.00000 0.00000 0.00000 2.74372 R4 3.82238 -0.00216 0.00000 0.04397 0.04357 3.86595 R5 2.64112 -0.00052 0.00000 -0.00862 -0.00866 2.63246 R6 2.64062 0.00048 0.00000 0.00704 0.00701 2.64762 R7 2.05836 -0.00007 0.00000 -0.00060 -0.00060 2.05776 R8 2.65220 0.00208 0.00000 0.01194 0.01191 2.66411 R9 2.05640 0.00000 0.00000 0.00175 0.00175 2.05815 R10 2.65494 0.00356 0.00000 -0.00494 -0.00494 2.65000 R11 2.80408 0.00255 0.00000 0.01176 0.01176 2.81585 R12 2.64816 0.00155 0.00000 0.00809 0.00818 2.65633 R13 2.83254 0.00046 0.00000 -0.00603 -0.00603 2.82651 R14 2.64264 -0.00107 0.00000 -0.00833 -0.00831 2.63433 R15 2.05843 -0.00013 0.00000 0.00209 0.00209 2.06052 R16 2.05715 -0.00011 0.00000 -0.00043 -0.00043 2.05673 R17 2.10448 -0.00013 0.00000 -0.00124 -0.00124 2.10324 R18 2.07223 0.00557 0.00000 0.00349 0.00378 2.07601 R19 2.09721 -0.00006 0.00000 0.00532 0.00532 2.10253 R20 2.10840 -0.00009 0.00000 -0.02301 -0.02301 2.08538 A1 1.90622 -0.00144 0.00000 -0.00808 -0.00808 1.89814 A2 2.05668 -0.00221 0.00000 0.02109 0.02113 2.07782 A3 2.60947 -0.00112 0.00000 0.00989 0.00986 2.61932 A4 2.09495 0.00015 0.00000 -0.00481 -0.00520 2.08975 A5 2.09254 -0.00009 0.00000 0.00556 0.00574 2.09827 A6 2.09570 -0.00006 0.00000 -0.00075 -0.00058 2.09512 A7 2.09667 0.00109 0.00000 0.01176 0.01133 2.10800 A8 2.08896 -0.00031 0.00000 0.00268 0.00287 2.09183 A9 2.09731 -0.00078 0.00000 -0.01418 -0.01401 2.08331 A10 2.08224 -0.00136 0.00000 -0.00076 -0.00153 2.08072 A11 2.07533 -0.00265 0.00000 -0.03133 -0.03138 2.04396 A12 2.12234 0.00393 0.00000 0.02815 0.02777 2.15011 A13 2.08948 -0.00116 0.00000 -0.00533 -0.00601 2.08347 A14 2.10938 0.00373 0.00000 -0.00021 -0.00046 2.10893 A15 2.07274 -0.00230 0.00000 0.01250 0.01239 2.08513 A16 2.09408 0.00149 0.00000 0.01357 0.01336 2.10744 A17 2.09562 -0.00070 0.00000 -0.01276 -0.01267 2.08295 A18 2.09331 -0.00077 0.00000 -0.00094 -0.00086 2.09245 A19 2.09288 -0.00020 0.00000 -0.00302 -0.00335 2.08953 A20 2.09732 0.00003 0.00000 -0.00074 -0.00057 2.09675 A21 2.09285 0.00017 0.00000 0.00370 0.00386 2.09671 A22 1.96409 -0.00137 0.00000 -0.05167 -0.05190 1.91220 A23 1.87840 -0.00315 0.00000 -0.01623 -0.01593 1.86247 A24 1.91346 0.00458 0.00000 0.03551 0.03522 1.94868 A25 2.00813 -0.00485 0.00000 -0.01144 -0.01168 1.99645 A26 1.87400 0.00002 0.00000 0.01577 0.01567 1.88967 A27 1.95129 -0.00186 0.00000 -0.03482 -0.03480 1.91650 A28 1.87708 0.00084 0.00000 0.06453 0.06456 1.94163 A29 1.83218 0.00054 0.00000 0.03748 0.03753 1.86971 D1 -1.31831 -0.00424 0.00000 0.02721 0.02731 -1.29099 D2 -1.28036 0.00153 0.00000 0.04717 0.04706 -1.23330 D3 -0.99124 -0.00916 0.00000 -0.04489 -0.04541 -1.03665 D4 1.11882 -0.00642 0.00000 -0.04350 -0.04308 1.07574 D5 0.04059 0.00011 0.00000 0.01137 0.01112 0.05171 D6 -3.07740 0.00013 0.00000 -0.00120 -0.00177 -3.07917 D7 -3.10110 -0.00036 0.00000 0.00157 0.00153 -3.09957 D8 0.06409 -0.00034 0.00000 -0.01101 -0.01135 0.05274 D9 -0.09451 0.00019 0.00000 0.04147 0.04155 -0.05296 D10 3.06478 -0.00003 0.00000 0.04536 0.04540 3.11018 D11 3.04719 0.00067 0.00000 0.05129 0.05112 3.09830 D12 -0.07672 0.00044 0.00000 0.05518 0.05497 -0.02174 D13 0.10341 -0.00028 0.00000 -0.06791 -0.06805 0.03536 D14 -2.95282 0.00057 0.00000 -0.01782 -0.01896 -2.97179 D15 -3.06190 -0.00029 0.00000 -0.05504 -0.05500 -3.11690 D16 0.16506 0.00055 0.00000 -0.00496 -0.00592 0.15914 D17 -0.19382 0.00024 0.00000 0.07403 0.07393 -0.11988 D18 2.78284 0.00196 0.00000 0.12443 0.12417 2.90702 D19 2.86004 -0.00096 0.00000 0.01949 0.01860 2.87864 D20 -0.44649 0.00075 0.00000 0.06989 0.06884 -0.37764 D21 -0.92064 -0.00274 0.00000 -0.27407 -0.27406 -1.19471 D22 1.08183 -0.00259 0.00000 -0.20976 -0.20979 0.87204 D23 2.30835 -0.00160 0.00000 -0.22123 -0.22120 2.08715 D24 -1.97236 -0.00144 0.00000 -0.15691 -0.15693 -2.12929 D25 0.14107 0.00033 0.00000 -0.02076 -0.02113 0.11994 D26 -2.97993 -0.00061 0.00000 -0.01326 -0.01341 -2.99333 D27 -2.83904 -0.00192 0.00000 -0.06894 -0.06950 -2.90854 D28 0.32314 -0.00286 0.00000 -0.06145 -0.06178 0.26137 D29 0.90940 -0.00570 0.00000 0.00552 0.00492 0.91431 D30 -1.18045 -0.00395 0.00000 0.03527 0.03538 -1.14507 D31 2.98891 -0.00407 0.00000 -0.00437 -0.00433 2.98458 D32 -2.39558 -0.00390 0.00000 0.05381 0.05350 -2.34208 D33 1.79776 -0.00216 0.00000 0.08355 0.08396 1.88172 D34 -0.31606 -0.00227 0.00000 0.04391 0.04426 -0.27181 D35 0.00348 -0.00050 0.00000 -0.03646 -0.03643 -0.03295 D36 3.12742 -0.00028 0.00000 -0.04038 -0.04033 3.08710 D37 3.12451 0.00044 0.00000 -0.04409 -0.04433 3.08018 D38 -0.03473 0.00066 0.00000 -0.04801 -0.04823 -0.08296 Item Value Threshold Converged? Maximum Force 0.009454 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.356514 0.001800 NO RMS Displacement 0.100381 0.001200 NO Predicted change in Energy=-2.239686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230263 -0.293739 -0.129154 2 8 0 1.618872 1.222004 -0.456740 3 8 0 2.924547 -0.253276 1.162772 4 6 0 -2.963054 -0.896745 0.096267 5 6 0 -1.696362 -1.441859 0.293480 6 6 0 -0.545621 -0.628841 0.245530 7 6 0 -0.690238 0.750537 0.038408 8 6 0 -1.960186 1.273361 -0.261247 9 6 0 -3.093645 0.463179 -0.214418 10 1 0 -3.848589 -1.525660 0.173979 11 1 0 -1.588400 -2.509914 0.477331 12 1 0 -2.051211 2.318433 -0.558685 13 1 0 -4.077957 0.889506 -0.398616 14 6 0 0.453308 1.685255 0.274638 15 6 0 0.774495 -1.319952 0.244194 16 1 0 0.741804 1.717870 1.349090 17 1 0 0.275572 2.714575 -0.065633 18 1 0 0.948143 -1.803038 1.231302 19 1 0 0.807760 -2.117187 -0.518110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.666910 0.000000 3 O 1.467222 2.550305 0.000000 4 C 5.233064 5.078282 6.017917 0.000000 5 C 4.112807 4.318538 4.849866 1.393036 0.000000 6 C 2.821030 2.933230 3.608939 2.436808 1.409789 7 C 3.106109 2.408202 3.916440 2.807593 2.425686 8 C 4.475837 3.584761 5.312162 2.417213 2.783837 9 C 5.378122 4.779367 6.215190 1.401061 2.416512 10 H 6.209827 6.151471 6.962186 1.088920 2.157170 11 H 4.456618 5.008622 5.092047 2.153415 1.089127 12 H 5.033782 3.831717 5.859630 3.405553 3.871938 13 H 6.423887 5.706820 7.264912 2.163010 3.403859 14 C 2.690174 1.451914 3.264002 4.286031 3.794770 15 C 1.819825 2.768722 2.569885 3.764340 2.474354 16 H 2.906421 2.067885 2.946947 4.704439 4.128299 17 H 3.588148 2.045773 4.163434 4.853508 4.614481 18 H 2.402635 3.528490 2.512495 4.172185 2.829022 19 H 2.345157 3.436840 3.283339 4.010733 2.717605 6 7 8 9 10 6 C 0.000000 7 C 1.402319 0.000000 8 C 2.424086 1.405670 0.000000 9 C 2.810069 2.433694 1.394029 0.000000 10 H 3.423303 3.895464 3.404410 2.162469 0.000000 11 H 2.163228 3.410263 3.872582 3.403463 2.483793 12 H 3.405876 2.160339 1.090381 2.155727 4.306323 13 H 3.898424 3.418618 2.156657 1.088372 2.492690 14 C 2.520664 1.495727 2.506348 3.783321 5.369024 15 C 1.490081 2.544546 3.802529 4.283969 4.628190 16 H 2.895230 2.168954 3.176716 4.327756 5.742219 17 H 3.456822 2.191132 2.667204 4.054941 5.919942 18 H 2.140517 3.260066 4.488909 4.854060 4.919705 19 H 2.151734 3.282919 4.384441 4.687375 4.744521 11 12 13 14 15 11 H 0.000000 12 H 4.959886 0.000000 13 H 4.303631 2.484986 0.000000 14 C 4.670022 2.714398 4.649607 0.000000 15 C 2.655868 4.676225 5.370401 3.022476 0.000000 16 H 4.905505 3.435289 5.193338 1.112987 3.232682 17 H 5.573553 2.411213 4.732333 1.098578 4.077049 18 H 2.739014 5.402472 5.930270 3.650788 1.112613 19 H 2.624257 5.277319 5.738007 3.900340 1.103538 16 17 18 19 16 H 0.000000 17 H 1.792271 0.000000 18 H 3.528915 4.747970 0.000000 19 H 4.265964 4.881996 1.782930 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 16 0 2.151347 -0.280198 -0.422550 2 8 0 1.537391 1.268583 -0.476643 3 8 0 2.926473 -0.437497 0.813240 4 6 0 -3.023670 -0.903130 0.042334 5 6 0 -1.753195 -1.473667 0.072797 6 6 0 -0.598798 -0.664428 0.074723 7 6 0 -0.740838 0.730608 0.088771 8 6 0 -2.021302 1.294685 -0.045905 9 6 0 -3.158491 0.488395 -0.049618 10 1 0 -3.909469 -1.535301 0.080612 11 1 0 -1.645732 -2.557408 0.085333 12 1 0 -2.119313 2.372946 -0.175051 13 1 0 -4.147674 0.939148 -0.103403 14 6 0 0.425735 1.616962 0.389907 15 6 0 0.710786 -1.349171 -0.116215 16 1 0 0.782052 1.485524 1.436091 17 1 0 0.238304 2.686285 0.221700 18 1 0 0.941204 -1.976887 0.773048 19 1 0 0.686801 -2.021359 -0.991078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3603575 0.6973396 0.5697878 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 341.2769026996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008148 -0.002092 -0.001611 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726333602697E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007633088 0.003902463 0.003154023 2 8 -0.012132935 0.008046639 0.000120724 3 8 0.002819336 0.000639006 0.000520347 4 6 0.000135705 0.001028290 0.000806065 5 6 0.000091262 -0.000668064 -0.000916478 6 6 0.000577047 -0.007810371 -0.011081947 7 6 -0.005710001 0.002452153 0.007057341 8 6 0.000593193 0.000870556 -0.000424584 9 6 0.000031711 0.000095942 0.000646104 10 1 0.000089703 -0.000123169 -0.000409614 11 1 -0.000430672 0.000086563 0.000404628 12 1 -0.000649653 0.000543928 0.002746091 13 1 0.000144616 -0.000311258 -0.001097205 14 6 0.014266694 -0.009718311 -0.002027864 15 6 -0.003197638 0.004679797 0.005007976 16 1 -0.002309824 0.000834790 -0.000039616 17 1 0.002506681 0.001135265 -0.004515737 18 1 -0.000267065 -0.001374702 0.000153493 19 1 -0.004191247 -0.004309518 -0.000103748 ------------------------------------------------------------------- Cartesian Forces: Max 0.014266694 RMS 0.004236241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032739184 RMS 0.007067501 Search for a saddle point. Step number 50 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06826 0.00362 0.01201 0.01500 0.02235 Eigenvalues --- 0.02537 0.02683 0.02733 0.03101 0.03720 Eigenvalues --- 0.04459 0.04975 0.06202 0.08215 0.08838 Eigenvalues --- 0.09138 0.10638 0.10955 0.11040 0.11129 Eigenvalues --- 0.13078 0.14425 0.15172 0.15641 0.16405 Eigenvalues --- 0.16650 0.17185 0.19549 0.22084 0.25336 Eigenvalues --- 0.25812 0.27400 0.27528 0.27737 0.28003 Eigenvalues --- 0.28627 0.29145 0.29411 0.32386 0.35613 Eigenvalues --- 0.38134 0.45738 0.47728 0.51906 0.52447 Eigenvalues --- 0.53060 0.67994 0.86000 1.31162 6.56210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D28 D20 D34 1 0.37951 0.31525 0.29278 -0.26703 0.26698 D29 D24 D27 D33 D18 1 0.24316 0.21084 0.20407 0.20271 -0.18696 RFO step: Lambda0=4.195714145D-03 Lambda=-2.99724014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04840668 RMS(Int)= 0.00254216 Iteration 2 RMS(Cart)= 0.00299298 RMS(Int)= 0.00055867 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00055864 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055864 Iteration 1 RMS(Cart)= 0.00008239 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001894 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15000 0.00043 0.00000 0.01675 0.01675 3.16675 R2 2.77265 0.00181 0.00000 -0.00232 -0.00232 2.77033 R3 2.74372 0.00337 0.00000 0.00000 0.00000 2.74372 R4 3.86595 -0.01038 0.00000 0.06121 0.06036 3.92631 R5 2.63246 -0.00159 0.00000 0.00050 0.00051 2.63297 R6 2.64762 -0.00294 0.00000 0.00139 0.00140 2.64902 R7 2.05776 -0.00003 0.00000 -0.00077 -0.00077 2.05699 R8 2.66411 0.00111 0.00000 0.00026 0.00026 2.66437 R9 2.05815 -0.00006 0.00000 -0.00118 -0.00118 2.05697 R10 2.65000 0.00961 0.00000 0.00072 0.00071 2.65071 R11 2.81585 -0.00632 0.00000 -0.01161 -0.01161 2.80423 R12 2.65633 0.00164 0.00000 0.00048 0.00047 2.65680 R13 2.82651 0.01236 0.00000 -0.00529 -0.00529 2.82122 R14 2.63433 -0.00125 0.00000 0.00030 0.00030 2.63463 R15 2.06052 -0.00017 0.00000 -0.00099 -0.00099 2.05953 R16 2.05673 -0.00007 0.00000 -0.00042 -0.00042 2.05630 R17 2.10324 -0.00061 0.00000 0.00480 0.00480 2.10804 R18 2.07601 0.00731 0.00000 0.00267 0.00365 2.07966 R19 2.10253 0.00069 0.00000 -0.00239 -0.00239 2.10014 R20 2.08538 0.00306 0.00000 0.00378 0.00378 2.08917 A1 1.89814 -0.00008 0.00000 0.00505 0.00505 1.90318 A2 2.07782 0.00691 0.00000 -0.03762 -0.03621 2.04161 A3 2.61932 0.01206 0.00000 -0.05741 -0.05829 2.56103 A4 2.08975 -0.00020 0.00000 0.00022 0.00020 2.08995 A5 2.09827 0.00003 0.00000 0.00052 0.00052 2.09880 A6 2.09512 0.00017 0.00000 -0.00069 -0.00069 2.09443 A7 2.10800 0.00230 0.00000 -0.00410 -0.00413 2.10387 A8 2.09183 -0.00155 0.00000 0.00228 0.00229 2.09413 A9 2.08331 -0.00075 0.00000 0.00185 0.00186 2.08517 A10 2.08072 -0.00079 0.00000 0.00381 0.00373 2.08444 A11 2.04396 -0.00998 0.00000 0.02060 0.02064 2.06459 A12 2.15011 0.01101 0.00000 -0.02286 -0.02287 2.12724 A13 2.08347 -0.00587 0.00000 -0.00236 -0.00243 2.08104 A14 2.10893 0.02714 0.00000 -0.01491 -0.01489 2.09404 A15 2.08513 -0.02123 0.00000 0.01772 0.01777 2.10290 A16 2.10744 0.00440 0.00000 -0.00287 -0.00304 2.10440 A17 2.08295 -0.00187 0.00000 -0.00079 -0.00091 2.08204 A18 2.09245 -0.00251 0.00000 0.00291 0.00279 2.09524 A19 2.08953 0.00015 0.00000 0.00219 0.00216 2.09168 A20 2.09675 -0.00014 0.00000 -0.00180 -0.00179 2.09496 A21 2.09671 -0.00001 0.00000 -0.00044 -0.00042 2.09628 A22 1.91220 0.03274 0.00000 -0.00228 -0.00184 1.91036 A23 1.86247 -0.00808 0.00000 -0.01406 -0.01459 1.84787 A24 1.94868 -0.00002 0.00000 -0.00085 -0.00079 1.94789 A25 1.99645 -0.01257 0.00000 -0.00683 -0.00556 1.99089 A26 1.88967 0.00043 0.00000 -0.01634 -0.01756 1.87211 A27 1.91650 0.00007 0.00000 0.01335 0.01334 1.92984 A28 1.94163 -0.00661 0.00000 -0.00036 -0.00036 1.94128 A29 1.86971 -0.00060 0.00000 -0.00769 -0.00769 1.86202 D1 -1.29099 -0.01219 0.00000 0.03097 0.03378 -1.25721 D2 -1.23330 0.00611 0.00000 0.10586 0.10305 -1.13025 D3 -1.03665 -0.02030 0.00000 -0.06311 -0.06440 -1.10105 D4 1.07574 -0.00666 0.00000 -0.07378 -0.07490 1.00083 D5 0.05171 -0.00037 0.00000 0.00928 0.00926 0.06097 D6 -3.07917 -0.00078 0.00000 0.00645 0.00639 -3.07277 D7 -3.09957 -0.00039 0.00000 0.01559 0.01560 -3.08397 D8 0.05274 -0.00080 0.00000 0.01276 0.01273 0.06547 D9 -0.05296 -0.00005 0.00000 -0.00021 -0.00020 -0.05316 D10 3.11018 -0.00040 0.00000 0.00263 0.00262 3.11280 D11 3.09830 -0.00003 0.00000 -0.00652 -0.00652 3.09178 D12 -0.02174 -0.00039 0.00000 -0.00367 -0.00370 -0.02545 D13 0.03536 0.00059 0.00000 0.00258 0.00260 0.03795 D14 -2.97179 -0.00217 0.00000 -0.00796 -0.00816 -2.97994 D15 -3.11690 0.00099 0.00000 0.00539 0.00545 -3.11145 D16 0.15914 -0.00177 0.00000 -0.00514 -0.00530 0.15384 D17 -0.11988 0.00011 0.00000 -0.02326 -0.02328 -0.14317 D18 2.90702 -0.00091 0.00000 -0.01745 -0.01750 2.88952 D19 2.87864 0.00128 0.00000 -0.00837 -0.00851 2.87013 D20 -0.37764 0.00026 0.00000 -0.00256 -0.00272 -0.38037 D21 -1.19471 0.00186 0.00000 -0.00144 -0.00146 -1.19617 D22 0.87204 -0.00293 0.00000 -0.00269 -0.00271 0.86933 D23 2.08715 0.00006 0.00000 -0.01485 -0.01483 2.07232 D24 -2.12929 -0.00474 0.00000 -0.01610 -0.01608 -2.14536 D25 0.11994 -0.00022 0.00000 0.03239 0.03234 0.15228 D26 -2.99333 -0.00076 0.00000 0.06295 0.06290 -2.93043 D27 -2.90854 -0.00242 0.00000 0.02881 0.02870 -2.87984 D28 0.26137 -0.00296 0.00000 0.05936 0.05926 0.32063 D29 0.91431 0.00381 0.00000 0.07769 0.07741 0.99172 D30 -1.14507 -0.00708 0.00000 0.09708 0.09706 -1.04802 D31 2.98458 0.00210 0.00000 0.12500 0.12530 3.10988 D32 -2.34208 0.00380 0.00000 0.08220 0.08192 -2.26015 D33 1.88172 -0.00709 0.00000 0.10159 0.10157 1.98330 D34 -0.27181 0.00209 0.00000 0.12951 0.12982 -0.14199 D35 -0.03295 -0.00001 0.00000 -0.02089 -0.02090 -0.05384 D36 3.08710 0.00035 0.00000 -0.02376 -0.02374 3.06336 D37 3.08018 0.00055 0.00000 -0.05167 -0.05175 3.02842 D38 -0.08296 0.00090 0.00000 -0.05454 -0.05459 -0.13756 Item Value Threshold Converged? Maximum Force 0.032181 0.000450 NO RMS Force 0.007097 0.000300 NO Maximum Displacement 0.254270 0.001800 NO RMS Displacement 0.048439 0.001200 NO Predicted change in Energy= 5.976011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 -0.277166 -0.171065 2 8 0 1.598012 1.240274 -0.496118 3 8 0 2.931369 -0.237624 1.115883 4 6 0 -2.971719 -0.892314 0.098672 5 6 0 -1.707881 -1.442800 0.301115 6 6 0 -0.556175 -0.631142 0.249432 7 6 0 -0.694259 0.748523 0.037283 8 6 0 -1.957894 1.269530 -0.291939 9 6 0 -3.094625 0.464617 -0.230992 10 1 0 -3.861417 -1.512386 0.192543 11 1 0 -1.603430 -2.508999 0.493850 12 1 0 -2.034695 2.296167 -0.649581 13 1 0 -4.077495 0.893152 -0.416448 14 6 0 0.457482 1.662203 0.297118 15 6 0 0.771911 -1.293015 0.262795 16 1 0 0.790060 1.611676 1.360718 17 1 0 0.252351 2.719069 0.068920 18 1 0 0.963894 -1.763350 1.251239 19 1 0 0.823601 -2.101905 -0.489033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675772 0.000000 3 O 1.465996 2.561361 0.000000 4 C 5.245312 5.077809 6.025760 0.000000 5 C 4.134221 4.331673 4.861989 1.393306 0.000000 6 C 2.840275 2.949333 3.615045 2.434295 1.409924 7 C 3.106305 2.404338 3.909097 2.807657 2.428772 8 C 4.466404 3.561883 5.306446 2.419502 2.787643 9 C 5.376785 4.763694 6.214485 1.401802 2.417527 10 H 6.226421 6.152784 6.972769 1.088514 2.157393 11 H 4.485701 5.028550 5.109840 2.154542 1.088503 12 H 5.004211 3.786161 5.847970 3.406510 3.871757 13 H 6.420242 5.686670 7.262979 2.162401 3.403915 14 C 2.669011 1.451914 3.224878 4.280695 3.785479 15 C 1.829590 2.770550 2.550464 3.768588 2.484607 16 H 2.826426 2.058777 2.839904 4.691876 4.085620 17 H 3.598295 2.077716 4.124961 4.841239 4.606254 18 H 2.415730 3.532297 2.493415 4.192393 2.853747 19 H 2.325916 3.430732 3.239442 4.026531 2.732609 6 7 8 9 10 6 C 0.000000 7 C 1.402694 0.000000 8 C 2.422902 1.405920 0.000000 9 C 2.806283 2.431940 1.394187 0.000000 10 H 3.421177 3.894445 3.405463 2.162381 0.000000 11 H 2.163986 3.412697 3.875616 3.404623 2.486469 12 H 3.400497 2.159572 1.089857 2.157138 4.307106 13 H 3.894427 3.416588 2.156355 1.088149 2.490817 14 C 2.507828 1.492927 2.516987 3.785575 5.361141 15 C 1.483936 2.523567 3.784997 4.275886 4.639050 16 H 2.842100 2.167883 3.224840 4.352018 5.723690 17 H 3.451117 2.186349 2.667689 4.046572 5.902844 18 H 2.143857 3.245407 4.485154 4.861319 4.946458 19 H 2.147616 3.271979 4.375173 4.691067 4.770898 11 12 13 14 15 11 H 0.000000 12 H 4.958130 0.000000 13 H 4.303984 2.489143 0.000000 14 C 4.656714 2.740273 4.654743 0.000000 15 C 2.678478 4.646686 5.362596 2.972096 0.000000 16 H 4.843575 3.533988 5.231413 1.115529 3.105316 17 H 5.563918 2.434270 4.724100 1.100508 4.050228 18 H 2.778630 5.392989 5.937490 3.591826 1.111347 19 H 2.649955 5.247729 5.744247 3.862717 1.105541 16 17 18 19 16 H 0.000000 17 H 1.784430 0.000000 18 H 3.381272 4.690016 0.000000 19 H 4.148901 4.886658 1.778440 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 16 0 2.153373 -0.273056 -0.440955 2 8 0 1.527494 1.280954 -0.480191 3 8 0 2.927963 -0.445799 0.791650 4 6 0 -3.033650 -0.890213 0.035707 5 6 0 -1.769154 -1.474217 0.071661 6 6 0 -0.609583 -0.672240 0.082391 7 6 0 -0.737713 0.724439 0.102879 8 6 0 -2.009791 1.299767 -0.062726 9 6 0 -3.153772 0.502859 -0.064138 10 1 0 -3.926200 -1.511584 0.081681 11 1 0 -1.670730 -2.558187 0.084325 12 1 0 -2.090758 2.371073 -0.245857 13 1 0 -4.138763 0.961968 -0.119635 14 6 0 0.441490 1.576931 0.436896 15 6 0 0.706364 -1.336136 -0.089636 16 1 0 0.834039 1.353632 1.456920 17 1 0 0.240373 2.658048 0.393786 18 1 0 0.947554 -1.960747 0.797371 19 1 0 0.701712 -2.013695 -0.963199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3754384 0.6959707 0.5706059 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 341.4564603295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003712 -0.000293 0.001310 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708116052286E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001688742 0.004794199 0.004722185 2 8 -0.011073429 0.006732463 0.000820885 3 8 0.005630462 0.002002745 0.000856832 4 6 0.000471736 0.001760413 0.001524812 5 6 0.001103840 -0.000185591 -0.001273955 6 6 -0.000647264 -0.005458004 -0.009303045 7 6 -0.007993638 0.001080285 0.005869935 8 6 0.001681878 0.000180208 -0.001830126 9 6 -0.000009527 -0.000288418 0.000722907 10 1 -0.000000403 -0.000328247 -0.000709597 11 1 -0.000303070 -0.000000801 0.000349732 12 1 -0.001001339 0.001475057 0.004399474 13 1 0.000101405 -0.000319851 -0.001546530 14 6 0.013628605 -0.006677505 0.000251212 15 6 0.001112069 -0.000609628 -0.000110996 16 1 -0.003409196 0.001481442 0.000492804 17 1 0.004684836 -0.000147700 -0.006525897 18 1 -0.000147866 -0.000124373 0.000735270 19 1 -0.005517842 -0.005366696 0.000554098 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628605 RMS 0.003932421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029193318 RMS 0.007410172 Search for a saddle point. Step number 51 out of a maximum of 97 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 --- -0.02638 0.00264 0.01219 0.01526 0.02239 Eigenvalues --- 0.02486 0.02676 0.02730 0.03071 0.03560 Eigenvalues --- 0.04119 0.04676 0.06117 0.08118 0.08840 Eigenvalues --- 0.09232 0.10676 0.10950 0.11032 0.11131 Eigenvalues --- 0.13164 0.14449 0.15145 0.15599 0.16393 Eigenvalues --- 0.16586 0.17208 0.19534 0.22099 0.25285 Eigenvalues --- 0.25820 0.27389 0.27528 0.27736 0.27969 Eigenvalues --- 0.28649 0.29145 0.29379 0.32471 0.35734 Eigenvalues --- 0.38167 0.45744 0.47827 0.51895 0.52425 Eigenvalues --- 0.53056 0.68000 0.85910 1.30088 6.51222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D20 D23 D22 D2 1 0.39502 -0.34383 0.32583 0.28215 -0.24750 D28 D18 D4 D21 D27 1 0.24164 -0.22799 0.21745 0.21295 0.20246 RFO step: Lambda0=6.766094525D-03 Lambda=-8.32801994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11249530 RMS(Int)= 0.01475594 Iteration 2 RMS(Cart)= 0.02105714 RMS(Int)= 0.00231367 Iteration 3 RMS(Cart)= 0.00031143 RMS(Int)= 0.00230161 Iteration 4 RMS(Cart)= 0.00000396 RMS(Int)= 0.00230161 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00230161 Iteration 1 RMS(Cart)= 0.00031339 RMS(Int)= 0.00006081 Iteration 2 RMS(Cart)= 0.00004921 RMS(Int)= 0.00006471 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00006598 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00006620 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16675 -0.00231 0.00000 -0.00978 -0.00978 3.15697 R2 2.77033 0.00350 0.00000 -0.00265 -0.00265 2.76768 R3 2.74372 0.00034 0.00000 0.00000 0.00000 2.74372 R4 3.92631 -0.01120 0.00000 -0.11095 -0.11369 3.81263 R5 2.63297 -0.00166 0.00000 0.00166 0.00157 2.63454 R6 2.64902 -0.00336 0.00000 -0.00342 -0.00359 2.64543 R7 2.05699 0.00013 0.00000 0.00068 0.00068 2.05767 R8 2.66437 -0.00006 0.00000 -0.00289 -0.00282 2.66155 R9 2.05697 0.00003 0.00000 0.00066 0.00066 2.05763 R10 2.65071 0.01193 0.00000 0.00426 0.00441 2.65512 R11 2.80423 -0.00134 0.00000 0.00467 0.00467 2.80890 R12 2.65680 0.00087 0.00000 -0.00104 -0.00092 2.65588 R13 2.82122 0.01372 0.00000 0.00128 0.00128 2.82251 R14 2.63463 -0.00146 0.00000 0.00116 0.00110 2.63573 R15 2.05953 0.00002 0.00000 0.00000 0.00000 2.05953 R16 2.05630 0.00005 0.00000 0.00042 0.00042 2.05672 R17 2.10804 -0.00061 0.00000 -0.00827 -0.00827 2.09978 R18 2.07966 0.00735 0.00000 0.00427 0.00705 2.08671 R19 2.10014 0.00068 0.00000 0.00131 0.00131 2.10145 R20 2.08917 0.00329 0.00000 0.00667 0.00667 2.09584 A1 1.90318 -0.00195 0.00000 0.00265 0.00265 1.90583 A2 2.04161 0.00279 0.00000 0.05031 0.05526 2.09687 A3 2.56103 0.00618 0.00000 0.10250 0.09697 2.65800 A4 2.08995 0.00013 0.00000 0.00150 0.00124 2.09119 A5 2.09880 -0.00017 0.00000 -0.00205 -0.00192 2.09688 A6 2.09443 0.00004 0.00000 0.00055 0.00068 2.09511 A7 2.10387 0.00286 0.00000 0.00223 0.00219 2.10606 A8 2.09413 -0.00172 0.00000 -0.00402 -0.00402 2.09010 A9 2.08517 -0.00115 0.00000 0.00172 0.00171 2.08687 A10 2.08444 -0.00200 0.00000 -0.00326 -0.00307 2.08137 A11 2.06459 -0.01400 0.00000 -0.01047 -0.01052 2.05407 A12 2.12724 0.01605 0.00000 0.01288 0.01273 2.13997 A13 2.08104 -0.00537 0.00000 0.00339 0.00252 2.08357 A14 2.09404 0.02919 0.00000 0.01634 0.01490 2.10893 A15 2.10290 -0.02377 0.00000 -0.02804 -0.02905 2.07385 A16 2.10440 0.00424 0.00000 0.00162 0.00164 2.10603 A17 2.08204 -0.00171 0.00000 0.00353 0.00341 2.08546 A18 2.09524 -0.00243 0.00000 -0.00396 -0.00410 2.09114 A19 2.09168 0.00001 0.00000 -0.00077 -0.00098 2.09071 A20 2.09496 0.00000 0.00000 0.00141 0.00151 2.09647 A21 2.09628 0.00000 0.00000 -0.00070 -0.00060 2.09569 A22 1.91036 0.02625 0.00000 0.04195 0.04294 1.95330 A23 1.84787 -0.00701 0.00000 0.02281 0.02000 1.86787 A24 1.94789 0.00277 0.00000 0.00181 0.00172 1.94962 A25 1.99089 -0.00907 0.00000 0.00028 0.00658 1.99747 A26 1.87211 -0.00154 0.00000 0.01420 0.00881 1.88092 A27 1.92984 -0.00064 0.00000 -0.00508 -0.00521 1.92463 A28 1.94128 -0.00831 0.00000 -0.02457 -0.02471 1.91657 A29 1.86202 0.00010 0.00000 -0.00680 -0.00708 1.85494 D1 -1.25721 -0.01782 0.00000 -0.07985 -0.06936 -1.32657 D2 -1.13025 0.00507 0.00000 -0.21479 -0.22528 -1.35553 D3 -1.10105 -0.02464 0.00000 0.15006 0.14321 -0.95784 D4 1.00083 -0.01129 0.00000 0.18792 0.18263 1.18346 D5 0.06097 -0.00023 0.00000 -0.02031 -0.02022 0.04075 D6 -3.07277 0.00006 0.00000 -0.00920 -0.00932 -3.08209 D7 -3.08397 -0.00083 0.00000 -0.01916 -0.01908 -3.10305 D8 0.06547 -0.00055 0.00000 -0.00806 -0.00817 0.05729 D9 -0.05316 -0.00054 0.00000 -0.01233 -0.01226 -0.06542 D10 3.11280 -0.00070 0.00000 -0.00928 -0.00940 3.10340 D11 3.09178 0.00007 0.00000 -0.01347 -0.01339 3.07838 D12 -0.02545 -0.00009 0.00000 -0.01042 -0.01053 -0.03598 D13 0.03795 0.00117 0.00000 0.01824 0.01805 0.05601 D14 -2.97994 -0.00042 0.00000 0.02492 0.02454 -2.95541 D15 -3.11145 0.00089 0.00000 0.00716 0.00715 -3.10430 D16 0.15384 -0.00071 0.00000 0.01384 0.01363 0.16747 D17 -0.14317 -0.00085 0.00000 0.01599 0.01615 -0.12702 D18 2.88952 -0.00187 0.00000 -0.07231 -0.07337 2.81615 D19 2.87013 -0.00146 0.00000 0.00729 0.00755 2.87768 D20 -0.38037 -0.00247 0.00000 -0.08101 -0.08196 -0.46233 D21 -1.19617 0.00008 0.00000 0.22016 0.22012 -0.97605 D22 0.86933 -0.00550 0.00000 0.19279 0.19298 1.06231 D23 2.07232 -0.00014 0.00000 0.22828 0.22809 2.30041 D24 -2.14536 -0.00572 0.00000 0.20090 0.20095 -1.94442 D25 0.15228 0.00054 0.00000 -0.04864 -0.04862 0.10366 D26 -2.93043 -0.00126 0.00000 -0.07180 -0.07165 -3.00208 D27 -2.87984 -0.00183 0.00000 0.03728 0.03633 -2.84351 D28 0.32063 -0.00363 0.00000 0.01411 0.01330 0.33393 D29 0.99172 0.00106 0.00000 -0.11787 -0.11943 0.87229 D30 -1.04802 -0.00831 0.00000 -0.17315 -0.17380 -1.22181 D31 3.10988 -0.00168 0.00000 -0.19354 -0.19184 2.91804 D32 -2.26015 0.00125 0.00000 -0.20527 -0.20649 -2.46664 D33 1.98330 -0.00813 0.00000 -0.26054 -0.26085 1.72244 D34 -0.14199 -0.00150 0.00000 -0.28093 -0.27889 -0.42088 D35 -0.05384 -0.00007 0.00000 0.04712 0.04692 -0.00692 D36 3.06336 0.00009 0.00000 0.04409 0.04409 3.10745 D37 3.02842 0.00177 0.00000 0.07071 0.07028 3.09871 D38 -0.13756 0.00193 0.00000 0.06769 0.06746 -0.07010 Item Value Threshold Converged? Maximum Force 0.029193 0.000450 NO RMS Force 0.007453 0.000300 NO Maximum Displacement 0.462479 0.001800 NO RMS Displacement 0.127359 0.001200 NO Predicted change in Energy=-1.874868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.278601 -0.286742 -0.017171 2 8 0 1.685804 1.238351 -0.354177 3 8 0 2.872152 -0.287664 1.321759 4 6 0 -2.957658 -0.890385 0.155724 5 6 0 -1.687980 -1.437522 0.335108 6 6 0 -0.536512 -0.635475 0.214600 7 6 0 -0.680872 0.741882 -0.022367 8 6 0 -1.957813 1.265832 -0.287201 9 6 0 -3.091220 0.458153 -0.195454 10 1 0 -3.843479 -1.510022 0.286179 11 1 0 -1.582937 -2.499068 0.553473 12 1 0 -2.056998 2.305264 -0.599497 13 1 0 -4.078308 0.881482 -0.371520 14 6 0 0.443391 1.687195 0.248323 15 6 0 0.781849 -1.320966 0.176829 16 1 0 0.632223 1.800012 1.337488 17 1 0 0.303481 2.697084 -0.175813 18 1 0 0.908626 -1.962219 1.076470 19 1 0 0.827151 -2.000684 -0.698365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.670596 0.000000 3 O 1.464595 2.558302 0.000000 4 C 5.273773 5.133542 5.975750 0.000000 5 C 4.145137 4.360943 4.805253 1.394138 0.000000 6 C 2.846084 2.961996 3.600801 2.435239 1.408431 7 C 3.133141 2.440847 3.935812 2.807091 2.427314 8 C 4.520023 3.644336 5.322656 2.417673 2.787149 9 C 5.424171 4.842918 6.198386 1.399900 2.417471 10 H 6.250464 6.207783 6.904077 1.088874 2.157273 11 H 4.486814 5.047455 5.032732 2.153119 1.088852 12 H 5.084783 3.899622 5.891606 3.404955 3.875320 13 H 6.473067 5.775174 7.248654 2.161794 3.404522 14 C 2.708303 1.451914 3.309261 4.268445 3.783402 15 C 1.829624 2.765720 2.597681 3.764274 2.477638 16 H 2.983321 2.070562 3.062013 4.639186 4.107278 17 H 3.581826 2.017555 4.213017 4.859514 4.617566 18 H 2.424893 3.590879 2.592245 4.116401 2.750870 19 H 2.346983 3.368546 3.346247 4.035716 2.776887 6 7 8 9 10 6 C 0.000000 7 C 1.405028 0.000000 8 C 2.426287 1.405432 0.000000 9 C 2.809039 2.433154 1.394767 0.000000 10 H 3.421401 3.894657 3.404389 2.161383 0.000000 11 H 2.163982 3.413073 3.875788 3.403082 2.481876 12 H 3.409190 2.161242 1.089856 2.155153 4.304921 13 H 3.897308 3.418182 2.156695 1.088369 2.491385 14 C 2.521139 1.493606 2.496020 3.768416 5.347979 15 C 1.486405 2.536645 3.796392 4.278379 4.630481 16 H 2.925477 2.166348 3.103747 4.244352 5.665111 17 H 3.458895 2.194382 2.678496 4.066595 5.925407 18 H 2.142777 3.323568 4.527293 4.845076 4.838548 19 H 2.134685 3.201995 4.312216 4.653217 4.798422 11 12 13 14 15 11 H 0.000000 12 H 4.963435 0.000000 13 H 4.302395 2.482906 0.000000 14 C 4.660893 2.711597 4.634560 0.000000 15 C 2.668707 4.670255 5.364008 3.027985 0.000000 16 H 4.899358 3.352476 5.094458 1.111154 3.333170 17 H 5.575879 2.429999 4.747082 1.104238 4.061762 18 H 2.601849 5.460330 5.920542 3.771007 1.112040 19 H 2.761161 5.183559 5.698880 3.826740 1.109069 16 17 18 19 16 H 0.000000 17 H 1.789661 0.000000 18 H 3.781391 4.862460 0.000000 19 H 4.316015 4.755661 1.777120 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 16 0 2.189065 -0.270654 -0.382601 2 8 0 1.586429 1.287086 -0.416759 3 8 0 2.885353 -0.489889 0.887107 4 6 0 -3.023244 -0.912277 0.099923 5 6 0 -1.748747 -1.477165 0.086571 6 6 0 -0.602561 -0.662321 0.009333 7 6 0 -0.751755 0.734756 0.014005 8 6 0 -2.040390 1.290811 -0.059901 9 6 0 -3.170873 0.475206 -0.013289 10 1 0 -3.902079 -1.547935 0.196027 11 1 0 -1.637169 -2.559811 0.118593 12 1 0 -2.153679 2.367122 -0.188377 13 1 0 -4.164586 0.918386 -0.039237 14 6 0 0.399244 1.626444 0.347101 15 6 0 0.702177 -1.327775 -0.244103 16 1 0 0.673650 1.559127 1.421733 17 1 0 0.236337 2.691881 0.107004 18 1 0 0.892675 -2.107899 0.525149 19 1 0 0.672447 -1.854044 -1.219905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3420921 0.6919321 0.5656200 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 340.7204519418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001508 0.002626 -0.001555 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716432206724E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001204762 0.003145339 0.005402911 2 8 -0.013673341 0.004276556 -0.000092201 3 8 0.001841590 0.000201306 0.001048464 4 6 0.000181238 0.000848202 0.001192666 5 6 0.000145237 -0.000715379 -0.002532595 6 6 0.000529990 -0.003299656 -0.009353621 7 6 -0.006128488 0.001228620 0.011314049 8 6 0.001049216 -0.000162683 -0.002460008 9 6 -0.000176311 0.000306016 0.000629029 10 1 0.000036657 -0.000241835 -0.000588469 11 1 -0.000186757 0.000079560 0.000497724 12 1 -0.000466429 0.000789043 0.002781952 13 1 0.000064812 -0.000235543 -0.000849544 14 6 0.017963191 -0.003548691 -0.005619906 15 6 0.001208660 0.000422167 0.001226369 16 1 -0.001767389 -0.000865657 0.000253521 17 1 0.000797713 -0.000019041 -0.002974572 18 1 0.000937808 0.000849410 0.000032323 19 1 -0.003562161 -0.003057734 0.000091909 ------------------------------------------------------------------- Cartesian Forces: Max 0.017963191 RMS 0.004082490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012551819 RMS 0.003643078 Search for a saddle point. Step number 52 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 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 --- -0.02294 0.00152 0.01240 0.01543 0.02250 Eigenvalues --- 0.02486 0.02664 0.02744 0.03090 0.03546 Eigenvalues --- 0.04408 0.04704 0.06220 0.08150 0.08799 Eigenvalues --- 0.09035 0.10540 0.10952 0.11039 0.11121 Eigenvalues --- 0.13144 0.14266 0.15148 0.15677 0.16449 Eigenvalues --- 0.16828 0.17222 0.19755 0.22061 0.25102 Eigenvalues --- 0.25859 0.27383 0.27525 0.27742 0.28053 Eigenvalues --- 0.28627 0.29137 0.29337 0.32030 0.35657 Eigenvalues --- 0.38131 0.45737 0.47575 0.51887 0.52442 Eigenvalues --- 0.53059 0.67988 0.86684 1.31915 6.61737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D20 D23 D22 D18 1 0.32553 -0.32313 0.27797 0.26628 -0.26216 D31 D30 D21 D28 D19 1 0.24558 0.22034 0.21871 0.21644 -0.20417 RFO step: Lambda0=5.110258404D-03 Lambda=-1.93511539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09362765 RMS(Int)= 0.00449145 Iteration 2 RMS(Cart)= 0.00526923 RMS(Int)= 0.00026153 Iteration 3 RMS(Cart)= 0.00002657 RMS(Int)= 0.00026060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026060 Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15697 -0.00067 0.00000 0.00666 0.00666 3.16363 R2 2.76768 0.00170 0.00000 -0.00377 -0.00377 2.76391 R3 2.74372 -0.01004 0.00000 0.00000 0.00000 2.74372 R4 3.81263 -0.00477 0.00000 -0.02526 -0.02542 3.78721 R5 2.63454 -0.00050 0.00000 0.00290 0.00291 2.63744 R6 2.64543 -0.00105 0.00000 -0.00129 -0.00121 2.64422 R7 2.05767 0.00004 0.00000 0.00011 0.00011 2.05778 R8 2.66155 0.00033 0.00000 -0.00397 -0.00406 2.65749 R9 2.05763 0.00000 0.00000 -0.00085 -0.00085 2.05678 R10 2.65512 0.00442 0.00000 0.00051 0.00041 2.65552 R11 2.80890 -0.00047 0.00000 0.00325 0.00325 2.81214 R12 2.65588 0.00025 0.00000 -0.00123 -0.00123 2.65466 R13 2.82251 0.00645 0.00000 -0.00076 -0.00076 2.82175 R14 2.63573 -0.00056 0.00000 0.00250 0.00259 2.63832 R15 2.05953 0.00000 0.00000 -0.00077 -0.00077 2.05876 R16 2.05672 -0.00001 0.00000 0.00014 0.00014 2.05686 R17 2.09978 -0.00014 0.00000 0.00289 0.00289 2.10266 R18 2.08671 0.00441 0.00000 -0.01162 -0.01143 2.07528 R19 2.10145 -0.00036 0.00000 -0.00292 -0.00292 2.09853 R20 2.09584 0.00166 0.00000 0.00705 0.00705 2.10289 A1 1.90583 0.00035 0.00000 -0.00299 -0.00299 1.90284 A2 2.09687 -0.00184 0.00000 0.02114 0.02163 2.11850 A3 2.65800 0.00043 0.00000 0.02232 0.02170 2.67971 A4 2.09119 0.00013 0.00000 0.00115 0.00069 2.09188 A5 2.09688 -0.00015 0.00000 -0.00124 -0.00104 2.09584 A6 2.09511 0.00002 0.00000 0.00011 0.00031 2.09542 A7 2.10606 0.00087 0.00000 -0.00617 -0.00686 2.09920 A8 2.09010 -0.00060 0.00000 0.00269 0.00294 2.09304 A9 2.08687 -0.00026 0.00000 0.00313 0.00337 2.09024 A10 2.08137 -0.00071 0.00000 0.00207 0.00130 2.08267 A11 2.05407 -0.00474 0.00000 0.00818 0.00855 2.06262 A12 2.13997 0.00546 0.00000 -0.00887 -0.00853 2.13144 A13 2.08357 -0.00198 0.00000 -0.00199 -0.00286 2.08070 A14 2.10893 0.01255 0.00000 -0.00010 -0.00009 2.10884 A15 2.07385 -0.01018 0.00000 -0.00504 -0.00495 2.06890 A16 2.10603 0.00162 0.00000 -0.00448 -0.00495 2.10108 A17 2.08546 -0.00060 0.00000 0.00277 0.00293 2.08839 A18 2.09114 -0.00099 0.00000 0.00229 0.00245 2.09359 A19 2.09071 -0.00005 0.00000 0.00070 0.00035 2.09106 A20 2.09647 0.00000 0.00000 0.00104 0.00120 2.09767 A21 2.09569 0.00006 0.00000 -0.00152 -0.00137 2.09432 A22 1.95330 0.01089 0.00000 -0.00370 -0.00355 1.94975 A23 1.86787 -0.00532 0.00000 0.01228 0.01212 1.88000 A24 1.94962 0.00038 0.00000 -0.00988 -0.00980 1.93982 A25 1.99747 -0.00739 0.00000 0.02663 0.02717 2.02464 A26 1.88092 0.00082 0.00000 -0.01450 -0.01484 1.86607 A27 1.92463 0.00122 0.00000 0.01261 0.01263 1.93726 A28 1.91657 -0.00519 0.00000 -0.01933 -0.01931 1.89726 A29 1.85494 -0.00009 0.00000 -0.00920 -0.00917 1.84577 D1 -1.32657 -0.00660 0.00000 -0.05744 -0.05672 -1.38328 D2 -1.35553 0.00329 0.00000 -0.11456 -0.11528 -1.47082 D3 -0.95784 -0.01140 0.00000 0.07148 0.07100 -0.88684 D4 1.18346 -0.00774 0.00000 0.06516 0.06474 1.24820 D5 0.04075 0.00022 0.00000 -0.00160 -0.00158 0.03917 D6 -3.08209 0.00014 0.00000 0.02013 0.02009 -3.06200 D7 -3.10305 -0.00038 0.00000 0.01014 0.01016 -3.09289 D8 0.05729 -0.00046 0.00000 0.03187 0.03183 0.08912 D9 -0.06542 -0.00025 0.00000 -0.05240 -0.05237 -0.11779 D10 3.10340 -0.00066 0.00000 -0.06165 -0.06171 3.04170 D11 3.07838 0.00035 0.00000 -0.06413 -0.06410 3.01428 D12 -0.03598 -0.00006 0.00000 -0.07338 -0.07344 -0.10942 D13 0.05601 0.00047 0.00000 0.07003 0.06998 0.12599 D14 -2.95541 -0.00001 0.00000 0.05923 0.05907 -2.89634 D15 -3.10430 0.00055 0.00000 0.04834 0.04835 -3.05596 D16 0.16747 0.00006 0.00000 0.03753 0.03743 0.20490 D17 -0.12702 -0.00100 0.00000 -0.08421 -0.08430 -0.21133 D18 2.81615 0.00012 0.00000 -0.12635 -0.12648 2.68967 D19 2.87768 -0.00131 0.00000 -0.07147 -0.07157 2.80611 D20 -0.46233 -0.00020 0.00000 -0.11361 -0.11375 -0.57608 D21 -0.97605 -0.00109 0.00000 0.21499 0.21497 -0.76108 D22 1.06231 -0.00357 0.00000 0.19970 0.19966 1.26197 D23 2.30041 -0.00106 0.00000 0.20286 0.20290 2.50331 D24 -1.94442 -0.00354 0.00000 0.18758 0.18759 -1.75683 D25 0.10366 0.00112 0.00000 0.03075 0.03060 0.13427 D26 -3.00208 0.00000 0.00000 0.01195 0.01186 -2.99023 D27 -2.84351 -0.00254 0.00000 0.07149 0.07126 -2.77225 D28 0.33393 -0.00367 0.00000 0.05269 0.05252 0.38644 D29 0.87229 -0.00492 0.00000 0.00726 0.00722 0.87951 D30 -1.22181 -0.00591 0.00000 0.00095 0.00095 -1.22087 D31 2.91804 -0.00166 0.00000 0.00784 0.00802 2.92606 D32 -2.46664 -0.00291 0.00000 -0.03432 -0.03445 -2.50109 D33 1.72244 -0.00390 0.00000 -0.04063 -0.04072 1.68172 D34 -0.42088 0.00035 0.00000 -0.03374 -0.03365 -0.45454 D35 -0.00692 -0.00055 0.00000 0.03770 0.03760 0.03067 D36 3.10745 -0.00014 0.00000 0.04698 0.04696 -3.12878 D37 3.09871 0.00059 0.00000 0.05657 0.05640 -3.12807 D38 -0.07010 0.00100 0.00000 0.06586 0.06576 -0.00434 Item Value Threshold Converged? Maximum Force 0.012552 0.000450 NO RMS Force 0.003469 0.000300 NO Maximum Displacement 0.324559 0.001800 NO RMS Displacement 0.094400 0.001200 NO Predicted change in Energy= 1.939277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.272360 -0.290132 0.020110 2 8 0 1.701054 1.258632 -0.258486 3 8 0 2.841655 -0.353417 1.365877 4 6 0 -2.945411 -0.875000 0.225717 5 6 0 -1.674883 -1.418235 0.422097 6 6 0 -0.527568 -0.633488 0.208842 7 6 0 -0.671791 0.739400 -0.053996 8 6 0 -1.946031 1.250370 -0.351720 9 6 0 -3.077330 0.441289 -0.230254 10 1 0 -3.832269 -1.471087 0.435324 11 1 0 -1.569307 -2.463919 0.704977 12 1 0 -2.047540 2.279510 -0.694451 13 1 0 -4.060283 0.840129 -0.474051 14 6 0 0.423749 1.700167 0.272167 15 6 0 0.788226 -1.322621 0.117790 16 1 0 0.537606 1.820579 1.372438 17 1 0 0.321644 2.708480 -0.150798 18 1 0 0.885500 -2.100104 0.904720 19 1 0 0.840118 -1.866046 -0.851912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674119 0.000000 3 O 1.462597 2.556995 0.000000 4 C 5.254473 5.135804 5.921330 0.000000 5 C 4.124917 4.361853 4.735364 1.395676 0.000000 6 C 2.827209 2.960620 3.573350 2.429934 1.406285 7 C 3.119848 2.437583 3.943931 2.802477 2.426571 8 C 4.506243 3.648286 5.333311 2.418552 2.791732 9 C 5.405261 4.847866 6.181713 1.399261 2.418729 10 H 6.231657 6.208897 6.830547 1.088931 2.158073 11 H 4.466855 5.047861 4.934327 2.155926 1.088404 12 H 5.076927 3.909503 5.922962 3.406438 3.880576 13 H 6.451670 5.780538 7.242005 2.162009 3.404911 14 C 2.728037 1.451914 3.355545 4.240859 3.761804 15 C 1.810588 2.763639 2.591070 3.761923 2.483677 16 H 3.048485 2.080699 3.167797 4.551102 4.035861 17 H 3.581365 2.004103 4.245700 4.863819 4.619967 18 H 2.445795 3.646818 2.662728 4.078947 2.693220 19 H 2.301140 3.294993 3.348550 4.058779 2.854622 6 7 8 9 10 6 C 0.000000 7 C 1.405243 0.000000 8 C 2.423879 1.404784 0.000000 9 C 2.801650 2.430341 1.396139 0.000000 10 H 3.416711 3.887713 3.403478 2.161043 0.000000 11 H 2.163757 3.412159 3.880009 3.404266 2.485845 12 H 3.407611 2.162130 1.089448 2.157546 4.304489 13 H 3.888183 3.415915 2.157157 1.088442 2.494128 14 C 2.520905 1.493205 2.491467 3.754298 5.310100 15 C 1.488123 2.532408 3.783766 4.263220 4.633772 16 H 2.917362 2.160163 3.076738 4.187939 5.550591 17 H 3.466879 2.207613 2.703479 4.086501 5.921765 18 H 2.152201 3.377436 4.563100 4.842610 4.782608 19 H 2.124844 3.116230 4.210091 4.588754 4.862527 11 12 13 14 15 11 H 0.000000 12 H 4.968624 0.000000 13 H 4.302534 2.484256 0.000000 14 C 4.636724 2.716110 4.626343 0.000000 15 C 2.684271 4.655819 5.341891 3.048594 0.000000 16 H 4.820945 3.341501 5.050880 1.112681 3.393620 17 H 5.573307 2.468320 4.774569 1.098188 4.066892 18 H 2.489645 5.508275 5.916650 3.880129 1.110496 19 H 2.930304 5.054602 5.610712 3.762286 1.112802 16 17 18 19 16 H 0.000000 17 H 1.776304 0.000000 18 H 3.963779 4.955252 0.000000 19 H 4.316301 4.656894 1.772738 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 16 0 2.183504 -0.253540 -0.376735 2 8 0 1.596241 1.313390 -0.326469 3 8 0 2.864147 -0.548274 0.883839 4 6 0 -3.000335 -0.925742 0.157536 5 6 0 -1.719708 -1.480534 0.147064 6 6 0 -0.591702 -0.657214 -0.018419 7 6 0 -0.752706 0.738774 -0.019749 8 6 0 -2.045702 1.279774 -0.114072 9 6 0 -3.165585 0.448995 -0.044256 10 1 0 -3.868450 -1.559764 0.331213 11 1 0 -1.594354 -2.558548 0.229505 12 1 0 -2.172114 2.352184 -0.258480 13 1 0 -4.164182 0.873435 -0.130042 14 6 0 0.369874 1.638901 0.379310 15 6 0 0.709245 -1.304003 -0.340462 16 1 0 0.576639 1.563283 1.469993 17 1 0 0.236021 2.705059 0.152579 18 1 0 0.869833 -2.207717 0.284608 19 1 0 0.677152 -1.665924 -1.392275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3235125 0.6969967 0.5687984 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 340.8827048007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007014 0.000822 -0.001873 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.674356068959E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 16 0.006242442 0.007151537 0.008496151 2 8 -0.013383924 0.003938897 -0.000293343 3 8 0.002858669 0.000277829 0.002472789 4 6 -0.000167301 0.000922969 0.001874113 5 6 -0.000458852 -0.000813270 -0.005384169 6 6 0.002401890 -0.004945795 -0.004671730 7 6 -0.008710737 0.004602543 0.011264128 8 6 0.000703973 -0.000910968 -0.001375114 9 6 -0.000341382 0.000317561 -0.000435756 10 1 0.000024491 -0.000569053 -0.001461474 11 1 -0.000252596 0.000163505 0.000713311 12 1 -0.000374779 0.000606116 0.002088325 13 1 -0.000059797 0.000014931 0.000556470 14 6 0.021554860 -0.007009199 -0.004867576 15 6 -0.005167789 -0.001599065 -0.004293522 16 1 -0.000715629 -0.001998587 -0.000365836 17 1 -0.001306302 0.002071212 -0.004862228 18 1 0.002510867 0.002886330 0.001059045 19 1 -0.005358104 -0.005107493 -0.000513583 ------------------------------------------------------------------- Cartesian Forces: Max 0.021554860 RMS 0.004927069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039919549 RMS 0.008310319 Search for a saddle point. Step number 53 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 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 --- -0.02693 0.00636 0.01233 0.01547 0.02249 Eigenvalues --- 0.02494 0.02669 0.02747 0.03099 0.03586 Eigenvalues --- 0.04602 0.04686 0.06277 0.08169 0.08780 Eigenvalues --- 0.09019 0.10556 0.10953 0.11044 0.11116 Eigenvalues --- 0.13091 0.14239 0.15097 0.15656 0.16401 Eigenvalues --- 0.17014 0.17319 0.19885 0.22051 0.25003 Eigenvalues --- 0.25917 0.27378 0.27525 0.27738 0.28095 Eigenvalues --- 0.28618 0.29132 0.29321 0.31941 0.35632 Eigenvalues --- 0.38118 0.45723 0.47454 0.51809 0.52394 Eigenvalues --- 0.53038 0.67978 0.86673 1.33223 6.64337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D31 D30 D32 1 0.37425 0.35313 0.33297 0.31184 0.30999 D29 D2 D21 D23 D22 1 0.26870 0.23224 -0.21517 -0.21442 -0.16624 RFO step: Lambda0=4.056154228D-03 Lambda=-1.15841446D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11858436 RMS(Int)= 0.01645502 Iteration 2 RMS(Cart)= 0.02200922 RMS(Int)= 0.00106481 Iteration 3 RMS(Cart)= 0.00064994 RMS(Int)= 0.00085038 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00085038 Iteration 1 RMS(Cart)= 0.00008371 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001809 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16363 -0.00194 0.00000 0.00215 0.00215 3.16577 R2 2.76391 0.00338 0.00000 0.00622 0.00622 2.77013 R3 2.74372 -0.00390 0.00000 0.00000 0.00000 2.74372 R4 3.78721 -0.00738 0.00000 0.03034 0.02943 3.81663 R5 2.63744 -0.00140 0.00000 -0.00276 -0.00296 2.63449 R6 2.64422 -0.00248 0.00000 0.00180 0.00162 2.64584 R7 2.05778 0.00001 0.00000 0.00042 0.00042 2.05820 R8 2.65749 0.00109 0.00000 0.00427 0.00426 2.66175 R9 2.05678 0.00000 0.00000 0.00068 0.00068 2.05746 R10 2.65552 0.00837 0.00000 -0.00047 -0.00028 2.65525 R11 2.81214 -0.00509 0.00000 0.00092 0.00092 2.81306 R12 2.65466 0.00145 0.00000 -0.00020 -0.00002 2.65464 R13 2.82175 0.01417 0.00000 0.01105 0.01105 2.83280 R14 2.63832 -0.00078 0.00000 -0.00310 -0.00309 2.63523 R15 2.05876 -0.00005 0.00000 0.00074 0.00074 2.05950 R16 2.05686 -0.00007 0.00000 -0.00027 -0.00027 2.05659 R17 2.10266 -0.00065 0.00000 -0.00284 -0.00284 2.09982 R18 2.07528 0.00780 0.00000 0.00597 0.00703 2.08231 R19 2.09853 -0.00105 0.00000 0.00000 0.00000 2.09853 R20 2.10289 0.00269 0.00000 -0.00096 -0.00096 2.10193 A1 1.90284 0.00009 0.00000 -0.00276 -0.00276 1.90008 A2 2.11850 0.00362 0.00000 -0.05117 -0.04909 2.06942 A3 2.67971 0.00945 0.00000 -0.04989 -0.05181 2.62790 A4 2.09188 -0.00081 0.00000 0.00261 0.00218 2.09406 A5 2.09584 0.00035 0.00000 -0.00116 -0.00095 2.09489 A6 2.09542 0.00047 0.00000 -0.00140 -0.00119 2.09423 A7 2.09920 0.00233 0.00000 0.00586 0.00555 2.10475 A8 2.09304 -0.00145 0.00000 -0.00261 -0.00257 2.09047 A9 2.09024 -0.00088 0.00000 -0.00246 -0.00241 2.08783 A10 2.08267 -0.00017 0.00000 -0.00514 -0.00520 2.07747 A11 2.06262 -0.00973 0.00000 -0.00368 -0.00398 2.05864 A12 2.13144 0.00962 0.00000 0.01279 0.01254 2.14398 A13 2.08070 -0.00646 0.00000 0.00814 0.00692 2.08763 A14 2.10884 0.02954 0.00000 0.01288 0.01111 2.11995 A15 2.06890 -0.02271 0.00000 0.00077 -0.00109 2.06781 A16 2.10108 0.00471 0.00000 0.00245 0.00261 2.10369 A17 2.08839 -0.00218 0.00000 0.00011 0.00002 2.08841 A18 2.09359 -0.00251 0.00000 -0.00245 -0.00254 2.09105 A19 2.09106 0.00003 0.00000 -0.00193 -0.00214 2.08891 A20 2.09767 -0.00016 0.00000 -0.00071 -0.00061 2.09706 A21 2.09432 0.00013 0.00000 0.00275 0.00285 2.09716 A22 1.94975 0.03992 0.00000 -0.00202 -0.00137 1.94838 A23 1.88000 -0.01787 0.00000 -0.00368 -0.00439 1.87560 A24 1.93982 -0.00115 0.00000 -0.00358 -0.00338 1.93643 A25 2.02464 -0.01928 0.00000 -0.03723 -0.03507 1.98957 A26 1.86607 0.00303 0.00000 0.03271 0.03094 1.89701 A27 1.93726 0.00273 0.00000 -0.00436 -0.00436 1.93289 A28 1.89726 -0.00707 0.00000 -0.00003 -0.00003 1.89723 A29 1.84577 0.00009 0.00000 -0.00036 -0.00037 1.84540 D1 -1.38328 -0.01192 0.00000 0.06594 0.06958 -1.31370 D2 -1.47082 0.00742 0.00000 0.18520 0.18156 -1.28926 D3 -0.88684 -0.02345 0.00000 -0.12605 -0.12810 -1.01494 D4 1.24820 -0.01176 0.00000 -0.13427 -0.13610 1.11210 D5 0.03917 0.00100 0.00000 -0.00283 -0.00271 0.03646 D6 -3.06200 0.00125 0.00000 -0.02560 -0.02540 -3.08740 D7 -3.09289 -0.00058 0.00000 -0.00948 -0.00947 -3.10236 D8 0.08912 -0.00032 0.00000 -0.03226 -0.03216 0.05696 D9 -0.11779 -0.00043 0.00000 0.04354 0.04350 -0.07428 D10 3.04170 -0.00083 0.00000 0.03627 0.03621 3.07791 D11 3.01428 0.00114 0.00000 0.05019 0.05026 3.06454 D12 -0.10942 0.00074 0.00000 0.04292 0.04296 -0.06646 D13 0.12599 0.00046 0.00000 -0.05011 -0.05000 0.07600 D14 -2.89634 0.00236 0.00000 -0.08753 -0.08718 -2.98352 D15 -3.05596 0.00019 0.00000 -0.02738 -0.02734 -3.08330 D16 0.20490 0.00209 0.00000 -0.06479 -0.06453 0.14037 D17 -0.21133 -0.00157 0.00000 0.06140 0.06130 -0.15003 D18 2.68967 -0.00305 0.00000 0.16573 0.16600 2.85567 D19 2.80611 -0.00496 0.00000 0.09912 0.09915 2.90526 D20 -0.57608 -0.00644 0.00000 0.20345 0.20385 -0.37223 D21 -0.76108 -0.00486 0.00000 -0.24901 -0.24892 -1.01000 D22 1.26197 -0.00740 0.00000 -0.25192 -0.25183 1.01015 D23 2.50331 -0.00214 0.00000 -0.28620 -0.28628 2.21702 D24 -1.75683 -0.00468 0.00000 -0.28911 -0.28919 -2.04602 D25 0.13427 0.00257 0.00000 -0.02027 -0.02036 0.11390 D26 -2.99023 0.00097 0.00000 -0.02767 -0.02784 -3.01807 D27 -2.77225 -0.00317 0.00000 -0.12386 -0.12359 -2.89584 D28 0.38644 -0.00477 0.00000 -0.13125 -0.13107 0.25537 D29 0.87951 -0.00693 0.00000 -0.00495 -0.00532 0.87419 D30 -1.22087 -0.01057 0.00000 0.00358 0.00350 -1.21737 D31 2.92606 0.00108 0.00000 -0.00911 -0.00864 2.91742 D32 -2.50109 -0.00626 0.00000 0.09967 0.09929 -2.40180 D33 1.68172 -0.00990 0.00000 0.10820 0.10810 1.78982 D34 -0.45454 0.00174 0.00000 0.09551 0.09597 -0.35857 D35 0.03067 -0.00173 0.00000 -0.03152 -0.03161 -0.00094 D36 -3.12878 -0.00133 0.00000 -0.02430 -0.02435 3.13006 D37 -3.12807 -0.00012 0.00000 -0.02408 -0.02410 3.13102 D38 -0.00434 0.00028 0.00000 -0.01686 -0.01684 -0.02117 Item Value Threshold Converged? Maximum Force 0.040571 0.000450 NO RMS Force 0.008346 0.000300 NO Maximum Displacement 0.437912 0.001800 NO RMS Displacement 0.132056 0.001200 NO Predicted change in Energy=-5.949375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.281011 -0.269950 -0.045843 2 8 0 1.663528 1.242494 -0.416933 3 8 0 2.928909 -0.208203 1.267642 4 6 0 -2.964750 -0.890379 0.127557 5 6 0 -1.699942 -1.446772 0.312574 6 6 0 -0.543803 -0.648701 0.210566 7 6 0 -0.685772 0.734895 0.011064 8 6 0 -1.955332 1.269987 -0.263320 9 6 0 -3.091579 0.463604 -0.205582 10 1 0 -3.854274 -1.507881 0.244587 11 1 0 -1.602654 -2.510845 0.521581 12 1 0 -2.050601 2.321862 -0.532087 13 1 0 -4.073362 0.886924 -0.408793 14 6 0 0.451787 1.680974 0.252003 15 6 0 0.778491 -1.332431 0.213455 16 1 0 0.679680 1.760230 1.336667 17 1 0 0.284800 2.693781 -0.148670 18 1 0 0.907043 -1.936372 1.136454 19 1 0 0.806320 -2.058708 -0.628534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675255 0.000000 3 O 1.465888 2.558027 0.000000 4 C 5.285169 5.125092 6.041554 0.000000 5 C 4.166696 4.367753 4.885946 1.394111 0.000000 6 C 2.861603 2.973665 3.656662 2.434396 1.408539 7 C 3.132850 2.441321 3.941362 2.801576 2.424690 8 C 4.512794 3.622223 5.327730 2.416379 2.788845 9 C 5.424789 4.823109 6.234419 1.400119 2.419643 10 H 6.265663 6.200670 6.981932 1.089154 2.156270 11 H 4.519562 5.063231 5.137493 2.153247 1.088761 12 H 5.071172 3.869502 5.868200 3.404305 3.878018 13 H 6.469014 5.747904 7.282962 2.162289 3.405823 14 C 2.690888 1.451914 3.276682 4.277857 3.796893 15 C 1.858404 2.794802 2.645656 3.770231 2.483048 16 H 2.932103 2.076324 2.989736 4.665785 4.122649 17 H 3.574792 2.019676 4.173579 4.845831 4.614773 18 H 2.462229 3.618075 2.663028 4.135548 2.777563 19 H 2.390376 3.417238 3.394884 4.019656 2.746179 6 7 8 9 10 6 C 0.000000 7 C 1.405096 0.000000 8 C 2.428651 1.404775 0.000000 9 C 2.810972 2.430729 1.394505 0.000000 10 H 3.420317 3.888956 3.403013 2.161274 0.000000 11 H 2.164597 3.411178 3.877518 3.404851 2.480414 12 H 3.412656 2.162460 1.089841 2.154847 4.303881 13 H 3.898658 3.416893 2.157301 1.088298 2.491986 14 C 2.533831 1.499051 2.495734 3.774495 5.358265 15 C 1.488608 2.541429 3.804429 4.287046 4.636190 16 H 2.927108 2.161711 3.121472 4.275765 5.694728 17 H 3.462343 2.191976 2.656789 4.046834 5.911053 18 H 2.149492 3.307450 4.520320 4.852826 4.863041 19 H 2.124863 3.231044 4.340543 4.662034 4.773561 11 12 13 14 15 11 H 0.000000 12 H 4.966481 0.000000 13 H 4.302886 2.483105 0.000000 14 C 4.675976 2.699533 4.641566 0.000000 15 C 2.674594 4.681180 5.371517 3.031308 0.000000 16 H 4.910754 3.355906 5.138162 1.111177 3.291796 17 H 5.576725 2.395710 4.725037 1.101909 4.072499 18 H 2.647012 5.446489 5.929858 3.751626 1.110494 19 H 2.707462 5.230745 5.704062 3.858271 1.112295 16 17 18 19 16 H 0.000000 17 H 1.798242 0.000000 18 H 3.708995 4.845312 0.000000 19 H 4.296783 4.805040 1.772087 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 16 0 2.187081 -0.283254 -0.388137 2 8 0 1.572925 1.273309 -0.468178 3 8 0 2.930464 -0.435614 0.866054 4 6 0 -3.042742 -0.885879 0.079633 5 6 0 -1.778579 -1.473618 0.078696 6 6 0 -0.618061 -0.677753 0.017224 7 6 0 -0.747949 0.720943 0.049971 8 6 0 -2.023798 1.301885 -0.040085 9 6 0 -3.167879 0.504705 -0.025011 10 1 0 -3.932878 -1.507764 0.164332 11 1 0 -1.686479 -2.558050 0.109127 12 1 0 -2.118492 2.383755 -0.131433 13 1 0 -4.153687 0.961935 -0.084312 14 6 0 0.421961 1.608574 0.350928 15 6 0 0.687668 -1.362680 -0.187470 16 1 0 0.730122 1.512856 1.414220 17 1 0 0.245355 2.673344 0.128940 18 1 0 0.871959 -2.106504 0.616246 19 1 0 0.639975 -1.946131 -1.133256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3503330 0.6872162 0.5627160 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 340.3065610891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011532 -0.002097 0.004132 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731265393076E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003481363 -0.003101659 0.004642747 2 8 -0.014476178 0.001695557 0.002932457 3 8 -0.001809613 -0.001028527 -0.000841115 4 6 -0.000241537 0.000390169 0.001156111 5 6 0.000373551 -0.000456820 -0.002857211 6 6 0.002633624 -0.000952101 -0.003940961 7 6 -0.002532007 0.002150375 0.005892838 8 6 0.000133011 -0.000148124 -0.000097350 9 6 -0.000111418 -0.000218011 -0.000267096 10 1 0.000057318 -0.000223028 -0.000918476 11 1 -0.000153570 0.000081020 0.000299219 12 1 -0.000300030 0.000364268 0.001664993 13 1 0.000012949 -0.000048715 0.000080125 14 6 0.014183665 -0.007034657 -0.004819066 15 6 0.004055025 0.004754360 -0.001412210 16 1 -0.000974574 0.000489940 -0.000082266 17 1 0.001074472 0.001009468 -0.002628420 18 1 0.001777014 0.002754890 -0.000297803 19 1 -0.000220340 -0.000478405 0.001493486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014476178 RMS 0.003482572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028738675 RMS 0.006604943 Search for a saddle point. Step number 54 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 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 --- -0.02544 -0.00067 0.00919 0.01410 0.02069 Eigenvalues --- 0.02365 0.02683 0.02750 0.03097 0.03479 Eigenvalues --- 0.04606 0.04824 0.06626 0.08153 0.08852 Eigenvalues --- 0.09285 0.10429 0.10956 0.11046 0.11125 Eigenvalues --- 0.13129 0.14419 0.15186 0.15704 0.16491 Eigenvalues --- 0.17196 0.17466 0.19841 0.22109 0.25089 Eigenvalues --- 0.25902 0.27384 0.27543 0.27765 0.28080 Eigenvalues --- 0.28645 0.29140 0.29333 0.32543 0.35682 Eigenvalues --- 0.38230 0.45746 0.47716 0.51898 0.52457 Eigenvalues --- 0.53066 0.68004 0.87489 1.36115 6.68374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D38 D28 D20 D23 1 0.37193 -0.33681 0.30802 -0.30412 0.30189 D37 D12 D36 D16 D26 1 -0.25028 0.20733 -0.18107 0.16215 0.16191 RFO step: Lambda0=1.628624499D-03 Lambda=-4.05434234D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.09597761 RMS(Int)= 0.04810067 Iteration 2 RMS(Cart)= 0.10234578 RMS(Int)= 0.00916010 Iteration 3 RMS(Cart)= 0.00657127 RMS(Int)= 0.00759011 Iteration 4 RMS(Cart)= 0.00024142 RMS(Int)= 0.00758943 Iteration 5 RMS(Cart)= 0.00001590 RMS(Int)= 0.00758942 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00758942 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00758942 Iteration 1 RMS(Cart)= 0.00117982 RMS(Int)= 0.00020924 Iteration 2 RMS(Cart)= 0.00017414 RMS(Int)= 0.00022201 Iteration 3 RMS(Cart)= 0.00002571 RMS(Int)= 0.00022591 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00022652 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00022661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16577 0.00262 0.00000 -0.03562 -0.03562 3.13016 R2 2.77013 -0.00160 0.00000 -0.00282 -0.00282 2.76731 R3 2.74372 -0.02298 0.00000 0.00000 0.00000 2.74372 R4 3.81663 0.00279 0.00000 -0.14106 -0.14628 3.67035 R5 2.63449 0.00202 0.00000 -0.00098 -0.00079 2.63370 R6 2.64584 0.00290 0.00000 -0.00125 -0.00094 2.64490 R7 2.05820 -0.00002 0.00000 0.00024 0.00024 2.05845 R8 2.66175 -0.00112 0.00000 0.00451 0.00438 2.66613 R9 2.05746 -0.00004 0.00000 0.00169 0.00169 2.05915 R10 2.65525 -0.00870 0.00000 0.00116 0.00084 2.65608 R11 2.81306 0.00175 0.00000 -0.01705 -0.01705 2.79601 R12 2.65464 -0.00189 0.00000 0.00291 0.00274 2.65738 R13 2.83280 -0.00932 0.00000 0.01708 0.01708 2.84987 R14 2.63523 0.00126 0.00000 -0.00087 -0.00074 2.63449 R15 2.05950 -0.00003 0.00000 -0.00029 -0.00029 2.05921 R16 2.05659 -0.00005 0.00000 0.00024 0.00024 2.05683 R17 2.09982 -0.00025 0.00000 -0.01618 -0.01618 2.08364 R18 2.08231 0.00203 0.00000 0.01414 0.01547 2.09778 R19 2.09853 -0.00154 0.00000 0.00406 0.00406 2.10259 R20 2.10193 -0.00082 0.00000 0.00557 0.00557 2.10751 A1 1.90008 0.00173 0.00000 0.05280 0.05280 1.95288 A2 2.06942 -0.01055 0.00000 0.12408 0.12783 2.19724 A3 2.62790 -0.01243 0.00000 0.17315 0.14394 2.77183 A4 2.09406 0.00092 0.00000 0.00045 -0.00005 2.09402 A5 2.09489 -0.00047 0.00000 -0.00151 -0.00145 2.09344 A6 2.09423 -0.00045 0.00000 0.00113 0.00119 2.09542 A7 2.10475 -0.00324 0.00000 0.00885 0.00795 2.11270 A8 2.09047 0.00148 0.00000 -0.00916 -0.00880 2.08167 A9 2.08783 0.00176 0.00000 0.00061 0.00098 2.08881 A10 2.07747 0.00094 0.00000 -0.00588 -0.00768 2.06979 A11 2.05864 0.01280 0.00000 -0.00920 -0.00884 2.04979 A12 2.14398 -0.01378 0.00000 0.01096 0.01109 2.15506 A13 2.08763 0.00642 0.00000 0.01026 0.00823 2.09586 A14 2.11995 -0.02566 0.00000 0.03444 0.03409 2.15404 A15 2.06781 0.01950 0.00000 -0.05254 -0.05214 2.01568 A16 2.10369 -0.00506 0.00000 0.00246 0.00152 2.10520 A17 2.08841 0.00264 0.00000 0.00304 0.00346 2.09187 A18 2.09105 0.00242 0.00000 -0.00564 -0.00526 2.08579 A19 2.08891 0.00007 0.00000 -0.00031 -0.00076 2.08815 A20 2.09706 -0.00009 0.00000 -0.00125 -0.00110 2.09596 A21 2.09716 0.00002 0.00000 0.00137 0.00151 2.09867 A22 1.94838 -0.02874 0.00000 0.04099 0.04206 1.99044 A23 1.87560 0.00586 0.00000 0.01602 0.00837 1.88397 A24 1.93643 0.00332 0.00000 0.01258 0.01451 1.95095 A25 1.98957 0.00678 0.00000 -0.01259 0.00961 1.99918 A26 1.89701 -0.00066 0.00000 0.04269 0.02064 1.91765 A27 1.93289 0.00192 0.00000 -0.00393 -0.00397 1.92892 A28 1.89723 0.00064 0.00000 -0.01545 -0.01549 1.88173 A29 1.84540 -0.00002 0.00000 -0.00257 -0.00267 1.84273 D1 -1.31370 0.00584 0.00000 -0.00373 0.02541 -1.28829 D2 -1.28926 -0.00204 0.00000 -0.29440 -0.32354 -1.61279 D3 -1.01494 0.00819 0.00000 0.21952 0.19510 -0.81984 D4 1.11210 -0.00155 0.00000 0.27103 0.24727 1.35937 D5 0.03646 -0.00007 0.00000 -0.00304 -0.00276 0.03370 D6 -3.08740 0.00001 0.00000 -0.02246 -0.02251 -3.10991 D7 -3.10236 -0.00034 0.00000 -0.03276 -0.03253 -3.13489 D8 0.05696 -0.00027 0.00000 -0.05218 -0.05228 0.00468 D9 -0.07428 0.00023 0.00000 0.04235 0.04257 -0.03171 D10 3.07791 0.00031 0.00000 0.06267 0.06241 3.14031 D11 3.06454 0.00050 0.00000 0.07206 0.07237 3.13691 D12 -0.06646 0.00059 0.00000 0.09238 0.09221 0.02575 D13 0.07600 -0.00035 0.00000 -0.08348 -0.08360 -0.00760 D14 -2.98352 0.00078 0.00000 -0.02964 -0.03055 -3.01407 D15 -3.08330 -0.00042 0.00000 -0.06419 -0.06387 3.13602 D16 0.14037 0.00071 0.00000 -0.01035 -0.01082 0.12955 D17 -0.15003 -0.00007 0.00000 0.12994 0.12993 -0.02009 D18 2.85567 0.00375 0.00000 0.05779 0.05610 2.91177 D19 2.90526 0.00010 0.00000 0.07227 0.07241 2.97768 D20 -0.37223 0.00392 0.00000 0.00012 -0.00142 -0.37365 D21 -1.01000 -0.00290 0.00000 0.02523 0.02522 -0.98478 D22 1.01015 -0.00149 0.00000 0.01091 0.01099 1.02113 D23 2.21702 -0.00253 0.00000 0.08216 0.08209 2.29911 D24 -2.04602 -0.00112 0.00000 0.06785 0.06785 -1.97817 D25 0.11390 -0.00017 0.00000 -0.09157 -0.09188 0.02202 D26 -3.01807 -0.00071 0.00000 -0.07418 -0.07405 -3.09211 D27 -2.89584 -0.00039 0.00000 -0.02817 -0.03000 -2.92584 D28 0.25537 -0.00094 0.00000 -0.01078 -0.01217 0.24320 D29 0.87419 -0.00979 0.00000 -0.26405 -0.27055 0.60365 D30 -1.21737 -0.00024 0.00000 -0.32028 -0.32207 -1.53944 D31 2.91742 -0.00702 0.00000 -0.37728 -0.36926 2.54816 D32 -2.40180 -0.00694 0.00000 -0.33076 -0.33707 -2.73887 D33 1.78982 0.00260 0.00000 -0.38699 -0.38860 1.40123 D34 -0.35857 -0.00417 0.00000 -0.44398 -0.43579 -0.79436 D35 -0.00094 0.00020 0.00000 0.00551 0.00501 0.00407 D36 3.13006 0.00012 0.00000 -0.01483 -0.01487 3.11518 D37 3.13102 0.00075 0.00000 -0.01185 -0.01271 3.11830 D38 -0.02117 0.00066 0.00000 -0.03219 -0.03260 -0.05377 Item Value Threshold Converged? Maximum Force 0.025657 0.000450 NO RMS Force 0.006069 0.000300 NO Maximum Displacement 0.788098 0.001800 NO RMS Displacement 0.179463 0.001200 NO Predicted change in Energy=-2.441915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.386071 -0.257707 0.182822 2 8 0 1.746475 1.206994 -0.252207 3 8 0 2.808379 -0.274340 1.584904 4 6 0 -2.955635 -0.903242 0.153260 5 6 0 -1.683587 -1.463651 0.254346 6 6 0 -0.526052 -0.662010 0.164896 7 6 0 -0.679245 0.720253 -0.038627 8 6 0 -1.964509 1.274779 -0.173051 9 6 0 -3.098608 0.469294 -0.080498 10 1 0 -3.837287 -1.538190 0.231146 11 1 0 -1.585329 -2.538116 0.406736 12 1 0 -2.077433 2.339271 -0.376824 13 1 0 -4.091160 0.908656 -0.160952 14 6 0 0.441774 1.714320 0.133061 15 6 0 0.780726 -1.354206 0.116248 16 1 0 0.511537 2.076901 1.172016 17 1 0 0.404965 2.576105 -0.565714 18 1 0 0.904023 -2.017274 1.001183 19 1 0 0.774395 -2.033326 -0.768357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.656407 0.000000 3 O 1.464396 2.587850 0.000000 4 C 5.380651 5.169849 5.972350 0.000000 5 C 4.245177 4.376559 4.833487 1.393694 0.000000 6 C 2.940109 2.971789 3.644878 2.441557 1.410857 7 C 3.225152 2.483275 3.973485 2.802589 2.421564 8 C 4.626305 3.712447 5.317013 2.415075 2.785783 9 C 5.538914 4.903928 6.182155 1.399622 2.418819 10 H 6.353909 6.240839 6.898902 1.089282 2.155115 11 H 4.585021 5.055786 5.081085 2.148208 1.089657 12 H 5.194263 3.989969 5.877967 3.400900 3.875011 13 H 6.590379 5.845965 7.214646 2.161278 3.405396 14 C 2.769776 1.451915 3.415177 4.288872 3.825097 15 C 1.945218 2.761916 2.726616 3.763659 2.470605 16 H 3.153218 2.076108 3.312747 4.684058 4.265700 17 H 3.537737 1.942267 4.304253 4.890441 4.621058 18 H 2.441773 3.560424 2.646718 4.105728 2.749544 19 H 2.579741 3.422138 3.573368 4.004945 2.722521 6 7 8 9 10 6 C 0.000000 7 C 1.405539 0.000000 8 C 2.436087 1.406226 0.000000 9 C 2.821012 2.432704 1.394114 0.000000 10 H 3.425837 3.891859 3.403450 2.161657 0.000000 11 H 2.168024 3.411202 3.875319 3.401753 2.470223 12 H 3.421685 2.165762 1.089687 2.151144 4.301328 13 H 3.909368 3.419301 2.157971 1.088426 2.491034 14 C 2.566056 1.508088 2.465177 3.758989 5.375761 15 C 1.479585 2.541433 3.812030 4.291048 4.623105 16 H 3.097179 2.173503 2.929745 4.145641 5.732922 17 H 3.447604 2.213034 2.731673 4.116929 5.963146 18 H 2.140381 3.328963 4.521605 4.834678 4.827267 19 H 2.107755 3.198089 4.335844 4.662232 4.744657 11 12 13 14 15 11 H 0.000000 12 H 4.964377 0.000000 13 H 4.299034 2.479587 0.000000 14 C 4.718819 2.645175 4.613353 0.000000 15 C 2.661624 4.696165 5.378909 3.087236 0.000000 16 H 5.126488 3.028285 4.932182 1.102615 3.599946 17 H 5.573346 2.500813 4.812416 1.110097 4.006697 18 H 2.611804 5.455957 5.904530 3.859029 1.112642 19 H 2.684018 5.235057 5.718201 3.868855 1.115244 16 17 18 19 16 H 0.000000 17 H 1.811151 0.000000 18 H 4.116491 4.878869 0.000000 19 H 4.552814 4.628650 1.774354 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 16 0 2.282876 -0.268826 -0.296442 2 8 0 1.622500 1.243702 -0.437319 3 8 0 2.845422 -0.497043 1.036192 4 6 0 -3.042458 -0.912385 0.125520 5 6 0 -1.774544 -1.479266 0.009671 6 6 0 -0.621225 -0.671171 -0.076090 7 6 0 -0.775341 0.725681 -0.051746 8 6 0 -2.059874 1.291778 0.031795 9 6 0 -3.189618 0.479456 0.117619 10 1 0 -3.920242 -1.553445 0.196753 11 1 0 -1.676051 -2.564229 -0.012829 12 1 0 -2.178323 2.374645 0.003775 13 1 0 -4.179077 0.924084 0.206776 14 6 0 0.370876 1.684319 0.152045 15 6 0 0.664187 -1.345551 -0.362621 16 1 0 0.550991 1.885326 1.221117 17 1 0 0.274977 2.642011 -0.401076 18 1 0 0.867792 -2.134885 0.394656 19 1 0 0.558530 -1.882720 -1.334246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2870402 0.6742678 0.5538580 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 338.9112745297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000106 0.003889 -0.001390 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669020851285E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-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 16 -0.032200022 -0.014397992 -0.000237520 2 8 -0.007581140 0.003059523 -0.000145545 3 8 -0.004695831 -0.001806873 -0.005135752 4 6 0.000714238 -0.000663922 -0.001358237 5 6 -0.000661960 -0.000370425 0.000452330 6 6 0.000676139 0.005376838 -0.011207935 7 6 0.002862681 0.008098489 0.014490925 8 6 -0.001331319 -0.001994472 -0.003245240 9 6 -0.000051835 0.000801022 0.001481164 10 1 0.000018772 0.000269445 0.000722496 11 1 0.000397420 0.000358446 0.000277645 12 1 0.000051147 0.000249982 0.001553445 13 1 0.000187454 -0.000136111 -0.001121203 14 6 0.016251427 -0.012761265 -0.011265874 15 6 0.023688431 0.005292320 0.010891290 16 1 -0.000245503 -0.001166447 0.002023987 17 1 -0.005667084 0.001256773 0.000526004 18 1 -0.000770825 0.000616165 -0.001989673 19 1 0.008357811 0.007918504 0.003287694 ------------------------------------------------------------------- Cartesian Forces: Max 0.032200022 RMS 0.007583892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132361057 RMS 0.025894044 Search for a saddle point. Step number 55 out of a maximum of 97 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 --- -0.03410 0.00552 0.00912 0.01423 0.02086 Eigenvalues --- 0.02348 0.02697 0.02753 0.03112 0.03805 Eigenvalues --- 0.04622 0.05086 0.07109 0.08194 0.08831 Eigenvalues --- 0.09027 0.10584 0.10952 0.11045 0.11120 Eigenvalues --- 0.12824 0.14009 0.15184 0.15797 0.16408 Eigenvalues --- 0.17044 0.17608 0.20096 0.21979 0.24287 Eigenvalues --- 0.25944 0.27334 0.27526 0.27763 0.28131 Eigenvalues --- 0.28586 0.29117 0.29259 0.31918 0.35553 Eigenvalues --- 0.38131 0.45728 0.47223 0.51907 0.52480 Eigenvalues --- 0.53065 0.67960 0.86906 1.38833 6.80447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D38 D20 D28 D24 1 0.30671 -0.30661 -0.29081 0.29026 0.27895 D37 D30 D23 D34 D26 1 -0.23647 0.21316 0.20282 0.20066 0.18841 RFO step: Lambda0=8.987814150D-03 Lambda=-2.48684248D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08053548 RMS(Int)= 0.00714976 Iteration 2 RMS(Cart)= 0.00973121 RMS(Int)= 0.00240070 Iteration 3 RMS(Cart)= 0.00022237 RMS(Int)= 0.00239885 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00239885 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00239885 Iteration 1 RMS(Cart)= 0.00039557 RMS(Int)= 0.00007577 Iteration 2 RMS(Cart)= 0.00006153 RMS(Int)= 0.00008060 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00008215 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00008241 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13016 -0.00133 0.00000 0.00440 0.00440 3.13455 R2 2.76731 -0.00625 0.00000 0.00401 0.00401 2.77132 R3 2.74372 -0.05815 0.00000 0.00000 0.00000 2.74372 R4 3.67035 0.01959 0.00000 0.09841 0.09647 3.76683 R5 2.63370 0.00617 0.00000 0.00086 0.00074 2.63444 R6 2.64490 0.00984 0.00000 -0.00104 -0.00114 2.64376 R7 2.05845 -0.00012 0.00000 -0.00031 -0.00031 2.05814 R8 2.66613 -0.00287 0.00000 -0.00390 -0.00391 2.66222 R9 2.05915 -0.00028 0.00000 -0.00045 -0.00045 2.05871 R10 2.65608 -0.02467 0.00000 0.00486 0.00496 2.66105 R11 2.79601 0.02075 0.00000 0.01963 0.01963 2.81564 R12 2.65738 -0.00616 0.00000 -0.00207 -0.00196 2.65542 R13 2.84987 -0.04401 0.00000 -0.01071 -0.01071 2.83917 R14 2.63449 0.00237 0.00000 0.00022 0.00024 2.63474 R15 2.05921 -0.00005 0.00000 0.00087 0.00087 2.06008 R16 2.05683 -0.00014 0.00000 0.00014 0.00014 2.05697 R17 2.08364 0.00151 0.00000 0.00495 0.00495 2.08859 R18 2.09778 -0.00173 0.00000 -0.00388 -0.00318 2.09460 R19 2.10259 -0.00204 0.00000 -0.00591 -0.00591 2.09668 R20 2.10751 -0.00748 0.00000 -0.01068 -0.01068 2.09682 A1 1.95288 0.00229 0.00000 -0.03127 -0.03127 1.92161 A2 2.19724 -0.04423 0.00000 -0.09126 -0.09161 2.10563 A3 2.77183 -0.05992 0.00000 -0.09670 -0.10030 2.67154 A4 2.09402 0.00382 0.00000 -0.00197 -0.00221 2.09181 A5 2.09344 -0.00179 0.00000 0.00103 0.00113 2.09456 A6 2.09542 -0.00198 0.00000 0.00073 0.00083 2.09625 A7 2.11270 -0.00905 0.00000 -0.00029 -0.00050 2.11219 A8 2.08167 0.00496 0.00000 -0.00048 -0.00052 2.08116 A9 2.08881 0.00408 0.00000 0.00072 0.00068 2.08949 A10 2.06979 -0.00086 0.00000 0.00459 0.00428 2.07407 A11 2.04979 0.03940 0.00000 -0.00106 -0.00155 2.04825 A12 2.15506 -0.03790 0.00000 -0.00969 -0.01002 2.14504 A13 2.09586 0.02305 0.00000 -0.00655 -0.00685 2.08901 A14 2.15404 -0.09827 0.00000 -0.03434 -0.03469 2.11935 A15 2.01568 0.07571 0.00000 0.03059 0.02971 2.04538 A16 2.10520 -0.01653 0.00000 0.00345 0.00317 2.10837 A17 2.09187 0.00812 0.00000 -0.00524 -0.00570 2.08616 A18 2.08579 0.00839 0.00000 0.00054 0.00010 2.08589 A19 2.08815 -0.00032 0.00000 0.00125 0.00102 2.08917 A20 2.09596 0.00023 0.00000 0.00031 0.00019 2.09615 A21 2.09867 0.00008 0.00000 -0.00240 -0.00251 2.09616 A22 1.99044 -0.13236 0.00000 -0.02810 -0.02711 1.96333 A23 1.88397 0.04832 0.00000 0.01762 0.01533 1.89930 A24 1.95095 0.01545 0.00000 0.01170 0.01252 1.96346 A25 1.99918 0.03056 0.00000 -0.05038 -0.04421 1.95497 A26 1.91765 -0.00191 0.00000 -0.00822 -0.01521 1.90244 A27 1.92892 -0.00058 0.00000 0.00244 0.00230 1.93122 A28 1.88173 0.01281 0.00000 0.02365 0.02350 1.90523 A29 1.84273 -0.00034 0.00000 0.01964 0.01934 1.86208 D1 -1.28829 0.00951 0.00000 -0.06670 -0.05510 -1.34339 D2 -1.61279 -0.00064 0.00000 0.10945 0.09785 -1.51494 D3 -0.81984 0.04672 0.00000 -0.08122 -0.08806 -0.90790 D4 1.35937 0.01065 0.00000 -0.07225 -0.07937 1.28000 D5 0.03370 -0.00172 0.00000 0.01218 0.01207 0.04577 D6 -3.10991 -0.00234 0.00000 -0.01416 -0.01405 -3.12396 D7 -3.13489 0.00025 0.00000 0.00296 0.00282 -3.13207 D8 0.00468 -0.00037 0.00000 -0.02338 -0.02329 -0.01862 D9 -0.03171 0.00098 0.00000 0.03515 0.03499 0.00328 D10 3.14031 0.00147 0.00000 0.06694 0.06699 -3.07589 D11 3.13691 -0.00100 0.00000 0.04437 0.04425 -3.10203 D12 0.02575 -0.00051 0.00000 0.07617 0.07624 0.10199 D13 -0.00760 -0.00070 0.00000 -0.04788 -0.04775 -0.05535 D14 -3.01407 -0.00267 0.00000 0.00129 0.00175 -3.01232 D15 3.13602 -0.00008 0.00000 -0.02143 -0.02151 3.11451 D16 0.12955 -0.00204 0.00000 0.02773 0.02800 0.15754 D17 -0.02009 0.00343 0.00000 0.03668 0.03655 0.01646 D18 2.91177 0.01568 0.00000 -0.02027 -0.01930 2.89247 D19 2.97768 0.01211 0.00000 -0.01484 -0.01506 2.96261 D20 -0.37365 0.02437 0.00000 -0.07180 -0.07091 -0.44456 D21 -0.98478 0.00351 0.00000 0.00058 0.00051 -0.98427 D22 1.02113 0.01000 0.00000 0.03856 0.03873 1.05987 D23 2.29911 -0.00209 0.00000 0.05112 0.05095 2.35005 D24 -1.97817 0.00441 0.00000 0.08910 0.08917 -1.88899 D25 0.02202 -0.00425 0.00000 0.00987 0.00987 0.03189 D26 -3.09211 -0.00398 0.00000 0.06280 0.06249 -3.02963 D27 -2.92584 0.00426 0.00000 0.06967 0.07067 -2.85518 D28 0.24320 0.00453 0.00000 0.12260 0.12329 0.36649 D29 0.60365 -0.00485 0.00000 0.17760 0.17549 0.77914 D30 -1.53944 0.01945 0.00000 0.16629 0.16610 -1.37334 D31 2.54816 -0.01619 0.00000 0.20903 0.21143 2.75960 D32 -2.73887 0.00224 0.00000 0.11936 0.11719 -2.62169 D33 1.40123 0.02654 0.00000 0.10805 0.10779 1.50902 D34 -0.79436 -0.00910 0.00000 0.15079 0.15313 -0.64123 D35 0.00407 0.00210 0.00000 -0.04625 -0.04611 -0.04204 D36 3.11518 0.00162 0.00000 -0.07805 -0.07806 3.03713 D37 3.11830 0.00183 0.00000 -0.09909 -0.09881 3.01949 D38 -0.05377 0.00134 0.00000 -0.13089 -0.13076 -0.18453 Item Value Threshold Converged? Maximum Force 0.123417 0.000450 NO RMS Force 0.025143 0.000300 NO Maximum Displacement 0.292593 0.001800 NO RMS Displacement 0.078157 0.001200 NO Predicted change in Energy=-8.236479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.272095 -0.303506 0.102575 2 8 0 1.721454 1.201339 -0.325955 3 8 0 2.814990 -0.272534 1.464551 4 6 0 -2.952245 -0.897702 0.141662 5 6 0 -1.679407 -1.452405 0.266784 6 6 0 -0.526466 -0.645120 0.206003 7 6 0 -0.674002 0.731352 -0.051847 8 6 0 -1.959027 1.273699 -0.222504 9 6 0 -3.093792 0.472596 -0.102276 10 1 0 -3.832769 -1.536020 0.200046 11 1 0 -1.580309 -2.523366 0.440162 12 1 0 -2.066689 2.315404 -0.525294 13 1 0 -4.084986 0.920880 -0.139788 14 6 0 0.453631 1.696960 0.179060 15 6 0 0.792979 -1.336747 0.178974 16 1 0 0.573145 1.960344 1.245777 17 1 0 0.331251 2.627326 -0.410880 18 1 0 0.902894 -2.004380 1.058293 19 1 0 0.846753 -1.983609 -0.720953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.658734 0.000000 3 O 1.466517 2.563988 0.000000 4 C 5.258167 5.144716 5.949947 0.000000 5 C 4.118410 4.354257 4.798577 1.394083 0.000000 6 C 2.821230 2.957285 3.589999 2.439742 1.408785 7 C 3.126382 2.456468 3.934504 2.807428 2.425110 8 C 4.527211 3.682646 5.294170 2.415384 2.783745 9 C 5.425591 4.875212 6.158236 1.399020 2.417089 10 H 6.228801 6.214435 6.883900 1.089120 2.156019 11 H 4.459009 5.036070 5.043240 2.148045 1.089421 12 H 5.106657 3.953594 5.872623 3.398984 3.869595 13 H 6.478452 5.816190 7.183858 2.160915 3.403615 14 C 2.704537 1.451914 3.332778 4.281782 3.804740 15 C 1.805881 2.749345 2.621790 3.771055 2.476647 16 H 3.052599 2.089269 3.171668 4.670746 4.204673 17 H 3.552504 1.993318 4.253868 4.848966 4.598498 18 H 2.383502 3.586477 2.611599 4.114249 2.756708 19 H 2.352136 3.326412 3.402670 4.044216 2.763926 6 7 8 9 10 6 C 0.000000 7 C 1.408165 0.000000 8 C 2.432636 1.405188 0.000000 9 C 2.817000 2.434108 1.394243 0.000000 10 H 3.424235 3.896439 3.403525 2.161487 0.000000 11 H 2.166385 3.414185 3.873017 3.400097 2.471050 12 H 3.416400 2.161700 1.090148 2.151704 4.298678 13 H 3.903203 3.417377 2.156624 1.088500 2.493082 14 C 2.539026 1.502423 2.482201 3.763300 5.368969 15 C 1.489971 2.546045 3.814335 4.296489 4.630087 16 H 3.013092 2.179364 3.006531 4.180559 5.721031 17 H 3.438769 2.175812 2.667052 4.058204 5.919945 18 H 2.148733 3.347125 4.536170 4.843122 4.835541 19 H 2.129912 3.182988 4.327922 4.684399 4.790251 11 12 13 14 15 11 H 0.000000 12 H 4.958061 0.000000 13 H 4.297974 2.483312 0.000000 14 C 4.692147 2.688977 4.615519 0.000000 15 C 2.666230 4.691684 5.384518 3.052627 0.000000 16 H 5.038853 3.198669 4.969755 1.105234 3.472349 17 H 5.559494 2.420847 4.742215 1.108417 4.034228 18 H 2.611078 5.476012 5.905209 3.830771 1.109513 19 H 2.744113 5.196916 5.752900 3.809351 1.109590 16 17 18 19 16 H 0.000000 17 H 1.802191 0.000000 18 H 3.982829 4.892643 0.000000 19 H 4.415615 4.650012 1.780253 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 16 0 2.186574 -0.286983 -0.325570 2 8 0 1.609523 1.262549 -0.457333 3 8 0 2.852730 -0.468390 0.968262 4 6 0 -3.016076 -0.919703 0.099181 5 6 0 -1.741094 -1.477503 0.017042 6 6 0 -0.592941 -0.662028 -0.020651 7 6 0 -0.753811 0.736754 -0.042089 8 6 0 -2.045207 1.289488 -0.005553 9 6 0 -3.169746 0.470821 0.089887 10 1 0 -3.891997 -1.565899 0.136273 11 1 0 -1.634062 -2.561620 0.008387 12 1 0 -2.172885 2.365190 -0.127969 13 1 0 -4.156979 0.911799 0.215349 14 6 0 0.397114 1.662061 0.234411 15 6 0 0.713474 -1.330512 -0.278378 16 1 0 0.616169 1.753738 1.313833 17 1 0 0.227560 2.673293 -0.186598 18 1 0 0.899114 -2.128364 0.469945 19 1 0 0.679596 -1.825942 -1.270645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201755 0.6938584 0.5667358 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 340.6256225526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000541 -0.001277 -0.001166 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709914620728E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.016501857 0.002761025 0.001567023 2 8 -0.017359485 0.006664873 0.002766775 3 8 -0.002885134 -0.000292961 0.000077129 4 6 0.000531690 -0.000168569 -0.001370747 5 6 -0.000062106 -0.000696118 0.002594302 6 6 -0.000536524 -0.001467698 -0.016427854 7 6 -0.000802964 0.000834530 0.021906889 8 6 0.000448245 -0.001067309 -0.007124725 9 6 -0.000369436 0.000624575 0.003077983 10 1 -0.000095876 0.000295804 0.001499087 11 1 0.000442241 -0.000009513 -0.000312968 12 1 -0.000275108 0.001285707 0.004380881 13 1 -0.000107858 -0.000466549 -0.003489127 14 6 0.012978359 -0.004139981 -0.015307380 15 6 -0.006123339 0.000926872 0.004526212 16 1 0.000106751 -0.002316304 0.000695695 17 1 0.000692342 0.001555079 0.000072336 18 1 -0.001309226 -0.001839129 0.001048209 19 1 -0.001774430 -0.002484335 -0.000179720 ------------------------------------------------------------------- Cartesian Forces: Max 0.021906889 RMS 0.005935799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037294991 RMS 0.007346097 Search for a saddle point. Step number 56 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05846 0.00285 0.00935 0.01420 0.02063 Eigenvalues --- 0.02358 0.02703 0.02756 0.03104 0.04025 Eigenvalues --- 0.04725 0.04903 0.06761 0.08135 0.08812 Eigenvalues --- 0.09135 0.10928 0.11014 0.11102 0.11461 Eigenvalues --- 0.13193 0.14195 0.15180 0.15743 0.16420 Eigenvalues --- 0.16994 0.17549 0.20319 0.22027 0.24689 Eigenvalues --- 0.26357 0.27374 0.27571 0.27766 0.28094 Eigenvalues --- 0.28599 0.29126 0.29269 0.32247 0.35684 Eigenvalues --- 0.38206 0.45747 0.47360 0.51884 0.52463 Eigenvalues --- 0.53033 0.67955 0.87109 1.39480 6.76819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D38 D34 D28 D24 1 0.30212 -0.29734 0.25739 0.24991 0.24282 D20 D37 D30 D26 D19 1 -0.24120 -0.23226 0.22238 0.20836 -0.19429 RFO step: Lambda0=5.523466861D-05 Lambda=-7.49830320D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08626962 RMS(Int)= 0.00934154 Iteration 2 RMS(Cart)= 0.00878950 RMS(Int)= 0.00127525 Iteration 3 RMS(Cart)= 0.00017723 RMS(Int)= 0.00126951 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00126951 Iteration 1 RMS(Cart)= 0.00014591 RMS(Int)= 0.00002824 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00003057 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13455 0.00271 0.00000 0.04526 0.04526 3.17982 R2 2.77132 -0.00100 0.00000 -0.00427 -0.00427 2.76704 R3 2.74372 0.00140 0.00000 0.00000 0.00000 2.74372 R4 3.76683 -0.00852 0.00000 0.01301 0.01128 3.77810 R5 2.63444 -0.00214 0.00000 -0.00224 -0.00272 2.63171 R6 2.64376 -0.00286 0.00000 0.00480 0.00434 2.64811 R7 2.05814 -0.00002 0.00000 0.00026 0.00026 2.05840 R8 2.66222 0.00074 0.00000 0.00378 0.00375 2.66597 R9 2.05871 0.00000 0.00000 -0.00127 -0.00127 2.05743 R10 2.66105 0.00568 0.00000 -0.01451 -0.01405 2.64700 R11 2.81564 -0.00667 0.00000 -0.00929 -0.00929 2.80634 R12 2.65542 0.00262 0.00000 0.00433 0.00480 2.66022 R13 2.83917 0.00869 0.00000 -0.01252 -0.01252 2.82664 R14 2.63474 -0.00079 0.00000 -0.00124 -0.00121 2.63352 R15 2.06008 0.00004 0.00000 -0.00125 -0.00125 2.05884 R16 2.05697 0.00003 0.00000 -0.00021 -0.00021 2.05675 R17 2.08859 0.00013 0.00000 0.01436 0.01436 2.10295 R18 2.09460 0.00430 0.00000 -0.00882 -0.00672 2.08788 R19 2.09668 0.00181 0.00000 0.00660 0.00660 2.10328 R20 2.09682 0.00151 0.00000 0.00734 0.00734 2.10416 A1 1.92161 -0.00097 0.00000 -0.02420 -0.02420 1.89741 A2 2.10563 0.01375 0.00000 -0.02799 -0.02332 2.08232 A3 2.67154 0.01848 0.00000 -0.01351 -0.01818 2.65335 A4 2.09181 -0.00111 0.00000 0.00402 0.00335 2.09515 A5 2.09456 0.00060 0.00000 -0.00021 0.00011 2.09467 A6 2.09625 0.00053 0.00000 -0.00353 -0.00321 2.09303 A7 2.11219 0.00258 0.00000 -0.00685 -0.00723 2.10497 A8 2.08116 -0.00087 0.00000 0.00944 0.00941 2.09056 A9 2.08949 -0.00172 0.00000 -0.00182 -0.00184 2.08765 A10 2.07407 0.00098 0.00000 0.00552 0.00463 2.07870 A11 2.04825 -0.01344 0.00000 0.00200 0.00000 2.04825 A12 2.14504 0.01303 0.00000 0.00995 0.00799 2.15303 A13 2.08901 -0.00742 0.00000 0.00566 0.00233 2.09133 A14 2.11935 0.02843 0.00000 0.02016 0.01508 2.13443 A15 2.04538 -0.02030 0.00000 0.01399 0.00887 2.05425 A16 2.10837 0.00532 0.00000 -0.00729 -0.00690 2.10147 A17 2.08616 -0.00249 0.00000 0.00553 0.00471 2.09088 A18 2.08589 -0.00277 0.00000 0.00546 0.00465 2.09054 A19 2.08917 -0.00032 0.00000 0.00057 0.00033 2.08950 A20 2.09615 0.00028 0.00000 0.00000 -0.00003 2.09612 A21 2.09616 0.00012 0.00000 0.00085 0.00083 2.09699 A22 1.96333 0.03729 0.00000 0.01398 0.01356 1.97689 A23 1.89930 -0.01253 0.00000 -0.04098 -0.04201 1.85729 A24 1.96346 -0.00705 0.00000 -0.04161 -0.04181 1.92165 A25 1.95497 -0.01246 0.00000 0.04689 0.04795 2.00292 A26 1.90244 0.00263 0.00000 0.01311 0.01263 1.91508 A27 1.93122 -0.00240 0.00000 -0.01014 -0.01028 1.92094 A28 1.90523 -0.00227 0.00000 -0.01095 -0.01110 1.89414 A29 1.86208 -0.00051 0.00000 -0.02441 -0.02472 1.83735 D1 -1.34339 0.00245 0.00000 0.08401 0.08577 -1.25763 D2 -1.51494 0.00458 0.00000 0.25913 0.25737 -1.25757 D3 -0.90790 -0.01005 0.00000 -0.07006 -0.07135 -0.97925 D4 1.28000 -0.00204 0.00000 -0.14473 -0.14546 1.13454 D5 0.04577 -0.00040 0.00000 -0.00860 -0.00852 0.03726 D6 -3.12396 -0.00071 0.00000 0.02314 0.02326 -3.10070 D7 -3.13207 0.00013 0.00000 0.00027 0.00040 -3.13166 D8 -0.01862 -0.00017 0.00000 0.03202 0.03218 0.01356 D9 0.00328 -0.00015 0.00000 -0.03108 -0.03089 -0.02761 D10 -3.07589 -0.00150 0.00000 -0.05739 -0.05722 -3.13311 D11 -3.10203 -0.00069 0.00000 -0.04003 -0.03987 3.14129 D12 0.10199 -0.00204 0.00000 -0.06634 -0.06620 0.03579 D13 -0.05535 0.00134 0.00000 0.08185 0.08171 0.02636 D14 -3.01232 -0.00341 0.00000 -0.01995 -0.01989 -3.03221 D15 3.11451 0.00163 0.00000 0.04978 0.04981 -3.11886 D16 0.15754 -0.00312 0.00000 -0.05203 -0.05178 0.10576 D17 0.01646 -0.00181 0.00000 -0.11530 -0.11540 -0.09894 D18 2.89247 -0.00180 0.00000 0.06281 0.06264 2.95511 D19 2.96261 0.00018 0.00000 -0.00845 -0.00827 2.95434 D20 -0.44456 0.00018 0.00000 0.16966 0.16978 -0.27478 D21 -0.98427 0.00284 0.00000 -0.07822 -0.07829 -1.06256 D22 1.05987 -0.00054 0.00000 -0.12044 -0.12024 0.93962 D23 2.35005 -0.00058 0.00000 -0.18395 -0.18415 2.16591 D24 -1.88899 -0.00396 0.00000 -0.22617 -0.22611 -2.11510 D25 0.03189 0.00130 0.00000 0.07804 0.07772 0.10961 D26 -3.02963 0.00051 0.00000 0.02409 0.02382 -3.00581 D27 -2.85518 -0.00594 0.00000 -0.09365 -0.09324 -2.94841 D28 0.36649 -0.00673 0.00000 -0.14761 -0.14714 0.21935 D29 0.77914 0.00133 0.00000 -0.00826 -0.00889 0.77025 D30 -1.37334 -0.00526 0.00000 0.06734 0.06649 -1.30685 D31 2.75960 0.00606 0.00000 0.04582 0.04601 2.80561 D32 -2.62169 0.00298 0.00000 0.16434 0.16457 -2.45711 D33 1.50902 -0.00361 0.00000 0.23995 0.23996 1.74898 D34 -0.64123 0.00771 0.00000 0.21842 0.21948 -0.42175 D35 -0.04204 -0.00040 0.00000 -0.00378 -0.00365 -0.04568 D36 3.03713 0.00096 0.00000 0.02249 0.02267 3.05980 D37 3.01949 0.00040 0.00000 0.05017 0.05025 3.06974 D38 -0.18453 0.00176 0.00000 0.07644 0.07657 -0.10796 Item Value Threshold Converged? Maximum Force 0.037087 0.000450 NO RMS Force 0.007387 0.000300 NO Maximum Displacement 0.268062 0.001800 NO RMS Displacement 0.089955 0.001200 NO Predicted change in Energy=-5.511832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.312197 -0.275289 -0.011355 2 8 0 1.680989 1.226124 -0.434167 3 8 0 2.870602 -0.186674 1.339342 4 6 0 -2.959977 -0.901235 0.105535 5 6 0 -1.693080 -1.459808 0.255270 6 6 0 -0.539809 -0.648962 0.202666 7 6 0 -0.686193 0.733274 0.029322 8 6 0 -1.962327 1.277753 -0.208843 9 6 0 -3.096725 0.470857 -0.144175 10 1 0 -3.844435 -1.534929 0.157048 11 1 0 -1.589970 -2.532407 0.411057 12 1 0 -2.061606 2.331004 -0.469212 13 1 0 -4.086681 0.909744 -0.253490 14 6 0 0.455812 1.684903 0.195531 15 6 0 0.777643 -1.333856 0.227596 16 1 0 0.688269 1.818492 1.275583 17 1 0 0.308638 2.671717 -0.279079 18 1 0 0.889358 -1.912445 1.171808 19 1 0 0.796796 -2.093754 -0.586048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682687 0.000000 3 O 1.464257 2.560568 0.000000 4 C 5.310489 5.133760 6.002376 0.000000 5 C 4.185263 4.367367 4.860378 1.392641 0.000000 6 C 2.884333 2.975474 3.624450 2.435219 1.410771 7 C 3.163732 2.461966 3.900416 2.801342 2.423733 8 C 4.552197 3.650642 5.281914 2.417049 2.789648 9 C 5.461760 4.845728 6.184024 1.401318 2.420174 10 H 6.286428 6.205099 6.950347 1.089260 2.154905 11 H 4.527685 5.053725 5.124537 2.151972 1.088747 12 H 5.112000 3.902435 5.825481 3.403641 3.876976 13 H 6.512187 5.779166 7.221013 2.162870 3.406309 14 C 2.707641 1.451915 3.262255 4.285304 3.809268 15 C 1.879500 2.794184 2.632961 3.764553 2.474086 16 H 2.945721 2.063889 2.964343 4.698470 4.178411 17 H 3.573622 1.999285 4.165734 4.857752 4.621894 18 H 2.470754 3.613371 2.632808 4.120299 2.777393 19 H 2.435884 3.438961 3.412441 4.001716 2.703551 6 7 8 9 10 6 C 0.000000 7 C 1.400733 0.000000 8 C 2.430047 1.407727 0.000000 9 C 2.812848 2.430972 1.393600 0.000000 10 H 3.421633 3.890443 3.404025 2.161708 0.000000 11 H 2.166479 3.409869 3.878175 3.405611 2.478325 12 H 3.412841 2.166342 1.089489 2.153432 4.303036 13 H 3.901019 3.416788 2.156457 1.088386 2.490712 14 C 2.537369 1.495795 2.485294 3.769593 5.372237 15 C 1.485052 2.540700 3.810304 4.290213 4.626987 16 H 2.957644 2.149422 3.085706 4.261222 5.748213 17 H 3.461048 2.200537 2.665587 4.056906 5.927402 18 H 2.139659 3.284427 4.496183 4.827090 4.856033 19 H 2.120378 3.251157 4.372882 4.683160 4.733445 11 12 13 14 15 11 H 0.000000 12 H 4.964885 0.000000 13 H 4.303904 2.483435 0.000000 14 C 4.692269 2.682671 4.629983 0.000000 15 C 2.660033 4.688078 5.378367 3.036036 0.000000 16 H 4.986793 3.296785 5.095492 1.112832 3.323186 17 H 5.582465 2.402143 4.735402 1.104860 4.064641 18 H 2.666489 5.422913 5.895523 3.752598 1.113005 19 H 2.623602 5.269021 5.742817 3.873678 1.113476 16 17 18 19 16 H 0.000000 17 H 1.813584 0.000000 18 H 3.737793 4.843227 0.000000 19 H 4.333949 4.800233 1.769605 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 16 0 2.216332 -0.295862 -0.370593 2 8 0 1.585529 1.257808 -0.510701 3 8 0 2.876605 -0.419257 0.930507 4 6 0 -3.043614 -0.887521 0.058585 5 6 0 -1.780585 -1.473145 0.023216 6 6 0 -0.618405 -0.673598 0.004844 7 6 0 -0.749472 0.720091 0.054898 8 6 0 -2.028660 1.305367 0.001708 9 6 0 -3.171034 0.507721 0.031102 10 1 0 -3.934301 -1.514116 0.081885 11 1 0 -1.687726 -2.557791 0.006151 12 1 0 -2.125970 2.386827 -0.087512 13 1 0 -4.157340 0.966543 0.066683 14 6 0 0.420809 1.625453 0.274358 15 6 0 0.683068 -1.365431 -0.176575 16 1 0 0.736642 1.590593 1.340862 17 1 0 0.258262 2.674375 -0.032330 18 1 0 0.853900 -2.082327 0.657486 19 1 0 0.625495 -1.992326 -1.095007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3325289 0.6858907 0.5621220 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 340.1857637607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003777 -0.000910 0.003204 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736793058995E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.016669739 -0.003452624 0.005854618 2 8 -0.012363522 -0.002974842 0.000936537 3 8 0.001150016 -0.000525566 -0.000308156 4 6 -0.000155260 -0.000168188 -0.000795323 5 6 -0.000473183 0.000350211 -0.001044902 6 6 0.001683674 -0.001150526 -0.004456964 7 6 -0.002832241 0.004158677 -0.000093860 8 6 -0.000124352 -0.001783420 -0.000044662 9 6 0.000092294 0.000498387 0.001847995 10 1 -0.000044130 0.000192438 0.000719967 11 1 -0.000161767 0.000065925 0.000146799 12 1 -0.000160350 0.000606460 0.002713914 13 1 0.000125300 -0.000459722 -0.002061320 14 6 0.018021455 -0.005711065 -0.000702835 15 6 0.009657814 0.003113295 -0.002386792 16 1 -0.001445140 0.002097626 -0.000082547 17 1 -0.000821337 -0.000058988 -0.000987962 18 1 0.002453221 0.003352719 -0.001045500 19 1 0.002067249 0.001849202 0.001790993 ------------------------------------------------------------------- Cartesian Forces: Max 0.018021455 RMS 0.004319455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060562495 RMS 0.012144563 Search for a saddle point. Step number 57 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 54 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 --- -0.06711 -0.00002 0.01098 0.01408 0.02203 Eigenvalues --- 0.02364 0.02704 0.02760 0.03116 0.03798 Eigenvalues --- 0.04587 0.04906 0.06623 0.08249 0.08845 Eigenvalues --- 0.09094 0.10822 0.10952 0.11052 0.11122 Eigenvalues --- 0.13235 0.14418 0.15208 0.15738 0.16524 Eigenvalues --- 0.17188 0.17681 0.20069 0.22131 0.25137 Eigenvalues --- 0.26247 0.27405 0.27584 0.27782 0.28139 Eigenvalues --- 0.28658 0.29139 0.29346 0.32633 0.35763 Eigenvalues --- 0.38301 0.45796 0.47738 0.51923 0.52475 Eigenvalues --- 0.53072 0.68010 0.87669 1.39018 6.75320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D24 D20 D28 D31 1 0.32072 -0.30710 0.30059 -0.29925 -0.26630 D37 D23 D30 D26 D36 1 0.24228 -0.23020 -0.19588 -0.18088 0.17875 RFO step: Lambda0=2.957281996D-03 Lambda=-3.71314647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06402081 RMS(Int)= 0.00366554 Iteration 2 RMS(Cart)= 0.00405456 RMS(Int)= 0.00076141 Iteration 3 RMS(Cart)= 0.00002756 RMS(Int)= 0.00076128 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00076128 Iteration 1 RMS(Cart)= 0.00010105 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00002237 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17982 -0.00088 0.00000 -0.01160 -0.01160 3.16822 R2 2.76704 0.00012 0.00000 0.00828 0.00828 2.77533 R3 2.74372 -0.03583 0.00000 0.00000 0.00000 2.74372 R4 3.77810 0.00927 0.00000 0.07480 0.07378 3.85188 R5 2.63171 0.00339 0.00000 0.00272 0.00267 2.63438 R6 2.64811 0.00495 0.00000 -0.00360 -0.00365 2.64446 R7 2.05840 -0.00004 0.00000 -0.00021 -0.00021 2.05820 R8 2.66597 -0.00129 0.00000 -0.00317 -0.00316 2.66281 R9 2.05743 -0.00006 0.00000 0.00008 0.00008 2.05752 R10 2.64700 -0.01171 0.00000 0.00820 0.00825 2.65525 R11 2.80634 0.00872 0.00000 0.00584 0.00584 2.81218 R12 2.66022 -0.00402 0.00000 -0.00620 -0.00616 2.65406 R13 2.82664 -0.01550 0.00000 0.01134 0.01134 2.83798 R14 2.63352 0.00152 0.00000 0.00246 0.00245 2.63598 R15 2.05884 -0.00005 0.00000 0.00083 0.00083 2.05966 R16 2.05675 -0.00009 0.00000 -0.00003 -0.00003 2.05673 R17 2.10295 -0.00013 0.00000 -0.00303 -0.00303 2.09992 R18 2.08788 -0.00093 0.00000 0.00406 0.00518 2.09306 R19 2.10328 -0.00238 0.00000 -0.00231 -0.00231 2.10096 R20 2.10416 -0.00254 0.00000 -0.00866 -0.00866 2.09550 A1 1.89741 0.00229 0.00000 0.00780 0.00780 1.90521 A2 2.08232 -0.02163 0.00000 -0.03637 -0.03472 2.04759 A3 2.65335 -0.02719 0.00000 -0.05449 -0.05562 2.59773 A4 2.09515 0.00174 0.00000 -0.00173 -0.00182 2.09333 A5 2.09467 -0.00081 0.00000 0.00017 0.00022 2.09489 A6 2.09303 -0.00093 0.00000 0.00159 0.00164 2.09467 A7 2.10497 -0.00504 0.00000 0.00139 0.00126 2.10623 A8 2.09056 0.00237 0.00000 -0.00465 -0.00473 2.08584 A9 2.08765 0.00268 0.00000 0.00334 0.00325 2.09090 A10 2.07870 0.00019 0.00000 0.00123 0.00064 2.07934 A11 2.04825 0.02254 0.00000 -0.00141 -0.00210 2.04615 A12 2.15303 -0.02278 0.00000 -0.00478 -0.00543 2.14760 A13 2.09133 0.01111 0.00000 -0.00273 -0.00268 2.08865 A14 2.13443 -0.04653 0.00000 -0.01796 -0.01802 2.11641 A15 2.05425 0.03559 0.00000 0.01948 0.01937 2.07362 A16 2.10147 -0.00820 0.00000 0.00305 0.00277 2.10424 A17 2.09088 0.00399 0.00000 -0.00249 -0.00281 2.08806 A18 2.09054 0.00423 0.00000 -0.00161 -0.00193 2.08860 A19 2.08950 0.00021 0.00000 0.00058 0.00052 2.09003 A20 2.09612 -0.00022 0.00000 0.00028 0.00030 2.09642 A21 2.09699 0.00002 0.00000 -0.00100 -0.00097 2.09602 A22 1.97689 -0.06056 0.00000 -0.02641 -0.02585 1.95104 A23 1.85729 0.01451 0.00000 0.00712 0.00643 1.86372 A24 1.92165 0.00884 0.00000 0.00540 0.00557 1.92722 A25 2.00292 0.01519 0.00000 -0.02037 -0.01851 1.98440 A26 1.91508 -0.00406 0.00000 -0.01060 -0.01239 1.90268 A27 1.92094 0.00322 0.00000 0.00362 0.00350 1.92444 A28 1.89414 0.00405 0.00000 0.01300 0.01287 1.90701 A29 1.83735 0.00004 0.00000 0.02953 0.02927 1.86662 D1 -1.25763 0.00399 0.00000 -0.01193 -0.00822 -1.26585 D2 -1.25757 -0.00660 0.00000 0.07934 0.07563 -1.18194 D3 -0.97925 0.01252 0.00000 -0.08635 -0.08821 -1.06746 D4 1.13454 -0.00318 0.00000 -0.09072 -0.09249 1.04205 D5 0.03726 -0.00018 0.00000 0.01712 0.01711 0.05437 D6 -3.10070 0.00034 0.00000 -0.00943 -0.00935 -3.11005 D7 -3.13166 -0.00001 0.00000 0.01861 0.01859 -3.11307 D8 0.01356 0.00050 0.00000 -0.00794 -0.00787 0.00569 D9 -0.02761 -0.00012 0.00000 0.01912 0.01912 -0.00849 D10 -3.13311 -0.00041 0.00000 0.02347 0.02348 -3.10963 D11 3.14129 -0.00028 0.00000 0.01765 0.01766 -3.12423 D12 0.03579 -0.00057 0.00000 0.02200 0.02203 0.05781 D13 0.02636 0.00018 0.00000 -0.04776 -0.04778 -0.02142 D14 -3.03221 0.00197 0.00000 0.01655 0.01665 -3.01555 D15 -3.11886 -0.00033 0.00000 -0.02127 -0.02126 -3.14012 D16 0.10576 0.00146 0.00000 0.04304 0.04317 0.14893 D17 -0.09894 -0.00078 0.00000 0.04232 0.04229 -0.05665 D18 2.95511 0.00354 0.00000 0.02665 0.02680 2.98191 D19 2.95434 -0.00032 0.00000 -0.02588 -0.02589 2.92845 D20 -0.27478 0.00399 0.00000 -0.04156 -0.04138 -0.31617 D21 -1.06256 -0.00344 0.00000 -0.15407 -0.15411 -1.21667 D22 0.93962 0.00060 0.00000 -0.10969 -0.10952 0.83011 D23 2.16591 -0.00288 0.00000 -0.08710 -0.08728 2.07863 D24 -2.11510 0.00115 0.00000 -0.04272 -0.04268 -2.15778 D25 0.10961 0.00008 0.00000 -0.00655 -0.00655 0.10306 D26 -3.00581 -0.00074 0.00000 0.03996 0.03991 -2.96590 D27 -2.94841 -0.00001 0.00000 0.01021 0.01038 -2.93803 D28 0.21935 -0.00083 0.00000 0.05673 0.05685 0.27620 D29 0.77025 -0.01291 0.00000 0.11003 0.10961 0.87986 D30 -1.30685 0.00229 0.00000 0.11457 0.11453 -1.19232 D31 2.80561 -0.01095 0.00000 0.13983 0.14032 2.94593 D32 -2.45711 -0.00974 0.00000 0.09366 0.09322 -2.36390 D33 1.74898 0.00546 0.00000 0.09820 0.09813 1.84711 D34 -0.42175 -0.00778 0.00000 0.12346 0.12392 -0.29783 D35 -0.04568 0.00069 0.00000 -0.02468 -0.02465 -0.07034 D36 3.05980 0.00098 0.00000 -0.02900 -0.02899 3.03081 D37 3.06974 0.00151 0.00000 -0.07119 -0.07114 2.99860 D38 -0.10796 0.00180 0.00000 -0.07552 -0.07548 -0.18344 Item Value Threshold Converged? Maximum Force 0.054702 0.000450 NO RMS Force 0.011471 0.000300 NO Maximum Displacement 0.257056 0.001800 NO RMS Displacement 0.064186 0.001200 NO Predicted change in Energy=-5.846059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.284788 -0.265685 -0.072677 2 8 0 1.643893 1.225698 -0.492012 3 8 0 2.945998 -0.155989 1.234103 4 6 0 -2.969367 -0.900621 0.074860 5 6 0 -1.703477 -1.459996 0.242236 6 6 0 -0.552402 -0.647235 0.240697 7 6 0 -0.692316 0.736667 0.041839 8 6 0 -1.962259 1.276631 -0.219342 9 6 0 -3.100480 0.472324 -0.162022 10 1 0 -3.853965 -1.535335 0.104376 11 1 0 -1.607662 -2.533505 0.396716 12 1 0 -2.051464 2.315996 -0.535103 13 1 0 -4.088642 0.917068 -0.263470 14 6 0 0.466943 1.672390 0.231391 15 6 0 0.767068 -1.335140 0.259367 16 1 0 0.750840 1.725606 1.304424 17 1 0 0.277492 2.697416 -0.143051 18 1 0 0.933827 -1.821465 1.245134 19 1 0 0.770685 -2.140315 -0.503077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676547 0.000000 3 O 1.468640 2.565932 0.000000 4 C 5.294436 5.111237 6.073702 0.000000 5 C 4.175141 4.353959 4.929690 1.394056 0.000000 6 C 2.879831 2.977994 3.669738 2.435863 1.409098 7 C 3.143401 2.445817 3.931368 2.804775 2.426506 8 C 4.520803 3.616804 5.315626 2.416868 2.787320 9 C 5.436336 4.815136 6.237294 1.399386 2.418451 10 H 6.271176 6.181054 7.029820 1.089150 2.156219 11 H 4.529294 5.049164 5.204769 2.150382 1.088791 12 H 5.067741 3.853086 5.849395 3.400181 3.870849 13 H 6.485053 5.745384 7.271886 2.161305 3.405171 14 C 2.674538 1.451914 3.239462 4.295709 3.810864 15 C 1.886124 2.809143 2.662376 3.766137 2.473756 16 H 2.866119 2.067518 2.892069 4.716866 4.159323 17 H 3.579686 2.038328 4.142390 4.851334 4.621337 18 H 2.445848 3.578697 2.612042 4.177608 2.844615 19 H 2.447854 3.477450 3.418674 3.982316 2.672041 6 7 8 9 10 6 C 0.000000 7 C 1.405099 0.000000 8 C 2.429114 1.404468 0.000000 9 C 2.812169 2.431191 1.394899 0.000000 10 H 3.421641 3.893832 3.404483 2.160880 0.000000 11 H 2.167010 3.414355 3.875875 3.402308 2.475415 12 H 3.410248 2.162042 1.089928 2.153776 4.300081 13 H 3.899516 3.414789 2.157021 1.088372 2.490917 14 C 2.533735 1.501796 2.502161 3.784368 5.382925 15 C 1.488140 2.543522 3.807852 4.289804 4.627963 16 H 2.908664 2.157503 3.143937 4.307416 5.768715 17 H 3.467373 2.195279 2.653475 4.045008 5.919995 18 H 2.143965 3.261334 4.486669 4.849452 4.930127 19 H 2.129095 3.273275 4.384633 4.682747 4.703444 11 12 13 14 15 11 H 0.000000 12 H 4.958116 0.000000 13 H 4.300879 2.486137 0.000000 14 C 4.692641 2.710003 4.644217 0.000000 15 C 2.663510 4.680395 5.378077 3.022597 0.000000 16 H 4.952423 3.403722 5.150981 1.111228 3.234280 17 H 5.586384 2.392326 4.716700 1.107599 4.082050 18 H 2.772360 5.403683 5.916134 3.667789 1.111781 19 H 2.573084 5.274871 5.746134 3.894666 1.108892 16 17 18 19 16 H 0.000000 17 H 1.806559 0.000000 18 H 3.552282 4.772642 0.000000 19 H 4.267645 4.876115 1.784523 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 16 0 2.191198 -0.296265 -0.392302 2 8 0 1.559877 1.249969 -0.538608 3 8 0 2.942187 -0.393225 0.866078 4 6 0 -3.054705 -0.872726 0.031077 5 6 0 -1.794398 -1.468509 0.023240 6 6 0 -0.626594 -0.680880 0.061072 7 6 0 -0.745879 0.719009 0.080737 8 6 0 -2.017078 1.309742 -0.006548 9 6 0 -3.168064 0.521916 0.010984 10 1 0 -3.950480 -1.492264 0.028444 11 1 0 -1.714537 -2.554276 0.009106 12 1 0 -2.102144 2.385873 -0.157039 13 1 0 -4.149685 0.990604 0.047113 14 6 0 0.446078 1.599395 0.324763 15 6 0 0.673907 -1.382149 -0.116357 16 1 0 0.803471 1.486958 1.370926 17 1 0 0.256690 2.671559 0.121364 18 1 0 0.895366 -2.013223 0.771764 19 1 0 0.606033 -2.063715 -0.988424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3559381 0.6843450 0.5616635 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 340.1643659852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001434 -0.002344 0.001043 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727917223256E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008516537 -0.007661192 0.003662975 2 8 -0.014490644 0.001091359 0.003718386 3 8 -0.003821761 -0.001204758 -0.003189756 4 6 0.000235729 -0.000226881 0.000058535 5 6 -0.001036238 0.000453687 0.002270610 6 6 0.002814850 -0.002191952 -0.012089561 7 6 0.000086409 0.002128831 0.005222816 8 6 0.000463029 -0.000837552 -0.003298939 9 6 -0.000217195 0.000876503 0.002039757 10 1 -0.000049632 0.000118107 0.000659234 11 1 0.000274142 -0.000048232 -0.000426591 12 1 -0.000544356 0.001367690 0.004702567 13 1 0.000127239 -0.000420593 -0.002881843 14 6 0.010324675 -0.005723692 -0.002932945 15 6 0.010399667 0.010529655 0.004098871 16 1 -0.001407848 0.002191354 0.000606024 17 1 0.002645388 -0.002304769 -0.002150029 18 1 0.000327660 0.000404079 -0.001594548 19 1 0.002385420 0.001458356 0.001524438 ------------------------------------------------------------------- Cartesian Forces: Max 0.014490644 RMS 0.004320922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058412449 RMS 0.012178083 Search for a saddle point. Step number 58 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 54 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 --- -0.05322 0.00414 0.01029 0.01440 0.02179 Eigenvalues --- 0.02358 0.02718 0.02763 0.03111 0.04064 Eigenvalues --- 0.04415 0.04792 0.06658 0.08241 0.08826 Eigenvalues --- 0.09256 0.10801 0.10941 0.11037 0.11123 Eigenvalues --- 0.13297 0.14621 0.15252 0.15693 0.16693 Eigenvalues --- 0.17099 0.17617 0.20011 0.22139 0.25204 Eigenvalues --- 0.26267 0.27400 0.27605 0.27784 0.28108 Eigenvalues --- 0.28660 0.29142 0.29350 0.33114 0.35839 Eigenvalues --- 0.38246 0.45793 0.47811 0.51918 0.52463 Eigenvalues --- 0.53050 0.67999 0.87492 1.39463 6.70303 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D20 D23 D22 D19 1 0.44233 -0.39380 0.34661 0.25521 -0.23749 D28 D18 D27 D14 D2 1 0.20372 -0.19777 0.18663 0.18239 -0.17202 RFO step: Lambda0=3.939474073D-03 Lambda=-6.36622171D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07391332 RMS(Int)= 0.00275785 Iteration 2 RMS(Cart)= 0.00304614 RMS(Int)= 0.00036186 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00036183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036183 Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16822 0.00329 0.00000 -0.00203 -0.00203 3.16618 R2 2.77533 -0.00465 0.00000 -0.00315 -0.00315 2.77218 R3 2.74372 -0.02921 0.00000 0.00000 0.00000 2.74372 R4 3.85188 0.00585 0.00000 -0.03025 -0.03059 3.82130 R5 2.63438 0.00370 0.00000 -0.00068 -0.00077 2.63362 R6 2.64446 0.00591 0.00000 0.00134 0.00128 2.64574 R7 2.05820 -0.00001 0.00000 -0.00016 -0.00016 2.05803 R8 2.66281 -0.00148 0.00000 0.00028 0.00024 2.66305 R9 2.05752 0.00001 0.00000 -0.00027 -0.00027 2.05725 R10 2.65525 -0.01547 0.00000 -0.00156 -0.00150 2.65375 R11 2.81218 0.00595 0.00000 -0.00094 -0.00094 2.81123 R12 2.65406 -0.00362 0.00000 0.00233 0.00242 2.65648 R13 2.83798 -0.02030 0.00000 -0.00375 -0.00375 2.83423 R14 2.63598 0.00165 0.00000 -0.00155 -0.00152 2.63446 R15 2.05966 -0.00001 0.00000 0.00010 0.00010 2.05977 R16 2.05673 -0.00002 0.00000 -0.00006 -0.00006 2.05666 R17 2.09992 0.00033 0.00000 -0.00094 -0.00094 2.09897 R18 2.09306 -0.00245 0.00000 -0.00428 -0.00384 2.08922 R19 2.10096 -0.00154 0.00000 -0.00402 -0.00402 2.09694 R20 2.09550 -0.00210 0.00000 0.00361 0.00361 2.09911 A1 1.90521 0.00100 0.00000 -0.00060 -0.00060 1.90461 A2 2.04759 -0.01439 0.00000 0.01125 0.01233 2.05993 A3 2.59773 -0.01811 0.00000 0.02327 0.02221 2.61994 A4 2.09333 0.00197 0.00000 -0.00020 -0.00089 2.09244 A5 2.09489 -0.00097 0.00000 0.00148 0.00166 2.09655 A6 2.09467 -0.00099 0.00000 -0.00065 -0.00048 2.09419 A7 2.10623 -0.00554 0.00000 -0.00110 -0.00189 2.10433 A8 2.08584 0.00302 0.00000 0.00443 0.00447 2.09031 A9 2.09090 0.00253 0.00000 -0.00254 -0.00249 2.08841 A10 2.07934 0.00029 0.00000 0.00386 0.00300 2.08234 A11 2.04615 0.02482 0.00000 0.00253 0.00231 2.04846 A12 2.14760 -0.02484 0.00000 0.00088 0.00065 2.14825 A13 2.08865 0.01294 0.00000 -0.00482 -0.00540 2.08325 A14 2.11641 -0.04914 0.00000 0.00618 0.00595 2.12236 A15 2.07362 0.03647 0.00000 -0.00554 -0.00571 2.06791 A16 2.10424 -0.00939 0.00000 0.00334 0.00233 2.10657 A17 2.08806 0.00469 0.00000 -0.00053 -0.00111 2.08696 A18 2.08860 0.00477 0.00000 0.00162 0.00105 2.08965 A19 2.09003 -0.00020 0.00000 0.00050 -0.00008 2.08995 A20 2.09642 0.00009 0.00000 -0.00026 -0.00019 2.09623 A21 2.09602 0.00012 0.00000 0.00088 0.00095 2.09697 A22 1.95104 -0.05841 0.00000 0.00119 0.00137 1.95242 A23 1.86372 0.01681 0.00000 0.00310 0.00280 1.86651 A24 1.92722 0.00465 0.00000 0.01784 0.01782 1.94504 A25 1.98440 0.01729 0.00000 0.00402 0.00468 1.98908 A26 1.90268 -0.00154 0.00000 -0.00934 -0.00993 1.89275 A27 1.92444 0.00083 0.00000 0.01070 0.01070 1.93515 A28 1.90701 0.00422 0.00000 -0.00648 -0.00647 1.90054 A29 1.86662 -0.00115 0.00000 -0.00309 -0.00308 1.86355 D1 -1.26585 0.01470 0.00000 -0.06912 -0.06801 -1.33386 D2 -1.18194 -0.00914 0.00000 -0.13952 -0.14062 -1.32256 D3 -1.06746 0.02222 0.00000 0.06669 0.06609 -1.00137 D4 1.04205 0.00432 0.00000 0.09130 0.09074 1.13278 D5 0.05437 -0.00050 0.00000 -0.01011 -0.01002 0.04435 D6 -3.11005 0.00015 0.00000 0.03021 0.03032 -3.07973 D7 -3.11307 -0.00023 0.00000 0.01829 0.01838 -3.09470 D8 0.00569 0.00042 0.00000 0.05861 0.05871 0.06441 D9 -0.00849 -0.00012 0.00000 -0.06617 -0.06607 -0.07456 D10 -3.10963 -0.00038 0.00000 -0.09807 -0.09807 3.07549 D11 -3.12423 -0.00039 0.00000 -0.09460 -0.09446 3.06449 D12 0.05781 -0.00065 0.00000 -0.12650 -0.12645 -0.06864 D13 -0.02142 0.00047 0.00000 0.07747 0.07749 0.05608 D14 -3.01555 0.00067 0.00000 0.02462 0.02452 -2.99104 D15 -3.14012 -0.00019 0.00000 0.03694 0.03711 -3.10300 D16 0.14893 0.00001 0.00000 -0.01591 -0.01587 0.13307 D17 -0.05665 -0.00045 0.00000 -0.06844 -0.06849 -0.12514 D18 2.98191 0.00479 0.00000 -0.11652 -0.11667 2.86524 D19 2.92845 0.00390 0.00000 -0.01219 -0.01216 2.91630 D20 -0.31617 0.00913 0.00000 -0.06027 -0.06034 -0.37651 D21 -1.21667 0.00075 0.00000 0.17501 0.17502 -1.04165 D22 0.83011 0.00235 0.00000 0.17363 0.17362 1.00373 D23 2.07863 -0.00157 0.00000 0.11964 0.11965 2.19828 D24 -2.15778 0.00004 0.00000 0.11826 0.11826 -2.03952 D25 0.10306 -0.00048 0.00000 -0.00691 -0.00696 0.09610 D26 -2.96590 -0.00168 0.00000 -0.07768 -0.07762 -3.04352 D27 -2.93803 -0.00055 0.00000 0.03930 0.03903 -2.89900 D28 0.27620 -0.00175 0.00000 -0.03147 -0.03163 0.24457 D29 0.87986 -0.00958 0.00000 -0.01386 -0.01384 0.86602 D30 -1.19232 0.00385 0.00000 -0.03028 -0.03026 -1.22258 D31 2.94593 -0.01025 0.00000 -0.03457 -0.03442 2.91150 D32 -2.36390 -0.00569 0.00000 -0.06150 -0.06160 -2.42550 D33 1.84711 0.00774 0.00000 -0.07792 -0.07803 1.76908 D34 -0.29783 -0.00636 0.00000 -0.08221 -0.08219 -0.38002 D35 -0.07034 0.00122 0.00000 0.07463 0.07455 0.00421 D36 3.03081 0.00148 0.00000 0.10649 0.10653 3.13734 D37 2.99860 0.00242 0.00000 0.14533 0.14523 -3.13936 D38 -0.18344 0.00268 0.00000 0.17720 0.17721 -0.00623 Item Value Threshold Converged? Maximum Force 0.053654 0.000450 NO RMS Force 0.011757 0.000300 NO Maximum Displacement 0.268348 0.001800 NO RMS Displacement 0.073935 0.001200 NO Predicted change in Energy=-1.810151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.268272 -0.274556 -0.030936 2 8 0 1.672009 1.243042 -0.416381 3 8 0 2.923611 -0.214726 1.280160 4 6 0 -2.963381 -0.894932 0.128652 5 6 0 -1.696896 -1.449862 0.302808 6 6 0 -0.543117 -0.646254 0.208319 7 6 0 -0.682974 0.735997 0.003653 8 6 0 -1.957932 1.269101 -0.254067 9 6 0 -3.092416 0.461024 -0.195247 10 1 0 -3.852014 -1.513424 0.246380 11 1 0 -1.596167 -2.516220 0.497450 12 1 0 -2.058930 2.325175 -0.504206 13 1 0 -4.075604 0.883997 -0.392531 14 6 0 0.454498 1.684545 0.239971 15 6 0 0.773980 -1.337866 0.209483 16 1 0 0.686175 1.779138 1.322143 17 1 0 0.287973 2.696915 -0.171926 18 1 0 0.912386 -1.923252 1.141954 19 1 0 0.800026 -2.063331 -0.631289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675471 0.000000 3 O 1.466976 2.563171 0.000000 4 C 5.270723 5.133696 6.036996 0.000000 5 C 4.149131 4.372469 4.881583 1.393650 0.000000 6 C 2.845929 2.977663 3.654211 2.434310 1.409226 7 C 3.119659 2.445296 3.942182 2.806387 2.428067 8 C 4.504826 3.633661 5.327762 2.416700 2.787653 9 C 5.413414 4.833239 6.231054 1.400063 2.418061 10 H 6.250568 6.209042 6.975988 1.089065 2.156794 11 H 4.498681 5.064397 5.132046 2.152641 1.088647 12 H 5.070233 3.885696 5.870329 3.404061 3.877272 13 H 6.458928 5.758866 7.279704 2.161772 3.404209 14 C 2.683514 1.451915 3.284166 4.283455 3.802230 15 C 1.849686 2.803435 2.651170 3.764384 2.475173 16 H 2.924297 2.069235 2.997228 4.679138 4.140593 17 H 3.573668 2.022142 4.187218 4.854175 4.621778 18 H 2.435630 3.609828 2.642571 4.135915 2.781478 19 H 2.390792 3.426170 3.403026 4.013215 2.735599 6 7 8 9 10 6 C 0.000000 7 C 1.404303 0.000000 8 C 2.425714 1.405751 0.000000 9 C 2.808533 2.433224 1.394096 0.000000 10 H 3.420853 3.893794 3.403005 2.161127 0.000000 11 H 2.165475 3.413894 3.876121 3.403318 2.481428 12 H 3.410978 2.162559 1.089982 2.153743 4.302717 13 H 3.896299 3.418888 2.156852 1.088340 2.491150 14 C 2.535520 1.499811 2.497295 3.777170 5.364056 15 C 1.487640 2.542831 3.804537 4.283554 4.629472 16 H 2.938417 2.168209 3.120237 4.279912 5.709063 17 H 3.465844 2.195169 2.662609 4.052997 5.919580 18 H 2.149625 3.303409 4.514280 4.848848 4.865134 19 H 2.125342 3.230894 4.342088 4.659786 4.765939 11 12 13 14 15 11 H 0.000000 12 H 4.965538 0.000000 13 H 4.301296 2.481217 0.000000 14 C 4.681661 2.698430 4.643571 0.000000 15 C 2.662525 4.685360 5.368199 3.039402 0.000000 16 H 4.933489 3.342051 5.139642 1.110730 3.310806 17 H 5.583442 2.399282 4.730342 1.105569 4.081805 18 H 2.657035 5.439457 5.925819 3.746924 1.109655 19 H 2.687173 5.239156 5.702237 3.863296 1.110799 16 17 18 19 16 H 0.000000 17 H 1.798089 0.000000 18 H 3.713669 4.843771 0.000000 19 H 4.312010 4.809693 1.782312 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 16 0 2.176423 -0.288118 -0.378797 2 8 0 1.582273 1.275561 -0.474177 3 8 0 2.928893 -0.440968 0.871181 4 6 0 -3.039634 -0.888408 0.082638 5 6 0 -1.774564 -1.472952 0.069706 6 6 0 -0.615855 -0.672801 0.014283 7 6 0 -0.744053 0.725391 0.040595 8 6 0 -2.024231 1.301652 -0.031528 9 6 0 -3.166454 0.502587 -0.013408 10 1 0 -3.928699 -1.511349 0.169655 11 1 0 -1.680063 -2.557365 0.086141 12 1 0 -2.123343 2.384684 -0.104200 13 1 0 -4.153331 0.958461 -0.065726 14 6 0 0.425889 1.616486 0.334898 15 6 0 0.684131 -1.365325 -0.194330 16 1 0 0.739527 1.537181 1.397472 17 1 0 0.248525 2.682401 0.101127 18 1 0 0.880542 -2.091714 0.621217 19 1 0 0.633372 -1.948946 -1.138091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3444311 0.6890551 0.5633801 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 340.3224122645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004589 0.000637 -0.001230 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732262618201E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003436502 -0.002428081 0.001091096 2 8 -0.015997189 0.000799711 0.003534062 3 8 -0.003803176 -0.000965857 -0.001168375 4 6 -0.000146080 0.000225292 0.000879958 5 6 -0.000121651 0.000287387 -0.002396346 6 6 0.001585457 -0.002780436 -0.005666127 7 6 -0.003048587 0.002705972 0.007953039 8 6 0.000799089 0.000436439 0.000003320 9 6 -0.000161120 0.000064988 -0.000317211 10 1 0.000059728 -0.000307575 -0.001009829 11 1 -0.000091344 0.000073861 0.000626592 12 1 -0.000205308 0.000229228 0.001107055 13 1 -0.000038270 0.000054991 0.000248926 14 6 0.013972735 -0.004880609 -0.005722537 15 6 0.004087234 0.007225923 0.001397810 16 1 -0.001957779 0.000288387 0.000317074 17 1 0.001071333 -0.000659956 -0.002134116 18 1 0.000424724 0.000563700 -0.000251602 19 1 0.000133703 -0.000933367 0.001507211 ------------------------------------------------------------------- Cartesian Forces: Max 0.015997189 RMS 0.003685023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018849635 RMS 0.004644883 Search for a saddle point. Step number 59 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 54 57 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 --- -0.02906 0.00718 0.01060 0.01493 0.01989 Eigenvalues --- 0.02331 0.02706 0.02760 0.03110 0.04099 Eigenvalues --- 0.04635 0.04775 0.06777 0.08303 0.08786 Eigenvalues --- 0.09063 0.10793 0.10953 0.11055 0.11120 Eigenvalues --- 0.13274 0.14585 0.15249 0.15704 0.16766 Eigenvalues --- 0.17129 0.17643 0.20093 0.22129 0.24989 Eigenvalues --- 0.26257 0.27371 0.27567 0.27787 0.28196 Eigenvalues --- 0.28660 0.29139 0.29311 0.32999 0.35924 Eigenvalues --- 0.38241 0.45868 0.47760 0.51910 0.52462 Eigenvalues --- 0.53074 0.68004 0.88861 1.41279 6.77165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D24 D19 D23 D14 1 0.43527 -0.40131 0.29872 -0.28415 -0.23680 D16 D28 D30 D31 D27 1 -0.21221 -0.20840 -0.20469 -0.19347 -0.17823 RFO step: Lambda0=3.317032037D-03 Lambda=-1.30572478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05709401 RMS(Int)= 0.00197519 Iteration 2 RMS(Cart)= 0.00305556 RMS(Int)= 0.00043593 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00043590 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043590 Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001208 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16618 0.00293 0.00000 -0.01400 -0.01400 3.15218 R2 2.77218 -0.00278 0.00000 -0.00019 -0.00019 2.77199 R3 2.74372 -0.01546 0.00000 0.00000 0.00000 2.74372 R4 3.82130 0.00063 0.00000 -0.02716 -0.02756 3.79373 R5 2.63362 0.00161 0.00000 0.00034 0.00031 2.63392 R6 2.64574 0.00226 0.00000 0.00006 -0.00017 2.64556 R7 2.05803 0.00002 0.00000 0.00009 0.00009 2.05812 R8 2.66305 -0.00074 0.00000 0.00055 0.00073 2.66379 R9 2.05725 0.00003 0.00000 0.00044 0.00044 2.05769 R10 2.65375 -0.00669 0.00000 -0.00056 -0.00034 2.65341 R11 2.81123 0.00093 0.00000 0.00338 0.00338 2.81461 R12 2.65648 -0.00177 0.00000 0.00101 0.00105 2.65753 R13 2.83423 -0.00809 0.00000 -0.00678 -0.00678 2.82745 R14 2.63446 0.00081 0.00000 0.00003 -0.00015 2.63431 R15 2.05977 -0.00001 0.00000 -0.00025 -0.00025 2.05952 R16 2.05666 0.00001 0.00000 0.00000 0.00000 2.05666 R17 2.09897 -0.00007 0.00000 0.00238 0.00238 2.10135 R18 2.08922 0.00014 0.00000 0.00295 0.00327 2.09249 R19 2.09694 -0.00046 0.00000 0.00215 0.00215 2.09909 R20 2.09911 -0.00053 0.00000 -0.00453 -0.00453 2.09457 A1 1.90461 0.00048 0.00000 0.00320 0.00320 1.90781 A2 2.05993 -0.00166 0.00000 0.02983 0.03006 2.08998 A3 2.61994 -0.00306 0.00000 0.03862 0.03831 2.65825 A4 2.09244 0.00074 0.00000 0.00080 0.00075 2.09319 A5 2.09655 -0.00044 0.00000 -0.00040 -0.00054 2.09601 A6 2.09419 -0.00030 0.00000 -0.00034 -0.00048 2.09372 A7 2.10433 -0.00217 0.00000 0.00247 0.00293 2.10727 A8 2.09031 0.00103 0.00000 -0.00091 -0.00115 2.08916 A9 2.08841 0.00114 0.00000 -0.00148 -0.00172 2.08669 A10 2.08234 0.00011 0.00000 -0.00381 -0.00477 2.07758 A11 2.04846 0.01103 0.00000 -0.00585 -0.00787 2.04059 A12 2.14825 -0.01106 0.00000 0.00052 -0.00159 2.14666 A13 2.08325 0.00536 0.00000 0.00443 0.00476 2.08802 A14 2.12236 -0.01885 0.00000 0.00028 -0.00023 2.12213 A15 2.06791 0.01376 0.00000 -0.00968 -0.01014 2.05777 A16 2.10657 -0.00372 0.00000 -0.00159 -0.00158 2.10499 A17 2.08696 0.00195 0.00000 -0.00094 -0.00119 2.08576 A18 2.08965 0.00177 0.00000 0.00247 0.00222 2.09187 A19 2.08995 -0.00020 0.00000 -0.00038 -0.00073 2.08922 A20 2.09623 0.00009 0.00000 -0.00006 -0.00026 2.09598 A21 2.09697 0.00011 0.00000 0.00014 -0.00006 2.09692 A22 1.95242 -0.01862 0.00000 0.01868 0.01872 1.97113 A23 1.86651 0.00643 0.00000 -0.02116 -0.02135 1.84516 A24 1.94504 0.00047 0.00000 -0.00763 -0.00749 1.93754 A25 1.98908 0.00250 0.00000 0.02224 0.02274 2.01182 A26 1.89275 0.00097 0.00000 0.00465 0.00394 1.89669 A27 1.93515 0.00019 0.00000 -0.00826 -0.00826 1.92689 A28 1.90054 0.00116 0.00000 -0.00024 -0.00024 1.90030 A29 1.86355 -0.00089 0.00000 0.01573 0.01574 1.87929 D1 -1.33386 0.00864 0.00000 -0.02171 -0.02051 -1.35437 D2 -1.32256 -0.00079 0.00000 -0.06200 -0.06319 -1.38575 D3 -1.00137 0.00746 0.00000 0.06310 0.06248 -0.93889 D4 1.13278 0.00091 0.00000 0.05098 0.05020 1.18299 D5 0.04435 -0.00041 0.00000 0.00416 0.00413 0.04849 D6 -3.07973 -0.00078 0.00000 -0.00130 -0.00138 -3.08112 D7 -3.09470 -0.00032 0.00000 -0.02339 -0.02337 -3.11806 D8 0.06441 -0.00070 0.00000 -0.02885 -0.02889 0.03552 D9 -0.07456 0.00052 0.00000 0.02375 0.02379 -0.05077 D10 3.07549 0.00050 0.00000 0.06493 0.06496 3.14046 D11 3.06449 0.00044 0.00000 0.05126 0.05126 3.11575 D12 -0.06864 0.00042 0.00000 0.09244 0.09243 0.02379 D13 0.05608 -0.00041 0.00000 -0.02472 -0.02468 0.03140 D14 -2.99104 -0.00070 0.00000 0.07960 0.07933 -2.91171 D15 -3.10300 -0.00004 0.00000 -0.01926 -0.01916 -3.12217 D16 0.13307 -0.00033 0.00000 0.08506 0.08484 0.21791 D17 -0.12514 0.00062 0.00000 0.01703 0.01703 -0.10811 D18 2.86524 0.00393 0.00000 -0.02242 -0.02257 2.84267 D19 2.91630 0.00223 0.00000 -0.09395 -0.09401 2.82229 D20 -0.37651 0.00554 0.00000 -0.13339 -0.13361 -0.51012 D21 -1.04165 -0.00036 0.00000 0.02148 0.02157 -1.02008 D22 1.00373 -0.00063 0.00000 0.03569 0.03577 1.03951 D23 2.19828 -0.00138 0.00000 0.13034 0.13026 2.32854 D24 -2.03952 -0.00165 0.00000 0.14455 0.14446 -1.89506 D25 0.09610 -0.00072 0.00000 0.01096 0.01093 0.10704 D26 -3.04352 -0.00064 0.00000 0.04505 0.04504 -2.99847 D27 -2.89900 -0.00111 0.00000 0.04835 0.04828 -2.85072 D28 0.24457 -0.00103 0.00000 0.08245 0.08239 0.32696 D29 0.86602 -0.00453 0.00000 0.00138 0.00100 0.86702 D30 -1.22258 -0.00038 0.00000 0.02088 0.02075 -1.20183 D31 2.91150 -0.00393 0.00000 0.00381 0.00399 2.91549 D32 -2.42550 -0.00193 0.00000 -0.03655 -0.03671 -2.46221 D33 1.76908 0.00222 0.00000 -0.01705 -0.01696 1.75213 D34 -0.38002 -0.00133 0.00000 -0.03412 -0.03372 -0.41374 D35 0.00421 0.00025 0.00000 -0.03121 -0.03116 -0.02695 D36 3.13734 0.00027 0.00000 -0.07241 -0.07235 3.06499 D37 -3.13936 0.00018 0.00000 -0.06536 -0.06539 3.07844 D38 -0.00623 0.00020 0.00000 -0.10656 -0.10659 -0.11282 Item Value Threshold Converged? Maximum Force 0.018850 0.000450 NO RMS Force 0.004304 0.000300 NO Maximum Displacement 0.214510 0.001800 NO RMS Displacement 0.057352 0.001200 NO Predicted change in Energy= 1.161464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.299872 -0.251313 0.010057 2 8 0 1.697314 1.263246 -0.344154 3 8 0 2.906588 -0.231841 1.345437 4 6 0 -2.959632 -0.891393 0.159359 5 6 0 -1.693415 -1.443033 0.346719 6 6 0 -0.537006 -0.643325 0.245730 7 6 0 -0.678375 0.730130 -0.009607 8 6 0 -1.951567 1.258070 -0.288823 9 6 0 -3.088930 0.458136 -0.189888 10 1 0 -3.847202 -1.514258 0.261449 11 1 0 -1.594454 -2.505703 0.562589 12 1 0 -2.043146 2.293063 -0.617720 13 1 0 -4.076330 0.891296 -0.337860 14 6 0 0.439450 1.692853 0.240030 15 6 0 0.768939 -1.354222 0.158980 16 1 0 0.635104 1.802974 1.329117 17 1 0 0.302748 2.700070 -0.199215 18 1 0 0.916655 -2.002749 1.048617 19 1 0 0.762886 -2.007491 -0.736428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668062 0.000000 3 O 1.466875 2.559755 0.000000 4 C 5.300413 5.155884 6.021156 0.000000 5 C 4.180895 4.392982 4.860499 1.393813 0.000000 6 C 2.873516 2.995857 3.638270 2.436825 1.409615 7 C 3.135853 2.457647 3.951391 2.803929 2.424853 8 C 4.521316 3.649304 5.337818 2.416041 2.786846 9 C 5.438979 4.855938 6.227321 1.399972 2.418647 10 H 6.280506 6.230806 6.959404 1.089112 2.156651 11 H 4.533580 5.085558 5.103203 2.152278 1.088881 12 H 5.072451 3.889267 5.893131 3.403609 3.874385 13 H 6.487107 5.785615 7.270217 2.161532 3.405293 14 C 2.700712 1.451914 3.318606 4.270666 3.793979 15 C 1.892708 2.822439 2.690160 3.757186 2.471097 16 H 2.954906 2.054125 3.049652 4.642206 4.113839 17 H 3.569728 2.007556 4.214502 4.865214 4.631200 18 H 2.461590 3.635377 2.680308 4.129344 2.760146 19 H 2.450250 3.424143 3.475996 3.988138 2.743217 6 7 8 9 10 6 C 0.000000 7 C 1.404123 0.000000 8 C 2.429409 1.406307 0.000000 9 C 2.813414 2.432542 1.394015 0.000000 10 H 3.422890 3.892585 3.403239 2.160792 0.000000 11 H 2.164960 3.411339 3.875361 3.403531 2.479621 12 H 3.411213 2.162212 1.089849 2.154915 4.303864 13 H 3.901596 3.417575 2.156744 1.088338 2.489651 14 C 2.532039 1.496224 2.487103 3.762821 5.353635 15 C 1.489427 2.543160 3.798124 4.276623 4.620051 16 H 2.920950 2.160649 3.099277 4.240802 5.677589 17 H 3.475838 2.208895 2.677561 4.065691 5.932526 18 H 2.146111 3.336553 4.544049 4.861539 4.853101 19 H 2.124924 3.178061 4.269952 4.605921 4.742568 11 12 13 14 15 11 H 0.000000 12 H 4.962117 0.000000 13 H 4.302338 2.485378 0.000000 14 C 4.676397 2.694303 4.622630 0.000000 15 C 2.659782 4.670522 5.363379 3.065909 0.000000 16 H 4.911537 3.347146 5.080116 1.111988 3.369721 17 H 5.592835 2.417442 4.739959 1.107298 4.096696 18 H 2.606694 5.476413 5.935293 3.813006 1.110793 19 H 2.737282 5.136406 5.655071 3.840655 1.108401 16 17 18 19 16 H 0.000000 17 H 1.803064 0.000000 18 H 3.826419 4.904128 0.000000 19 H 4.336179 4.760405 1.791662 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 16 0 2.200912 -0.272578 -0.371253 2 8 0 1.604596 1.284464 -0.420838 3 8 0 2.913321 -0.479074 0.894273 4 6 0 -3.042121 -0.886559 0.106247 5 6 0 -1.777120 -1.471672 0.094920 6 6 0 -0.615614 -0.675526 0.031120 7 6 0 -0.747432 0.722328 0.017341 8 6 0 -2.027281 1.299316 -0.064936 9 6 0 -3.169977 0.503135 -0.004771 10 1 0 -3.931822 -1.510630 0.177885 11 1 0 -1.684041 -2.556166 0.124443 12 1 0 -2.122690 2.375149 -0.210714 13 1 0 -4.156514 0.962665 0.002717 14 6 0 0.407329 1.621556 0.328147 15 6 0 0.663505 -1.372680 -0.279080 16 1 0 0.692253 1.548471 1.400525 17 1 0 0.257484 2.688607 0.073081 18 1 0 0.868271 -2.160571 0.476671 19 1 0 0.571396 -1.868790 -1.265965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3292942 0.6855906 0.5607675 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 339.9003541572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003865 0.000884 0.000534 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.695241990909E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 16 -0.007699029 -0.010691945 0.003424193 2 8 -0.015241324 0.000670230 -0.000560548 3 8 -0.005002851 -0.001845543 -0.002844762 4 6 -0.000026308 -0.000009894 0.000113073 5 6 -0.000441538 0.000072964 -0.000619548 6 6 0.001704019 -0.005377871 -0.014554242 7 6 -0.003715711 0.004689688 0.009691604 8 6 0.001001272 -0.000595149 -0.001457119 9 6 -0.000391615 0.000565551 0.002393658 10 1 0.000016613 0.000008986 0.000371706 11 1 -0.000102423 0.000036974 0.000367217 12 1 -0.000498984 0.000861227 0.002964032 13 1 0.000117464 -0.000509734 -0.002306037 14 6 0.018833883 -0.003919542 -0.003730441 15 6 0.011839181 0.014827052 0.008116243 16 1 -0.003143838 0.001043019 0.000611882 17 1 -0.000802335 -0.001730819 -0.001608071 18 1 0.001537306 0.000968579 -0.002356445 19 1 0.002016219 0.000936226 0.001983604 ------------------------------------------------------------------- Cartesian Forces: Max 0.018833883 RMS 0.005460215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067444079 RMS 0.014220143 Search for a saddle point. Step number 60 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 53 54 56 57 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 --- -0.04231 0.00726 0.00853 0.01488 0.01663 Eigenvalues --- 0.02372 0.02678 0.02765 0.03121 0.03459 Eigenvalues --- 0.04573 0.05219 0.06863 0.08320 0.08803 Eigenvalues --- 0.09035 0.10945 0.11029 0.11110 0.11491 Eigenvalues --- 0.13286 0.14474 0.15194 0.15704 0.16675 Eigenvalues --- 0.16945 0.17751 0.20132 0.22107 0.25062 Eigenvalues --- 0.26308 0.27390 0.27612 0.27786 0.28213 Eigenvalues --- 0.28663 0.29137 0.29311 0.33378 0.35890 Eigenvalues --- 0.38565 0.45863 0.47622 0.51904 0.52432 Eigenvalues --- 0.53057 0.67979 0.89383 1.50259 6.92349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D30 D19 D16 1 0.42106 0.32468 0.24836 -0.24586 0.24205 D34 D14 D12 D21 D28 1 0.24073 0.23244 0.21299 -0.20566 -0.20542 RFO step: Lambda0=7.240909954D-04 Lambda=-9.53980218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08673742 RMS(Int)= 0.00282085 Iteration 2 RMS(Cart)= 0.00574427 RMS(Int)= 0.00041349 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00041334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041334 Iteration 1 RMS(Cart)= 0.00006994 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00001449 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001477 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15218 0.00692 0.00000 0.01056 0.01056 3.16274 R2 2.77199 -0.00468 0.00000 -0.00253 -0.00253 2.76946 R3 2.74372 -0.03310 0.00000 0.00000 0.00000 2.74372 R4 3.79373 0.01059 0.00000 -0.01520 -0.01563 3.77810 R5 2.63392 0.00410 0.00000 -0.00122 -0.00131 2.63262 R6 2.64556 0.00644 0.00000 0.00154 0.00123 2.64680 R7 2.05812 0.00002 0.00000 0.00007 0.00007 2.05819 R8 2.66379 -0.00178 0.00000 0.00069 0.00091 2.66470 R9 2.05769 0.00003 0.00000 -0.00005 -0.00005 2.05764 R10 2.65341 -0.01715 0.00000 -0.00123 -0.00092 2.65249 R11 2.81461 0.00506 0.00000 -0.00456 -0.00456 2.81005 R12 2.65753 -0.00456 0.00000 -0.00009 -0.00001 2.65753 R13 2.82745 -0.02114 0.00000 0.00514 0.00514 2.83259 R14 2.63431 0.00243 0.00000 -0.00058 -0.00081 2.63350 R15 2.05952 -0.00003 0.00000 -0.00009 -0.00009 2.05942 R16 2.05666 0.00000 0.00000 -0.00005 -0.00005 2.05661 R17 2.10135 0.00015 0.00000 -0.00378 -0.00378 2.09757 R18 2.09249 -0.00378 0.00000 -0.00735 -0.00706 2.08543 R19 2.09909 -0.00225 0.00000 -0.00002 -0.00002 2.09907 R20 2.09457 -0.00217 0.00000 0.00782 0.00782 2.10239 A1 1.90781 0.00239 0.00000 -0.00085 -0.00085 1.90696 A2 2.08998 -0.01779 0.00000 -0.00675 -0.00686 2.08313 A3 2.65825 -0.02526 0.00000 -0.00551 -0.00540 2.65285 A4 2.09319 0.00213 0.00000 0.00084 0.00078 2.09397 A5 2.09601 -0.00115 0.00000 -0.00067 -0.00066 2.09535 A6 2.09372 -0.00097 0.00000 0.00003 0.00004 2.09376 A7 2.10727 -0.00657 0.00000 -0.00040 0.00008 2.10735 A8 2.08916 0.00320 0.00000 -0.00101 -0.00127 2.08790 A9 2.08669 0.00337 0.00000 0.00150 0.00124 2.08793 A10 2.07758 0.00104 0.00000 0.00117 0.00028 2.07786 A11 2.04059 0.02965 0.00000 0.01262 0.01041 2.05100 A12 2.14666 -0.03012 0.00000 0.00595 0.00372 2.15038 A13 2.08802 0.01409 0.00000 0.00152 0.00157 2.08959 A14 2.12213 -0.05682 0.00000 0.00902 0.00797 2.13010 A15 2.05777 0.04336 0.00000 0.00065 -0.00042 2.05735 A16 2.10499 -0.01056 0.00000 0.00037 0.00050 2.10549 A17 2.08576 0.00544 0.00000 0.00333 0.00314 2.08891 A18 2.09187 0.00512 0.00000 -0.00297 -0.00315 2.08872 A19 2.08922 0.00003 0.00000 0.00016 -0.00010 2.08911 A20 2.09598 -0.00003 0.00000 -0.00002 0.00000 2.09598 A21 2.09692 0.00001 0.00000 0.00085 0.00087 2.09779 A22 1.97113 -0.06744 0.00000 -0.01838 -0.01870 1.95244 A23 1.84516 0.02163 0.00000 0.03453 0.03456 1.87972 A24 1.93754 0.00429 0.00000 0.00177 0.00188 1.93942 A25 2.01182 0.01714 0.00000 -0.02146 -0.02184 1.98998 A26 1.89669 -0.00076 0.00000 0.01518 0.01515 1.91184 A27 1.92689 0.00326 0.00000 0.00257 0.00254 1.92944 A28 1.90030 0.00341 0.00000 -0.00104 -0.00107 1.89923 A29 1.87929 -0.00163 0.00000 -0.03263 -0.03269 1.84660 D1 -1.35437 0.01678 0.00000 0.05929 0.05928 -1.29509 D2 -1.38575 -0.00704 0.00000 0.05814 0.05815 -1.32760 D3 -0.93889 0.02380 0.00000 -0.03987 -0.03973 -0.97862 D4 1.18299 0.00377 0.00000 -0.02541 -0.02555 1.15744 D5 0.04849 -0.00056 0.00000 -0.01955 -0.01958 0.02891 D6 -3.08112 -0.00074 0.00000 -0.02930 -0.02934 -3.11045 D7 -3.11806 0.00003 0.00000 -0.01032 -0.01033 -3.12839 D8 0.03552 -0.00015 0.00000 -0.02008 -0.02009 0.01543 D9 -0.05077 0.00037 0.00000 0.01756 0.01757 -0.03320 D10 3.14046 0.00003 0.00000 -0.00557 -0.00554 3.13492 D11 3.11575 -0.00023 0.00000 0.00836 0.00834 3.12408 D12 0.02379 -0.00056 0.00000 -0.01478 -0.01477 0.00902 D13 0.03140 -0.00055 0.00000 -0.00415 -0.00415 0.02725 D14 -2.91171 -0.00008 0.00000 -0.11024 -0.11031 -3.02202 D15 -3.12217 -0.00037 0.00000 0.00558 0.00559 -3.11658 D16 0.21791 0.00011 0.00000 -0.10052 -0.10057 0.11734 D17 -0.10811 0.00066 0.00000 0.02948 0.02956 -0.07855 D18 2.84267 0.00944 0.00000 0.09874 0.09895 2.94162 D19 2.82229 0.00758 0.00000 0.14312 0.14287 2.96516 D20 -0.51012 0.01636 0.00000 0.21238 0.21226 -0.29786 D21 -1.02008 0.00091 0.00000 -0.04086 -0.04066 -1.06074 D22 1.03951 0.00290 0.00000 -0.07968 -0.07943 0.96007 D23 2.32854 -0.00282 0.00000 -0.15098 -0.15122 2.17732 D24 -1.89506 -0.00084 0.00000 -0.18980 -0.18999 -2.08505 D25 0.10704 -0.00142 0.00000 -0.03178 -0.03184 0.07519 D26 -2.99847 -0.00193 0.00000 -0.05496 -0.05506 -3.05354 D27 -2.85072 0.00089 0.00000 -0.09942 -0.09927 -2.94999 D28 0.32696 0.00038 0.00000 -0.12260 -0.12249 0.20447 D29 0.86702 -0.01043 0.00000 -0.07737 -0.07770 0.78931 D30 -1.20183 0.00404 0.00000 -0.11034 -0.11044 -1.31227 D31 2.91549 -0.01192 0.00000 -0.11557 -0.11540 2.80008 D32 -2.46221 -0.00463 0.00000 -0.00920 -0.00935 -2.47156 D33 1.75213 0.00984 0.00000 -0.04216 -0.04209 1.71004 D34 -0.41374 -0.00613 0.00000 -0.04739 -0.04705 -0.46079 D35 -0.02695 0.00125 0.00000 0.00808 0.00813 -0.01881 D36 3.06499 0.00158 0.00000 0.03120 0.03124 3.09622 D37 3.07844 0.00177 0.00000 0.03147 0.03148 3.10991 D38 -0.11282 0.00210 0.00000 0.05459 0.05458 -0.05823 Item Value Threshold Converged? Maximum Force 0.061947 0.000450 NO RMS Force 0.013767 0.000300 NO Maximum Displacement 0.353313 0.001800 NO RMS Displacement 0.087802 0.001200 NO Predicted change in Energy=-5.522160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.270809 -0.296376 -0.015581 2 8 0 1.670200 1.209870 -0.429823 3 8 0 2.885604 -0.223086 1.312745 4 6 0 -2.958432 -0.902670 0.098378 5 6 0 -1.690447 -1.456141 0.261696 6 6 0 -0.537869 -0.645483 0.209068 7 6 0 -0.685416 0.737796 0.022079 8 6 0 -1.963828 1.278444 -0.203861 9 6 0 -3.096373 0.467832 -0.155482 10 1 0 -3.841851 -1.537327 0.153365 11 1 0 -1.588145 -2.527065 0.429808 12 1 0 -2.068842 2.339177 -0.430754 13 1 0 -4.085697 0.901061 -0.289553 14 6 0 0.456510 1.691381 0.205125 15 6 0 0.783342 -1.327313 0.235884 16 1 0 0.678069 1.848170 1.281415 17 1 0 0.309643 2.667875 -0.287562 18 1 0 0.903670 -1.907501 1.175426 19 1 0 0.818553 -2.074133 -0.587984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673649 0.000000 3 O 1.465536 2.562637 0.000000 4 C 5.265505 5.115277 6.007436 0.000000 5 C 4.136846 4.345085 4.854419 1.393122 0.000000 6 C 2.839193 2.953995 3.621697 2.436703 1.410097 7 C 3.132123 2.444585 3.916796 2.804203 2.425049 8 C 4.521909 3.641693 5.298271 2.416163 2.787371 9 C 5.423119 4.831780 6.198153 1.400624 2.419160 10 H 6.239641 6.186268 6.951981 1.089147 2.155658 11 H 4.479494 5.031944 5.109044 2.150859 1.088855 12 H 5.094220 3.905864 5.843930 3.403075 3.876481 13 H 6.474109 5.765882 7.240864 2.162096 3.405510 14 C 2.700290 1.451914 3.285194 4.289793 3.810449 15 C 1.827190 2.768931 2.607384 3.768303 2.477276 16 H 2.969528 2.078481 3.027258 4.710715 4.191440 17 H 3.564678 1.999283 4.189774 4.855724 4.616227 18 H 2.425550 3.589205 2.604645 4.133468 2.787127 19 H 2.365822 3.396321 3.363310 4.013606 2.720101 6 7 8 9 10 6 C 0.000000 7 C 1.403636 0.000000 8 C 2.430096 1.406303 0.000000 9 C 2.813949 2.432513 1.393589 0.000000 10 H 3.422687 3.893135 3.403403 2.161432 0.000000 11 H 2.166138 3.411814 3.876155 3.403928 2.476932 12 H 3.414886 2.164104 1.089799 2.152563 4.302562 13 H 3.902244 3.418433 2.156870 1.088313 2.490256 14 C 2.539633 1.498941 2.489141 3.774928 5.376164 15 C 1.487014 2.543155 3.811862 4.292773 4.630694 16 H 2.974347 2.162857 3.083870 4.268069 5.758799 17 H 3.455902 2.193451 2.665745 4.056917 5.925626 18 H 2.145827 3.294389 4.502802 4.838788 4.868429 19 H 2.125139 3.246697 4.373668 4.687780 4.749434 11 12 13 14 15 11 H 0.000000 12 H 4.965073 0.000000 13 H 4.302011 2.481093 0.000000 14 C 4.693227 2.683539 4.636913 0.000000 15 C 2.664763 4.692814 5.380453 3.036491 0.000000 16 H 5.000364 3.273856 5.104746 1.109987 3.344833 17 H 5.577062 2.405356 4.737157 1.103563 4.057082 18 H 2.673751 5.426778 5.909989 3.754116 1.110782 19 H 2.652026 5.276275 5.743910 3.865125 1.112538 16 17 18 19 16 H 0.000000 17 H 1.808132 0.000000 18 H 3.763934 4.840172 0.000000 19 H 4.347281 4.778691 1.773310 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 16 0 2.182804 -0.295377 -0.370988 2 8 0 1.572951 1.257331 -0.506185 3 8 0 2.897591 -0.424898 0.901843 4 6 0 -3.030435 -0.901848 0.053135 5 6 0 -1.761329 -1.476089 0.033028 6 6 0 -0.605191 -0.669015 0.014366 7 6 0 -0.747746 0.726916 0.049710 8 6 0 -2.032176 1.297969 0.006969 9 6 0 -3.168662 0.491543 0.019906 10 1 0 -3.915650 -1.535820 0.079873 11 1 0 -1.661082 -2.560315 0.029596 12 1 0 -2.139725 2.381010 -0.048858 13 1 0 -4.159347 0.941966 0.029253 14 6 0 0.417597 1.639673 0.285665 15 6 0 0.704882 -1.349610 -0.163703 16 1 0 0.722320 1.631547 1.352974 17 1 0 0.247002 2.679701 -0.041582 18 1 0 0.888308 -2.065379 0.665674 19 1 0 0.667330 -1.963384 -1.090855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3407881 0.6915457 0.5653030 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 340.6238512760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007089 -0.000091 -0.002125 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747959094216E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003678317 0.002703033 0.002781678 2 8 -0.013753109 0.001552459 0.003015537 3 8 0.000215879 0.000128001 0.000532815 4 6 -0.000013258 0.000140299 -0.000285020 5 6 0.000134671 0.000011421 -0.000894832 6 6 0.000174321 -0.000832470 -0.005918352 7 6 -0.002681477 0.002768872 0.005917864 8 6 0.000154618 -0.000542596 -0.000385264 9 6 -0.000126019 -0.000009043 0.001074781 10 1 -0.000010176 0.000044903 0.000302623 11 1 0.000034835 0.000005573 0.000085918 12 1 -0.000122163 0.000353045 0.001597772 13 1 0.000073845 -0.000201381 -0.001216041 14 6 0.014999172 -0.007107280 -0.005599253 15 6 -0.001367837 -0.000318905 -0.001604675 16 1 -0.000630991 0.000508428 -0.000206903 17 1 -0.000486033 0.001250180 -0.001003807 18 1 0.000573011 0.001120417 0.000693963 19 1 -0.000847607 -0.001574955 0.001111196 ------------------------------------------------------------------- Cartesian Forces: Max 0.014999172 RMS 0.003359907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009924470 RMS 0.002360993 Search for a saddle point. Step number 61 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 52 54 57 58 59 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 --- -0.04510 0.00703 0.00960 0.01466 0.01953 Eigenvalues --- 0.02122 0.02673 0.02746 0.03022 0.03251 Eigenvalues --- 0.04620 0.05150 0.06704 0.08341 0.08838 Eigenvalues --- 0.09025 0.10950 0.11035 0.11108 0.11357 Eigenvalues --- 0.13190 0.14429 0.15246 0.15795 0.16706 Eigenvalues --- 0.17096 0.17769 0.20068 0.22119 0.25041 Eigenvalues --- 0.26268 0.27393 0.27620 0.27789 0.28186 Eigenvalues --- 0.28647 0.29137 0.29304 0.33468 0.35900 Eigenvalues --- 0.38702 0.45932 0.47728 0.51931 0.52487 Eigenvalues --- 0.53084 0.68007 0.89879 1.53667 7.02381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D34 D19 D30 1 0.45765 0.31729 0.29160 -0.28919 0.23075 D36 D25 D14 D12 D17 1 -0.19792 0.19314 0.18689 0.18204 -0.17688 RFO step: Lambda0=5.326277777D-04 Lambda=-2.04395487D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07615107 RMS(Int)= 0.00277581 Iteration 2 RMS(Cart)= 0.00272807 RMS(Int)= 0.00036124 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00036120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036120 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16274 -0.00033 0.00000 0.00579 0.00579 3.16853 R2 2.76946 0.00058 0.00000 0.00190 0.00190 2.77137 R3 2.74372 -0.00992 0.00000 0.00000 0.00000 2.74372 R4 3.77810 -0.00264 0.00000 -0.00309 -0.00324 3.77485 R5 2.63262 -0.00044 0.00000 -0.00129 -0.00149 2.63113 R6 2.64680 -0.00078 0.00000 0.00114 0.00092 2.64772 R7 2.05819 0.00000 0.00000 0.00015 0.00015 2.05834 R8 2.66470 -0.00002 0.00000 0.00138 0.00140 2.66610 R9 2.05764 0.00001 0.00000 -0.00005 -0.00005 2.05759 R10 2.65249 0.00116 0.00000 -0.00258 -0.00237 2.65012 R11 2.81005 -0.00110 0.00000 -0.00043 -0.00043 2.80961 R12 2.65753 0.00021 0.00000 0.00028 0.00048 2.65801 R13 2.83259 0.00239 0.00000 0.00032 0.00032 2.83291 R14 2.63350 -0.00009 0.00000 -0.00055 -0.00057 2.63293 R15 2.05942 0.00002 0.00000 -0.00037 -0.00037 2.05905 R16 2.05661 0.00000 0.00000 -0.00007 -0.00007 2.05655 R17 2.09757 -0.00025 0.00000 0.00238 0.00238 2.09995 R18 2.08543 0.00307 0.00000 -0.00988 -0.00956 2.07587 R19 2.09907 0.00006 0.00000 0.00104 0.00104 2.10011 R20 2.10239 0.00021 0.00000 0.00171 0.00171 2.10410 A1 1.90696 -0.00028 0.00000 -0.00707 -0.00707 1.89989 A2 2.08313 0.00131 0.00000 -0.01069 -0.00963 2.07349 A3 2.65285 0.00253 0.00000 -0.01167 -0.01269 2.64016 A4 2.09397 -0.00030 0.00000 0.00083 0.00064 2.09461 A5 2.09535 0.00014 0.00000 0.00004 0.00011 2.09547 A6 2.09376 0.00017 0.00000 -0.00102 -0.00094 2.09281 A7 2.10735 0.00053 0.00000 0.00007 0.00013 2.10748 A8 2.08790 -0.00022 0.00000 0.00115 0.00111 2.08901 A9 2.08793 -0.00030 0.00000 -0.00123 -0.00128 2.08666 A10 2.07786 0.00024 0.00000 -0.00212 -0.00182 2.07603 A11 2.05100 -0.00246 0.00000 0.00331 0.00288 2.05388 A12 2.15038 0.00225 0.00000 0.00180 0.00137 2.15174 A13 2.08959 -0.00160 0.00000 0.00298 0.00222 2.09181 A14 2.13010 0.00593 0.00000 0.00344 0.00168 2.13178 A15 2.05735 -0.00422 0.00000 0.00383 0.00207 2.05942 A16 2.10549 0.00113 0.00000 -0.00227 -0.00190 2.10359 A17 2.08891 -0.00060 0.00000 0.00062 0.00036 2.08927 A18 2.08872 -0.00053 0.00000 0.00185 0.00160 2.09032 A19 2.08911 -0.00004 0.00000 -0.00007 -0.00008 2.08904 A20 2.09598 0.00002 0.00000 -0.00119 -0.00120 2.09477 A21 2.09779 0.00002 0.00000 0.00108 0.00107 2.09886 A22 1.95244 0.00732 0.00000 -0.02314 -0.02301 1.92943 A23 1.87972 -0.00425 0.00000 -0.00530 -0.00556 1.87416 A24 1.93942 0.00133 0.00000 -0.00027 -0.00047 1.93895 A25 1.98998 -0.00649 0.00000 0.01332 0.01373 2.00371 A26 1.91184 -0.00026 0.00000 0.01227 0.01190 1.92374 A27 1.92944 -0.00013 0.00000 -0.00192 -0.00193 1.92751 A28 1.89923 -0.00028 0.00000 0.00264 0.00264 1.90187 A29 1.84660 -0.00022 0.00000 -0.01007 -0.01007 1.83652 D1 -1.29509 -0.00299 0.00000 0.03876 0.03933 -1.25576 D2 -1.32760 0.00300 0.00000 0.11600 0.11543 -1.21218 D3 -0.97862 -0.00794 0.00000 -0.06072 -0.06115 -1.03977 D4 1.15744 -0.00453 0.00000 -0.07929 -0.07947 1.07796 D5 0.02891 -0.00010 0.00000 -0.01584 -0.01583 0.01308 D6 -3.11045 0.00006 0.00000 -0.00838 -0.00837 -3.11882 D7 -3.12839 -0.00014 0.00000 -0.02654 -0.02654 3.12826 D8 0.01543 0.00003 0.00000 -0.01908 -0.01908 -0.00364 D9 -0.03320 -0.00019 0.00000 0.01710 0.01711 -0.01609 D10 3.13492 -0.00054 0.00000 0.02484 0.02484 -3.12343 D11 3.12408 -0.00015 0.00000 0.02778 0.02779 -3.13131 D12 0.00902 -0.00050 0.00000 0.03552 0.03552 0.04454 D13 0.02725 0.00056 0.00000 0.01455 0.01454 0.04178 D14 -3.02202 0.00000 0.00000 -0.02040 -0.02040 -3.04242 D15 -3.11658 0.00040 0.00000 0.00709 0.00709 -3.10949 D16 0.11734 -0.00016 0.00000 -0.02786 -0.02785 0.08949 D17 -0.07855 -0.00064 0.00000 -0.01475 -0.01473 -0.09328 D18 2.94162 0.00019 0.00000 0.08640 0.08640 3.02802 D19 2.96516 -0.00031 0.00000 0.02237 0.02235 2.98751 D20 -0.29786 0.00051 0.00000 0.12352 0.12348 -0.17437 D21 -1.06074 -0.00127 0.00000 -0.11778 -0.11773 -1.17848 D22 0.96007 -0.00177 0.00000 -0.12946 -0.12941 0.83066 D23 2.17732 -0.00173 0.00000 -0.15408 -0.15413 2.02319 D24 -2.08505 -0.00222 0.00000 -0.16577 -0.16581 -2.25086 D25 0.07519 0.00039 0.00000 0.01642 0.01642 0.09161 D26 -3.05354 -0.00008 0.00000 -0.00153 -0.00153 -3.05506 D27 -2.94999 -0.00110 0.00000 -0.08053 -0.08053 -3.03052 D28 0.20447 -0.00157 0.00000 -0.09848 -0.09848 0.10599 D29 0.78931 -0.00353 0.00000 -0.00327 -0.00320 0.78611 D30 -1.31227 -0.00403 0.00000 0.01950 0.01947 -1.29280 D31 2.80008 0.00027 0.00000 -0.00701 -0.00711 2.79297 D32 -2.47156 -0.00256 0.00000 0.09604 0.09615 -2.37541 D33 1.71004 -0.00306 0.00000 0.11881 0.11882 1.82886 D34 -0.46079 0.00124 0.00000 0.09229 0.09224 -0.36855 D35 -0.01881 0.00000 0.00000 -0.01737 -0.01737 -0.03619 D36 3.09622 0.00034 0.00000 -0.02515 -0.02516 3.07107 D37 3.10991 0.00047 0.00000 0.00057 0.00058 3.11049 D38 -0.05823 0.00082 0.00000 -0.00721 -0.00721 -0.06544 Item Value Threshold Converged? Maximum Force 0.008893 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.287073 0.001800 NO RMS Displacement 0.076619 0.001200 NO Predicted change in Energy=-9.414243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.249689 -0.303746 -0.097104 2 8 0 1.611475 1.189454 -0.514720 3 8 0 2.934471 -0.182175 1.194037 4 6 0 -2.960269 -0.908472 0.040290 5 6 0 -1.696062 -1.461156 0.227141 6 6 0 -0.544885 -0.645522 0.226164 7 6 0 -0.695846 0.741483 0.084359 8 6 0 -1.968609 1.285221 -0.166289 9 6 0 -3.098682 0.470251 -0.167264 10 1 0 -3.840323 -1.550209 0.030669 11 1 0 -1.592621 -2.536034 0.366738 12 1 0 -2.071647 2.353138 -0.356481 13 1 0 -4.088031 0.904820 -0.296431 14 6 0 0.459873 1.687144 0.216150 15 6 0 0.778577 -1.318733 0.302063 16 1 0 0.764705 1.800502 1.278740 17 1 0 0.302684 2.673522 -0.241080 18 1 0 0.911344 -1.803010 1.293481 19 1 0 0.803657 -2.151967 -0.436072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676713 0.000000 3 O 1.466543 2.559597 0.000000 4 C 5.246736 5.060650 6.050339 0.000000 5 C 4.124764 4.303010 4.900256 1.392334 0.000000 6 C 2.833894 2.926762 3.641069 2.436755 1.410839 7 C 3.130752 2.425553 3.906882 2.802125 2.423311 8 C 4.508175 3.598274 5.295652 2.416269 2.787770 9 C 5.404541 4.777401 6.219142 1.401111 2.419345 10 H 6.217575 6.125790 7.008763 1.089226 2.155084 11 H 4.467841 4.992240 5.169103 2.150812 1.088829 12 H 5.079395 3.865824 5.821781 3.403700 3.876921 13 H 6.455003 5.710783 7.260756 2.161772 3.404922 14 C 2.695406 1.451914 3.251807 4.297153 3.815753 15 C 1.831312 2.766199 2.595238 3.770386 2.479866 16 H 2.919929 2.075308 2.940420 4.769458 4.218963 17 H 3.560293 1.997567 4.140153 4.853526 4.616252 18 H 2.443907 3.565756 2.594231 4.166542 2.837694 19 H 2.371040 3.438583 3.328319 3.992535 2.676875 6 7 8 9 10 6 C 0.000000 7 C 1.402384 0.000000 8 C 2.430798 1.406557 0.000000 9 C 2.814536 2.431152 1.393285 0.000000 10 H 3.422950 3.891332 3.403200 2.161357 0.000000 11 H 2.165998 3.409701 3.876529 3.404575 2.477288 12 H 3.415031 2.164394 1.089603 2.153106 4.302814 13 H 3.902634 3.417397 2.157219 1.088277 2.489081 14 C 2.539876 1.499110 2.491049 3.780363 5.385772 15 C 1.486784 2.542795 3.814048 4.295796 4.632652 16 H 2.967487 2.163626 3.134426 4.334311 5.830199 17 H 3.457274 2.199033 2.663033 4.053288 5.922690 18 H 2.144655 3.243374 4.467911 4.835473 4.923102 19 H 2.127557 3.300213 4.424082 4.709196 4.706007 11 12 13 14 15 11 H 0.000000 12 H 4.965532 0.000000 13 H 4.301900 2.483351 0.000000 14 C 4.697940 2.679561 4.643081 0.000000 15 C 2.666193 4.694688 5.383889 3.023946 0.000000 16 H 5.019390 3.320278 5.180005 1.111248 3.268596 17 H 5.576836 2.398627 4.733894 1.098503 4.057041 18 H 2.768757 5.375330 5.903720 3.680440 1.111332 19 H 2.556200 5.345061 5.769927 3.909265 1.113441 16 17 18 19 16 H 0.000000 17 H 1.812589 0.000000 18 H 3.606524 4.771235 0.000000 19 H 4.308609 4.855341 1.767688 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 16 0 2.167089 -0.306488 -0.400062 2 8 0 1.525727 1.234138 -0.562832 3 8 0 2.935984 -0.370465 0.847118 4 6 0 -3.031500 -0.893755 -0.002533 5 6 0 -1.766317 -1.474561 0.021374 6 6 0 -0.605451 -0.673583 0.057344 7 6 0 -0.744345 0.720499 0.119996 8 6 0 -2.022340 1.301406 0.032380 9 6 0 -3.162265 0.501234 -0.006828 10 1 0 -3.919908 -1.522661 -0.042804 11 1 0 -1.670269 -2.558991 0.003069 12 1 0 -2.121375 2.386007 -0.000301 13 1 0 -4.151240 0.955408 -0.008396 14 6 0 0.431633 1.631657 0.304919 15 6 0 0.709834 -1.358585 -0.049060 16 1 0 0.806465 1.593706 1.350352 17 1 0 0.260005 2.673134 0.000649 18 1 0 0.899344 -1.977350 0.854420 19 1 0 0.674373 -2.080700 -0.895845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3570203 0.6928016 0.5671186 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 340.8853779584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005337 -0.001820 -0.000088 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758870945915E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-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 16 0.000812957 0.002825400 0.004265061 2 8 -0.010467278 0.000902861 0.003100974 3 8 0.001455861 0.000302452 -0.000061227 4 6 -0.000152951 0.000060429 -0.000867509 5 6 0.000676144 -0.000258986 -0.001549419 6 6 -0.000108788 -0.000539609 -0.002156453 7 6 -0.002501583 0.004093252 -0.001894351 8 6 -0.000589137 -0.000728960 0.002487224 9 6 -0.000265876 0.000206422 0.001861579 10 1 -0.000086074 0.000125688 0.001021760 11 1 -0.000083592 -0.000009355 0.000043657 12 1 -0.000157904 0.000235387 0.001073139 13 1 0.000162793 -0.000179004 -0.001956034 14 6 0.015119693 -0.011179002 -0.001865417 15 6 -0.002099560 -0.001872203 -0.003798139 16 1 -0.001236757 0.001884262 -0.000379808 17 1 -0.001491760 0.002800706 -0.001314445 18 1 0.001336424 0.002363640 0.000420967 19 1 -0.000322613 -0.001033380 0.001568441 ------------------------------------------------------------------- Cartesian Forces: Max 0.015119693 RMS 0.003267966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010769548 RMS 0.002377645 Search for a saddle point. Step number 62 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 57 58 59 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 --- -0.05225 0.00225 0.00976 0.01462 0.02026 Eigenvalues --- 0.02252 0.02700 0.02753 0.03065 0.03427 Eigenvalues --- 0.04591 0.05074 0.06548 0.08385 0.08843 Eigenvalues --- 0.09044 0.10949 0.11035 0.11103 0.11313 Eigenvalues --- 0.13194 0.14484 0.15262 0.15773 0.16722 Eigenvalues --- 0.17125 0.17797 0.19969 0.22149 0.25226 Eigenvalues --- 0.26271 0.27404 0.27630 0.27793 0.28173 Eigenvalues --- 0.28658 0.29142 0.29347 0.33714 0.35880 Eigenvalues --- 0.38701 0.45938 0.47864 0.51936 0.52502 Eigenvalues --- 0.53089 0.68019 0.89653 1.53705 7.00665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D33 D19 D36 D38 1 0.31672 0.31456 -0.27632 -0.25040 -0.24524 D24 D12 D25 D26 D32 1 0.24503 0.22919 0.20401 0.19887 0.19206 RFO step: Lambda0=1.253091042D-03 Lambda=-8.59319370D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06129512 RMS(Int)= 0.00232123 Iteration 2 RMS(Cart)= 0.00204739 RMS(Int)= 0.00035665 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00035663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035663 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16853 -0.00087 0.00000 0.00919 0.00919 3.17772 R2 2.77137 0.00065 0.00000 0.00122 0.00122 2.77258 R3 2.74372 -0.01077 0.00000 0.00000 0.00000 2.74372 R4 3.77485 -0.00104 0.00000 0.00670 0.00642 3.78127 R5 2.63113 0.00004 0.00000 0.00121 0.00121 2.63234 R6 2.64772 -0.00028 0.00000 0.00014 0.00007 2.64779 R7 2.05834 -0.00001 0.00000 0.00036 0.00036 2.05869 R8 2.66610 -0.00020 0.00000 -0.00106 -0.00099 2.66511 R9 2.05759 0.00001 0.00000 -0.00029 -0.00029 2.05730 R10 2.65012 0.00081 0.00000 0.00232 0.00238 2.65250 R11 2.80961 -0.00081 0.00000 -0.00138 -0.00138 2.80823 R12 2.65801 0.00019 0.00000 -0.00174 -0.00174 2.65627 R13 2.83291 0.00201 0.00000 0.00422 0.00422 2.83712 R14 2.63293 0.00002 0.00000 0.00148 0.00140 2.63433 R15 2.05905 0.00006 0.00000 -0.00060 -0.00060 2.05845 R16 2.05655 0.00001 0.00000 0.00005 0.00005 2.05659 R17 2.09995 -0.00051 0.00000 0.00231 0.00231 2.10226 R18 2.07587 0.00411 0.00000 -0.01122 -0.01072 2.06515 R19 2.10011 -0.00049 0.00000 0.00061 0.00061 2.10072 R20 2.10410 -0.00027 0.00000 0.00171 0.00171 2.10581 A1 1.89989 0.00017 0.00000 -0.00563 -0.00563 1.89426 A2 2.07349 -0.00158 0.00000 -0.01210 -0.01072 2.06277 A3 2.64016 -0.00090 0.00000 -0.02092 -0.02205 2.61811 A4 2.09461 -0.00019 0.00000 0.00234 0.00211 2.09672 A5 2.09547 0.00007 0.00000 -0.00166 -0.00170 2.09376 A6 2.09281 0.00012 0.00000 -0.00128 -0.00132 2.09149 A7 2.10748 0.00002 0.00000 -0.00234 -0.00232 2.10516 A8 2.08901 -0.00010 0.00000 0.00068 0.00067 2.08967 A9 2.08666 0.00008 0.00000 0.00163 0.00162 2.08827 A10 2.07603 0.00063 0.00000 -0.00132 -0.00124 2.07480 A11 2.05388 -0.00080 0.00000 0.01146 0.01142 2.06530 A12 2.15174 0.00015 0.00000 -0.01040 -0.01045 2.14129 A13 2.09181 -0.00126 0.00000 0.00304 0.00235 2.09416 A14 2.13178 0.00217 0.00000 -0.01169 -0.01239 2.11939 A15 2.05942 -0.00091 0.00000 0.00986 0.00911 2.06853 A16 2.10359 0.00074 0.00000 -0.00490 -0.00502 2.09857 A17 2.08927 -0.00035 0.00000 0.00148 0.00151 2.09078 A18 2.09032 -0.00039 0.00000 0.00347 0.00350 2.09381 A19 2.08904 0.00003 0.00000 0.00034 0.00001 2.08905 A20 2.09477 0.00007 0.00000 -0.00075 -0.00078 2.09400 A21 2.09886 -0.00008 0.00000 -0.00049 -0.00052 2.09835 A22 1.92943 0.00462 0.00000 -0.02466 -0.02441 1.90502 A23 1.87416 -0.00373 0.00000 -0.00059 -0.00102 1.87314 A24 1.93895 0.00289 0.00000 -0.00696 -0.00710 1.93185 A25 2.00371 -0.00570 0.00000 0.01832 0.01915 2.02286 A26 1.92374 -0.00150 0.00000 0.00374 0.00319 1.92693 A27 1.92751 0.00070 0.00000 0.00188 0.00188 1.92939 A28 1.90187 0.00077 0.00000 0.00115 0.00116 1.90302 A29 1.83652 -0.00001 0.00000 -0.00817 -0.00817 1.82836 D1 -1.25576 -0.00566 0.00000 0.02665 0.02789 -1.22787 D2 -1.21218 0.00215 0.00000 0.10949 0.10825 -1.10392 D3 -1.03977 -0.00937 0.00000 -0.06083 -0.06154 -1.10130 D4 1.07796 -0.00543 0.00000 -0.08437 -0.08484 0.99313 D5 0.01308 0.00006 0.00000 0.00278 0.00284 0.01592 D6 -3.11882 0.00027 0.00000 0.00632 0.00629 -3.11253 D7 3.12826 0.00013 0.00000 -0.02379 -0.02371 3.10455 D8 -0.00364 0.00035 0.00000 -0.02025 -0.02027 -0.02391 D9 -0.01609 -0.00039 0.00000 0.02621 0.02630 0.01021 D10 -3.12343 -0.00083 0.00000 0.05620 0.05619 -3.06724 D11 -3.13131 -0.00046 0.00000 0.05274 0.05282 -3.07849 D12 0.04454 -0.00091 0.00000 0.08273 0.08271 0.12725 D13 0.04178 0.00040 0.00000 -0.00395 -0.00405 0.03773 D14 -3.04242 0.00073 0.00000 0.00127 0.00114 -3.04128 D15 -3.10949 0.00019 0.00000 -0.00749 -0.00750 -3.11699 D16 0.08949 0.00052 0.00000 -0.00227 -0.00231 0.08718 D17 -0.09328 -0.00045 0.00000 -0.02403 -0.02406 -0.11735 D18 3.02802 -0.00073 0.00000 0.04788 0.04749 3.07551 D19 2.98751 -0.00083 0.00000 -0.02878 -0.02871 2.95880 D20 -0.17437 -0.00111 0.00000 0.04313 0.04284 -0.13153 D21 -1.17848 -0.00281 0.00000 -0.09354 -0.09351 -1.27198 D22 0.83066 -0.00200 0.00000 -0.10166 -0.10162 0.72903 D23 2.02319 -0.00248 0.00000 -0.08844 -0.08847 1.93472 D24 -2.25086 -0.00167 0.00000 -0.09656 -0.09659 -2.34745 D25 0.09161 0.00014 0.00000 0.05334 0.05341 0.14502 D26 -3.05506 -0.00025 0.00000 0.06572 0.06588 -2.98919 D27 -3.03052 0.00037 0.00000 -0.01537 -0.01583 -3.04635 D28 0.10599 -0.00002 0.00000 -0.00299 -0.00336 0.10263 D29 0.78611 -0.00411 0.00000 0.04171 0.04187 0.82798 D30 -1.29280 -0.00432 0.00000 0.06295 0.06291 -1.22989 D31 2.79297 -0.00010 0.00000 0.04890 0.04894 2.84191 D32 -2.37541 -0.00438 0.00000 0.11227 0.11233 -2.26308 D33 1.82886 -0.00459 0.00000 0.13352 0.13337 1.96223 D34 -0.36855 -0.00037 0.00000 0.11947 0.11940 -0.24915 D35 -0.03619 0.00023 0.00000 -0.05421 -0.05426 -0.09045 D36 3.07107 0.00068 0.00000 -0.08428 -0.08423 2.98683 D37 3.11049 0.00062 0.00000 -0.06659 -0.06674 3.04375 D38 -0.06544 0.00108 0.00000 -0.09665 -0.09672 -0.16216 Item Value Threshold Converged? Maximum Force 0.009564 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.208869 0.001800 NO RMS Displacement 0.061642 0.001200 NO Predicted change in Energy= 1.166079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.222369 -0.311546 -0.170895 2 8 0 1.552629 1.178937 -0.567886 3 8 0 2.969661 -0.167783 1.083509 4 6 0 -2.962085 -0.909860 0.009244 5 6 0 -1.700559 -1.463375 0.215522 6 6 0 -0.554036 -0.643075 0.255338 7 6 0 -0.709820 0.746205 0.129435 8 6 0 -1.971288 1.287059 -0.173861 9 6 0 -3.101730 0.471354 -0.180403 10 1 0 -3.836358 -1.556739 -0.054133 11 1 0 -1.596556 -2.540459 0.335037 12 1 0 -2.063209 2.346198 -0.411171 13 1 0 -4.093434 0.910132 -0.272029 14 6 0 0.460492 1.679174 0.247623 15 6 0 0.777577 -1.296189 0.348103 16 1 0 0.824228 1.722244 1.298064 17 1 0 0.308432 2.687797 -0.144599 18 1 0 0.937142 -1.714006 1.365816 19 1 0 0.796047 -2.181555 -0.328325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.681574 0.000000 3 O 1.467188 2.559050 0.000000 4 C 5.221972 5.007873 6.073741 0.000000 5 C 4.106750 4.263657 4.923709 1.392975 0.000000 6 C 2.828429 2.904386 3.650782 2.435249 1.410317 7 C 3.131576 2.406696 3.909502 2.798160 2.423061 8 C 4.488018 3.547526 5.301936 2.416952 2.791022 9 C 5.381362 4.723756 6.234401 1.401150 2.421408 10 H 6.186462 6.065397 7.038844 1.089414 2.154778 11 H 4.450641 4.956465 5.200013 2.151666 1.088674 12 H 5.048516 3.802807 5.820992 3.403915 3.877771 13 H 6.433669 5.660196 7.272324 2.161350 3.405451 14 C 2.691159 1.451914 3.225815 4.298134 3.814025 15 C 1.823816 2.750634 2.572811 3.774804 2.487305 16 H 2.872098 2.075457 2.867250 4.788026 4.206497 17 H 3.558076 2.000964 4.092032 4.864471 4.625793 18 H 2.445441 3.533715 2.569365 4.206057 2.888505 19 H 2.357141 3.452928 3.282247 3.981799 2.654166 6 7 8 9 10 6 C 0.000000 7 C 1.403645 0.000000 8 C 2.432741 1.405637 0.000000 9 C 2.814705 2.427505 1.394028 0.000000 10 H 3.421139 3.887479 3.402941 2.160737 0.000000 11 H 2.166395 3.410387 3.879342 3.406208 2.477070 12 H 3.414321 2.164231 1.089285 2.155648 4.301680 13 H 3.901014 3.411289 2.157595 1.088301 2.489783 14 C 2.534199 1.501342 2.498991 3.785691 5.387495 15 C 1.486054 2.536047 3.808132 4.295643 4.638758 16 H 2.929441 2.161399 3.189179 4.377640 5.856725 17 H 3.463886 2.209459 2.675826 4.067321 5.933258 18 H 2.145616 3.208389 4.453759 4.845522 4.982700 19 H 2.128453 3.323998 4.439965 4.717253 4.682388 11 12 13 14 15 11 H 0.000000 12 H 4.965280 0.000000 13 H 4.302268 2.490675 0.000000 14 C 4.695145 2.692210 4.647548 0.000000 15 C 2.680464 4.681190 5.383230 2.993897 0.000000 16 H 4.995824 3.412931 5.225717 1.112468 3.164734 17 H 5.585131 2.410899 4.748974 1.092831 4.041657 18 H 2.857474 5.352107 5.905535 3.604334 1.111653 19 H 2.508667 5.355629 5.785217 3.917849 1.114348 16 17 18 19 16 H 0.000000 17 H 1.810970 0.000000 18 H 3.438773 4.696009 0.000000 19 H 4.229136 4.897154 1.763129 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 16 0 2.148728 -0.310484 -0.430840 2 8 0 1.479627 1.224475 -0.585425 3 8 0 2.966540 -0.342251 0.786870 4 6 0 -3.025838 -0.891970 -0.037479 5 6 0 -1.762950 -1.476895 0.020436 6 6 0 -0.604227 -0.677347 0.104564 7 6 0 -0.746629 0.717263 0.175303 8 6 0 -2.015031 1.302719 0.019704 9 6 0 -3.155785 0.503130 -0.031806 10 1 0 -3.911557 -1.518378 -0.137161 11 1 0 -1.668077 -2.560949 -0.011781 12 1 0 -2.104644 2.384786 -0.067713 13 1 0 -4.144589 0.957059 -0.007064 14 6 0 0.441827 1.617721 0.350729 15 6 0 0.720885 -1.346142 0.032820 16 1 0 0.863929 1.516310 1.375000 17 1 0 0.282840 2.671027 0.106704 18 1 0 0.930661 -1.898409 0.974503 19 1 0 0.688936 -2.132360 -0.756237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3726620 0.6952220 0.5701553 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 341.2739583323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001850 -0.001671 -0.000729 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748740712397E-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 16 0.000451988 0.006471739 0.004966902 2 8 -0.007132919 0.000858430 0.002960434 3 8 0.003318962 0.000780093 -0.000410894 4 6 -0.000044305 -0.000024419 -0.001954335 5 6 0.001206039 -0.000061324 -0.001640544 6 6 -0.000816433 0.000759515 -0.001284876 7 6 -0.001144498 0.005278462 -0.007457508 8 6 -0.000684155 -0.001170090 0.003976786 9 6 -0.000425630 0.000192045 0.003849661 10 1 -0.000297284 0.000268339 0.002360979 11 1 -0.000081042 0.000046319 0.000044640 12 1 -0.000487736 0.000599471 0.002612109 13 1 0.000253871 -0.000366728 -0.004299121 14 6 0.014059521 -0.015644317 0.000463392 15 6 -0.004906865 -0.006630781 -0.004180437 16 1 -0.001378997 0.003047524 -0.000323632 17 1 -0.002464696 0.004183849 -0.002093480 18 1 0.001419616 0.002939525 0.000549140 19 1 -0.000845437 -0.001527654 0.001860786 ------------------------------------------------------------------- Cartesian Forces: Max 0.015644317 RMS 0.003938105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018056056 RMS 0.004760841 Search for a saddle point. Step number 63 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 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 --- -0.07145 0.00362 0.01180 0.01466 0.02001 Eigenvalues --- 0.02360 0.02708 0.02778 0.03095 0.04184 Eigenvalues --- 0.04524 0.05122 0.06430 0.08419 0.08840 Eigenvalues --- 0.09084 0.10943 0.11030 0.11098 0.11386 Eigenvalues --- 0.13215 0.14590 0.15264 0.15727 0.16763 Eigenvalues --- 0.17106 0.17885 0.19876 0.22179 0.25384 Eigenvalues --- 0.26273 0.27407 0.27625 0.27796 0.28180 Eigenvalues --- 0.28678 0.29145 0.29395 0.34009 0.35896 Eigenvalues --- 0.38731 0.45931 0.47951 0.51919 0.52492 Eigenvalues --- 0.53076 0.68020 0.89154 1.53485 6.94987 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D24 D21 D20 D22 1 0.46437 0.42363 0.28512 -0.24850 0.24438 D19 D3 D38 D28 D16 1 -0.24315 0.19302 -0.16094 0.15376 0.15300 RFO step: Lambda0=2.278456112D-03 Lambda=-3.37540013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08310523 RMS(Int)= 0.00377752 Iteration 2 RMS(Cart)= 0.00329386 RMS(Int)= 0.00049482 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00049478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049478 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17772 -0.00385 0.00000 -0.00811 -0.00811 3.16960 R2 2.77258 0.00142 0.00000 -0.00123 -0.00123 2.77135 R3 2.74372 -0.00642 0.00000 0.00000 0.00000 2.74372 R4 3.78127 -0.00331 0.00000 0.00049 0.00022 3.78150 R5 2.63234 -0.00108 0.00000 0.00017 0.00007 2.63241 R6 2.64779 -0.00210 0.00000 -0.00046 -0.00061 2.64718 R7 2.05869 -0.00006 0.00000 -0.00017 -0.00017 2.05852 R8 2.66511 -0.00008 0.00000 -0.00003 0.00001 2.66512 R9 2.05730 -0.00005 0.00000 0.00025 0.00025 2.05755 R10 2.65250 0.00544 0.00000 -0.00082 -0.00067 2.65183 R11 2.80823 -0.00170 0.00000 0.00192 0.00192 2.81016 R12 2.65627 0.00097 0.00000 0.00060 0.00071 2.65698 R13 2.83712 0.00559 0.00000 -0.00025 -0.00025 2.83687 R14 2.63433 -0.00042 0.00000 -0.00054 -0.00059 2.63375 R15 2.05845 0.00005 0.00000 0.00049 0.00049 2.05894 R16 2.05659 -0.00002 0.00000 0.00011 0.00011 2.05670 R17 2.10226 -0.00064 0.00000 -0.00279 -0.00279 2.09947 R18 2.06515 0.00686 0.00000 0.00914 0.00968 2.07483 R19 2.10072 -0.00040 0.00000 0.00049 0.00049 2.10121 R20 2.10581 0.00007 0.00000 -0.00162 -0.00162 2.10419 A1 1.89426 0.00024 0.00000 0.00536 0.00536 1.89962 A2 2.06277 -0.00044 0.00000 0.01296 0.01479 2.07757 A3 2.61811 0.00096 0.00000 0.02617 0.02441 2.64252 A4 2.09672 -0.00081 0.00000 -0.00074 -0.00098 2.09574 A5 2.09376 0.00038 0.00000 0.00066 0.00066 2.09443 A6 2.09149 0.00045 0.00000 0.00115 0.00116 2.09264 A7 2.10516 0.00191 0.00000 0.00108 0.00109 2.10626 A8 2.08967 -0.00104 0.00000 -0.00106 -0.00108 2.08859 A9 2.08827 -0.00088 0.00000 0.00009 0.00006 2.08833 A10 2.07480 0.00029 0.00000 0.00089 0.00114 2.07594 A11 2.06530 -0.00880 0.00000 -0.00877 -0.00892 2.05638 A12 2.14129 0.00851 0.00000 0.00709 0.00691 2.14820 A13 2.09416 -0.00490 0.00000 0.00040 -0.00059 2.09356 A14 2.11939 0.01565 0.00000 0.01066 0.00909 2.12848 A15 2.06853 -0.01066 0.00000 -0.00681 -0.00833 2.06020 A16 2.09857 0.00358 0.00000 0.00298 0.00316 2.10172 A17 2.09078 -0.00171 0.00000 -0.00057 -0.00068 2.09010 A18 2.09381 -0.00186 0.00000 -0.00247 -0.00258 2.09123 A19 2.08905 -0.00002 0.00000 0.00041 0.00023 2.08928 A20 2.09400 0.00012 0.00000 0.00121 0.00116 2.09515 A21 2.09835 -0.00006 0.00000 -0.00018 -0.00023 2.09812 A22 1.90502 0.01806 0.00000 0.03241 0.03275 1.93777 A23 1.87314 -0.00741 0.00000 0.00659 0.00606 1.87920 A24 1.93185 0.00403 0.00000 0.00101 0.00067 1.93253 A25 2.02286 -0.01075 0.00000 -0.02409 -0.02309 1.99977 A26 1.92693 -0.00194 0.00000 -0.00868 -0.00957 1.91737 A27 1.92939 0.00043 0.00000 -0.00394 -0.00394 1.92545 A28 1.90302 0.00011 0.00000 -0.00259 -0.00259 1.90043 A29 1.82836 0.00019 0.00000 0.00771 0.00771 1.83606 D1 -1.22787 -0.01156 0.00000 -0.03131 -0.02993 -1.25780 D2 -1.10392 0.00334 0.00000 -0.12381 -0.12519 -1.22912 D3 -1.10130 -0.01781 0.00000 0.07837 0.07740 -1.02390 D4 0.99313 -0.00717 0.00000 0.10158 0.10105 1.09417 D5 0.01592 -0.00025 0.00000 0.01254 0.01259 0.02851 D6 -3.11253 0.00008 0.00000 0.00293 0.00289 -3.10965 D7 3.10455 0.00028 0.00000 0.03597 0.03601 3.14056 D8 -0.02391 0.00061 0.00000 0.02635 0.02631 0.00240 D9 0.01021 -0.00078 0.00000 -0.02482 -0.02476 -0.01455 D10 -3.06724 -0.00151 0.00000 -0.05052 -0.05058 -3.11781 D11 -3.07849 -0.00131 0.00000 -0.04819 -0.04814 -3.12663 D12 0.12725 -0.00205 0.00000 -0.07390 -0.07396 0.05330 D13 0.03773 0.00087 0.00000 -0.01720 -0.01727 0.02046 D14 -3.04128 0.00059 0.00000 -0.00367 -0.00388 -3.04516 D15 -3.11699 0.00054 0.00000 -0.00760 -0.00758 -3.12456 D16 0.08718 0.00026 0.00000 0.00593 0.00582 0.09300 D17 -0.11735 -0.00006 0.00000 0.03431 0.03433 -0.08302 D18 3.07551 -0.00184 0.00000 -0.06403 -0.06444 3.01107 D19 2.95880 -0.00043 0.00000 0.01956 0.01958 2.97837 D20 -0.13153 -0.00221 0.00000 -0.07879 -0.07919 -0.21072 D21 -1.27198 -0.00317 0.00000 0.12486 0.12491 -1.14707 D22 0.72903 -0.00264 0.00000 0.13047 0.13052 0.85955 D23 1.93472 -0.00312 0.00000 0.13920 0.13915 2.07387 D24 -2.34745 -0.00259 0.00000 0.14481 0.14476 -2.20269 D25 0.14502 -0.00072 0.00000 -0.04708 -0.04703 0.09799 D26 -2.98919 -0.00157 0.00000 -0.03702 -0.03688 -3.02607 D27 -3.04635 0.00178 0.00000 0.04893 0.04841 -2.99794 D28 0.10263 0.00093 0.00000 0.05898 0.05856 0.16119 D29 0.82798 -0.00177 0.00000 -0.04407 -0.04393 0.78405 D30 -1.22989 -0.00614 0.00000 -0.07253 -0.07254 -1.30243 D31 2.84191 0.00193 0.00000 -0.04131 -0.04141 2.80050 D32 -2.26308 -0.00368 0.00000 -0.14121 -0.14109 -2.40417 D33 1.96223 -0.00805 0.00000 -0.16967 -0.16970 1.79253 D34 -0.24915 0.00002 0.00000 -0.13845 -0.13857 -0.38772 D35 -0.09045 0.00090 0.00000 0.04197 0.04188 -0.04857 D36 2.98683 0.00164 0.00000 0.06780 0.06779 3.05462 D37 3.04375 0.00174 0.00000 0.03191 0.03173 3.07548 D38 -0.16216 0.00249 0.00000 0.05773 0.05764 -0.10452 Item Value Threshold Converged? Maximum Force 0.019130 0.000450 NO RMS Force 0.004729 0.000300 NO Maximum Displacement 0.299046 0.001800 NO RMS Displacement 0.082813 0.001200 NO Predicted change in Energy=-8.764697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.259873 -0.305373 -0.067081 2 8 0 1.631928 1.191291 -0.490116 3 8 0 2.911771 -0.192656 1.241757 4 6 0 -2.960238 -0.906016 0.060984 5 6 0 -1.693950 -1.461384 0.229966 6 6 0 -0.543474 -0.645697 0.221552 7 6 0 -0.695001 0.740556 0.064843 8 6 0 -1.968210 1.284271 -0.180484 9 6 0 -3.099845 0.471160 -0.153984 10 1 0 -3.841334 -1.546515 0.068379 11 1 0 -1.590939 -2.536639 0.366775 12 1 0 -2.068395 2.344906 -0.408778 13 1 0 -4.090694 0.907822 -0.263820 14 6 0 0.460760 1.687539 0.209997 15 6 0 0.782782 -1.315659 0.281388 16 1 0 0.734858 1.812375 1.279386 17 1 0 0.306082 2.671178 -0.252638 18 1 0 0.911367 -1.830922 1.258282 19 1 0 0.812159 -2.125729 -0.482017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.677282 0.000000 3 O 1.466537 2.559822 0.000000 4 C 5.256114 5.078424 6.031882 0.000000 5 C 4.130050 4.314703 4.883242 1.393009 0.000000 6 C 2.838641 2.934854 3.631085 2.436041 1.410323 7 C 3.137300 2.434284 3.907021 2.800449 2.423573 8 C 4.518464 3.614624 5.293231 2.416565 2.789680 9 C 5.416376 4.798046 6.207114 1.400826 2.420472 10 H 6.227641 6.145249 6.986714 1.089323 2.155138 11 H 4.471636 5.001858 5.151140 2.151144 1.088807 12 H 5.086712 3.876833 5.827996 3.403609 3.877635 13 H 6.468404 5.734105 7.246539 2.161813 3.406075 14 C 2.699126 1.451914 3.256857 4.295574 3.815611 15 C 1.823158 2.757002 2.591532 3.771815 2.481548 16 H 2.936579 2.078850 2.959816 4.746356 4.209263 17 H 3.565331 2.001081 4.150225 4.854227 4.616395 18 H 2.429477 3.565091 2.585692 4.156718 2.825185 19 H 2.362572 3.416827 3.334148 4.001690 2.688653 6 7 8 9 10 6 C 0.000000 7 C 1.403288 0.000000 8 C 2.432341 1.406013 0.000000 9 C 2.814859 2.429760 1.393719 0.000000 10 H 3.422107 3.889745 3.403510 2.161079 0.000000 11 H 2.166548 3.410846 3.878296 3.405119 2.476624 12 H 3.415613 2.164363 1.089542 2.154004 4.302807 13 H 3.902791 3.415659 2.157220 1.088356 2.489238 14 C 2.540199 1.501209 2.492989 3.780207 5.383974 15 C 1.487072 2.541408 3.813256 4.296168 4.634773 16 H 2.965681 2.160650 3.117161 4.307941 5.804328 17 H 3.456626 2.197785 2.664793 4.055879 5.923938 18 H 2.143858 3.258407 4.479558 4.835690 4.907640 19 H 2.126792 3.284231 4.410156 4.706932 4.721591 11 12 13 14 15 11 H 0.000000 12 H 4.965775 0.000000 13 H 4.302410 2.485139 0.000000 14 C 4.698694 2.685449 4.642003 0.000000 15 C 2.670699 4.690978 5.384412 3.021257 0.000000 16 H 5.015587 3.315376 5.146422 1.110994 3.283731 17 H 5.577070 2.401869 4.737213 1.097953 4.050591 18 H 2.748519 5.394035 5.902383 3.698854 1.111914 19 H 2.581506 5.318790 5.769576 3.891449 1.113492 16 17 18 19 16 H 0.000000 17 H 1.807896 0.000000 18 H 3.647631 4.787290 0.000000 19 H 4.314763 4.828979 1.767879 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 16 0 2.175658 -0.305231 -0.389268 2 8 0 1.540969 1.239005 -0.549839 3 8 0 2.917521 -0.383422 0.873372 4 6 0 -3.031131 -0.897499 0.017297 5 6 0 -1.764061 -1.476297 0.016356 6 6 0 -0.605662 -0.672318 0.043613 7 6 0 -0.748327 0.722681 0.096899 8 6 0 -2.027713 1.300892 0.021287 9 6 0 -3.166037 0.496802 0.010936 10 1 0 -3.918449 -1.529004 -0.004887 11 1 0 -1.666839 -2.560460 -0.008895 12 1 0 -2.128610 2.383659 -0.046067 13 1 0 -4.155929 0.948574 0.034076 14 6 0 0.427728 1.634621 0.294102 15 6 0 0.712130 -1.349156 -0.085609 16 1 0 0.776425 1.604154 1.348516 17 1 0 0.255288 2.674913 -0.011770 18 1 0 0.900415 -1.999337 0.796528 19 1 0 0.677679 -2.041828 -0.956749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3533774 0.6920061 0.5665438 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 340.8322751758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003041 0.002443 0.000552 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754584156186E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 16 0.002026107 0.005169627 0.003867966 2 8 -0.011517575 0.001615867 0.003007313 3 8 0.001580758 0.000280183 0.000061124 4 6 -0.000110274 -0.000085751 -0.000967033 5 6 0.000537230 0.000071152 -0.000758224 6 6 0.000110157 0.000235935 -0.004150295 7 6 -0.001034153 0.004097728 0.000063444 8 6 -0.000142235 -0.001225492 0.000809533 9 6 -0.000247718 0.000216838 0.002148840 10 1 -0.000052716 0.000158487 0.001009252 11 1 -0.000014899 0.000056572 0.000113373 12 1 -0.000283864 0.000472287 0.002225599 13 1 0.000159806 -0.000287448 -0.002328502 14 6 0.013912371 -0.011629933 -0.002114881 15 6 -0.003386078 -0.003909628 -0.002559931 16 1 -0.000552119 0.001414996 -0.000396578 17 1 -0.000996116 0.002846080 -0.001997759 18 1 0.000803812 0.001858989 0.000712012 19 1 -0.000792492 -0.001356489 0.001254750 ------------------------------------------------------------------- Cartesian Forces: Max 0.013912371 RMS 0.003348739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012507498 RMS 0.003518554 Search for a saddle point. Step number 64 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 57 58 59 61 62 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 --- -0.01543 0.00428 0.01258 0.01347 0.01783 Eigenvalues --- 0.02350 0.02695 0.02777 0.03092 0.03635 Eigenvalues --- 0.04568 0.05064 0.06491 0.08380 0.08858 Eigenvalues --- 0.09056 0.10948 0.11035 0.11103 0.11386 Eigenvalues --- 0.13234 0.14503 0.15254 0.15786 0.16769 Eigenvalues --- 0.17103 0.17854 0.19960 0.22137 0.25171 Eigenvalues --- 0.26212 0.27396 0.27617 0.27795 0.28185 Eigenvalues --- 0.28660 0.29142 0.29331 0.33796 0.35927 Eigenvalues --- 0.38796 0.45971 0.47843 0.51935 0.52493 Eigenvalues --- 0.53083 0.68024 0.90008 1.57042 7.05069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D23 D24 D21 D22 D19 1 0.50050 0.47487 0.28656 0.26094 -0.21827 D16 D20 D14 D3 D12 1 0.21312 -0.21259 0.17057 0.16700 0.13499 RFO step: Lambda0=3.071761827D-03 Lambda=-2.04741416D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10628725 RMS(Int)= 0.00918854 Iteration 2 RMS(Cart)= 0.01061971 RMS(Int)= 0.00108956 Iteration 3 RMS(Cart)= 0.00012444 RMS(Int)= 0.00108565 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00108565 Iteration 1 RMS(Cart)= 0.00010837 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00002212 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16960 -0.00252 0.00000 -0.00400 -0.00400 3.16561 R2 2.77135 0.00078 0.00000 -0.00277 -0.00277 2.76858 R3 2.74372 -0.00884 0.00000 0.00000 0.00000 2.74372 R4 3.78150 -0.00347 0.00000 -0.04818 -0.04922 3.73228 R5 2.63241 -0.00089 0.00000 -0.00315 -0.00316 2.62924 R6 2.64718 -0.00155 0.00000 0.00189 0.00183 2.64901 R7 2.05852 -0.00004 0.00000 -0.00003 -0.00003 2.05849 R8 2.66512 0.00006 0.00000 0.00407 0.00411 2.66923 R9 2.05755 -0.00004 0.00000 0.00029 0.00029 2.05784 R10 2.65183 0.00358 0.00000 -0.00425 -0.00420 2.64763 R11 2.81016 -0.00150 0.00000 0.00074 0.00074 2.81090 R12 2.65698 0.00069 0.00000 0.00443 0.00446 2.66144 R13 2.83687 0.00347 0.00000 -0.00319 -0.00319 2.83368 R14 2.63375 -0.00038 0.00000 -0.00350 -0.00354 2.63021 R15 2.05894 0.00002 0.00000 -0.00026 -0.00026 2.05868 R16 2.05670 -0.00003 0.00000 0.00001 0.00001 2.05671 R17 2.09947 -0.00036 0.00000 0.00073 0.00073 2.10021 R18 2.07483 0.00550 0.00000 0.00389 0.00500 2.07983 R19 2.10121 -0.00014 0.00000 -0.00405 -0.00405 2.09716 R20 2.10419 0.00011 0.00000 0.00736 0.00736 2.11156 A1 1.89962 0.00031 0.00000 0.00519 0.00519 1.90481 A2 2.07757 0.00023 0.00000 0.03219 0.03499 2.11256 A3 2.64252 0.00225 0.00000 0.04937 0.04553 2.68805 A4 2.09574 -0.00065 0.00000 -0.00052 -0.00058 2.09516 A5 2.09443 0.00031 0.00000 0.00127 0.00129 2.09572 A6 2.09264 0.00034 0.00000 -0.00074 -0.00071 2.09194 A7 2.10626 0.00146 0.00000 0.00321 0.00319 2.10945 A8 2.08859 -0.00073 0.00000 -0.00108 -0.00115 2.08744 A9 2.08833 -0.00073 0.00000 -0.00207 -0.00213 2.08620 A10 2.07594 0.00013 0.00000 -0.00278 -0.00291 2.07303 A11 2.05638 -0.00638 0.00000 -0.00988 -0.01011 2.04627 A12 2.14820 0.00628 0.00000 0.00988 0.00953 2.15773 A13 2.09356 -0.00351 0.00000 0.00227 0.00189 2.09545 A14 2.12848 0.01162 0.00000 0.02247 0.02184 2.15032 A15 2.06020 -0.00812 0.00000 -0.02710 -0.02755 2.03265 A16 2.10172 0.00262 0.00000 0.00160 0.00163 2.10335 A17 2.09010 -0.00128 0.00000 -0.00030 -0.00032 2.08978 A18 2.09123 -0.00133 0.00000 -0.00122 -0.00125 2.08998 A19 2.08928 -0.00007 0.00000 -0.00082 -0.00089 2.08838 A20 2.09515 0.00008 0.00000 -0.00102 -0.00097 2.09418 A21 2.09812 0.00001 0.00000 0.00179 0.00182 2.09994 A22 1.93777 0.01251 0.00000 0.03830 0.03899 1.97676 A23 1.87920 -0.00598 0.00000 -0.00111 -0.00201 1.87719 A24 1.93253 0.00255 0.00000 -0.01302 -0.01278 1.91975 A25 1.99977 -0.00833 0.00000 0.00014 0.00322 2.00298 A26 1.91737 -0.00096 0.00000 0.00974 0.00719 1.92455 A27 1.92545 -0.00005 0.00000 0.00760 0.00762 1.93306 A28 1.90043 -0.00013 0.00000 -0.02681 -0.02680 1.87364 A29 1.83606 0.00010 0.00000 0.00601 0.00604 1.84210 D1 -1.25780 -0.00701 0.00000 -0.02780 -0.02345 -1.28124 D2 -1.22912 0.00334 0.00000 -0.16128 -0.16564 -1.39476 D3 -1.02390 -0.01249 0.00000 0.12112 0.11801 -0.90589 D4 1.09417 -0.00561 0.00000 0.12763 0.12500 1.21917 D5 0.02851 -0.00023 0.00000 -0.00298 -0.00294 0.02557 D6 -3.10965 0.00001 0.00000 -0.02120 -0.02135 -3.13100 D7 3.14056 -0.00002 0.00000 -0.00262 -0.00255 3.13801 D8 0.00240 0.00022 0.00000 -0.02084 -0.02096 -0.01856 D9 -0.01455 -0.00036 0.00000 0.00712 0.00721 -0.00735 D10 -3.11781 -0.00083 0.00000 0.00845 0.00838 -3.10944 D11 -3.12663 -0.00057 0.00000 0.00673 0.00678 -3.11985 D12 0.05330 -0.00104 0.00000 0.00806 0.00795 0.06125 D13 0.02046 0.00077 0.00000 -0.02018 -0.02029 0.00017 D14 -3.04516 0.00017 0.00000 0.01889 0.01838 -3.02677 D15 -3.12456 0.00053 0.00000 -0.00196 -0.00189 -3.12646 D16 0.09300 -0.00007 0.00000 0.03711 0.03678 0.12979 D17 -0.08302 -0.00050 0.00000 0.03924 0.03929 -0.04373 D18 3.01107 -0.00092 0.00000 -0.02096 -0.02171 2.98936 D19 2.97837 -0.00047 0.00000 -0.00295 -0.00297 2.97541 D20 -0.21072 -0.00088 0.00000 -0.06315 -0.06397 -0.27469 D21 -1.14707 -0.00191 0.00000 0.19383 0.19388 -0.95319 D22 0.85955 -0.00189 0.00000 0.19000 0.19003 1.04958 D23 2.07387 -0.00222 0.00000 0.23528 0.23525 2.30912 D24 -2.20269 -0.00219 0.00000 0.23145 0.23140 -1.97129 D25 0.09799 0.00003 0.00000 -0.03550 -0.03552 0.06247 D26 -3.02607 -0.00071 0.00000 -0.04079 -0.04062 -3.06669 D27 -2.99794 -0.00010 0.00000 0.02107 0.02020 -2.97773 D28 0.16119 -0.00084 0.00000 0.01578 0.01510 0.17629 D29 0.78405 -0.00237 0.00000 -0.10333 -0.10402 0.68004 D30 -1.30243 -0.00470 0.00000 -0.11841 -0.11858 -1.42101 D31 2.80050 0.00099 0.00000 -0.12096 -0.12026 2.68024 D32 -2.40417 -0.00267 0.00000 -0.16169 -0.16227 -2.56644 D33 1.79253 -0.00500 0.00000 -0.17677 -0.17684 1.61569 D34 -0.38772 0.00069 0.00000 -0.17932 -0.17851 -0.56624 D35 -0.04857 0.00030 0.00000 0.01223 0.01208 -0.03649 D36 3.05462 0.00078 0.00000 0.01084 0.01084 3.06546 D37 3.07548 0.00104 0.00000 0.01753 0.01719 3.09267 D38 -0.10452 0.00152 0.00000 0.01614 0.01596 -0.08856 Item Value Threshold Converged? Maximum Force 0.013937 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.374879 0.001800 NO RMS Displacement 0.111231 0.001200 NO Predicted change in Energy= 4.112295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.309170 -0.292186 0.074902 2 8 0 1.704769 1.199443 -0.389778 3 8 0 2.831706 -0.194562 1.440135 4 6 0 -2.953589 -0.904814 0.109274 5 6 0 -1.686993 -1.461825 0.255182 6 6 0 -0.530249 -0.652283 0.213590 7 6 0 -0.679293 0.727636 0.022298 8 6 0 -1.960278 1.277910 -0.177167 9 6 0 -3.093390 0.472222 -0.112671 10 1 0 -3.836847 -1.541602 0.140093 11 1 0 -1.586271 -2.533911 0.417433 12 1 0 -2.064082 2.340245 -0.395053 13 1 0 -4.085517 0.911709 -0.196750 14 6 0 0.453826 1.701461 0.149828 15 6 0 0.786206 -1.344606 0.227200 16 1 0 0.625041 1.947201 1.220092 17 1 0 0.337490 2.623825 -0.439264 18 1 0 0.862640 -2.027130 1.098928 19 1 0 0.825158 -2.004224 -0.673880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675167 0.000000 3 O 1.465072 2.561605 0.000000 4 C 5.298408 5.135879 5.978736 0.000000 5 C 4.167718 4.359171 4.840321 1.391336 0.000000 6 C 2.865519 2.964498 3.607861 2.438695 1.412496 7 C 3.158119 2.464988 3.897157 2.800871 2.421452 8 C 4.555977 3.672047 5.267537 2.415160 2.787069 9 C 5.459592 4.860861 6.161377 1.401796 2.419464 10 H 6.272066 6.205127 6.926343 1.089308 2.154410 11 H 4.507451 5.041871 5.102645 2.149064 1.088962 12 H 5.126000 3.937727 5.810499 3.402349 3.875660 13 H 6.512693 5.800643 7.193830 2.162098 3.404529 14 C 2.724434 1.451914 3.303651 4.290081 3.821071 15 C 1.857471 2.774276 2.641568 3.767412 2.476133 16 H 3.026979 2.077652 3.083008 4.708981 4.230604 17 H 3.557388 1.975035 4.206728 4.856273 4.612301 18 H 2.480143 3.651877 2.711447 4.099099 2.744468 19 H 2.386218 3.334353 3.430768 4.012600 2.732811 6 7 8 9 10 6 C 0.000000 7 C 1.401065 0.000000 8 C 2.433787 1.408371 0.000000 9 C 2.817916 2.431319 1.391846 0.000000 10 H 3.424891 3.890175 3.401737 2.161506 0.000000 11 H 2.167316 3.408288 3.876004 3.404299 2.475214 12 H 3.417355 2.166178 1.089406 2.151447 4.300909 13 H 3.905685 3.418219 2.156647 1.088363 2.488782 14 C 2.551976 1.499520 2.472695 3.763333 5.378422 15 C 1.487464 2.546342 3.818936 4.297399 4.628068 16 H 3.017459 2.150195 3.013994 4.216461 5.765986 17 H 3.451387 2.200550 2.675802 4.062879 5.925497 18 H 2.148061 3.335480 4.529964 4.833726 4.820817 19 H 2.110089 3.195480 4.333333 4.669342 4.755088 11 12 13 14 15 11 H 0.000000 12 H 4.964457 0.000000 13 H 4.300668 2.483191 0.000000 14 C 4.708713 2.654204 4.620547 0.000000 15 C 2.660692 4.699943 5.385570 3.065124 0.000000 16 H 5.061080 3.161417 5.026832 1.111381 3.442064 17 H 5.571088 2.418660 4.749015 1.100599 4.048945 18 H 2.591992 5.465496 5.899136 3.869149 1.109771 19 H 2.699356 5.224927 5.731059 3.814247 1.117389 16 17 18 19 16 H 0.000000 17 H 1.814928 0.000000 18 H 3.983270 4.926783 0.000000 19 H 4.386449 4.659581 1.773352 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 16 0 2.215394 -0.302239 -0.337088 2 8 0 1.597473 1.244942 -0.511990 3 8 0 2.854966 -0.418421 0.975880 4 6 0 -3.034114 -0.898666 0.062982 5 6 0 -1.768842 -1.474945 0.010031 6 6 0 -0.607017 -0.671827 -0.007543 7 6 0 -0.749617 0.721467 0.029588 8 6 0 -2.033939 1.299416 0.030050 9 6 0 -3.170189 0.496498 0.068692 10 1 0 -3.921634 -1.530180 0.072607 11 1 0 -1.671896 -2.559492 -0.004080 12 1 0 -2.138899 2.382945 -0.011826 13 1 0 -4.158629 0.946365 0.140391 14 6 0 0.405884 1.660787 0.205814 15 6 0 0.694350 -1.361454 -0.215888 16 1 0 0.672502 1.737519 1.282009 17 1 0 0.254237 2.663497 -0.221848 18 1 0 0.834447 -2.170834 0.530348 19 1 0 0.644951 -1.873818 -1.207655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3147031 0.6880901 0.5631465 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 340.1580722161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002938 0.002827 0.001054 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737385980383E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009141642 -0.001631068 0.008454966 2 8 -0.012818065 -0.000739256 0.001248354 3 8 -0.000149289 -0.000728810 -0.001060164 4 6 -0.000485210 0.000077704 -0.001318453 5 6 0.000857768 0.000141498 0.001263404 6 6 0.000603062 -0.000369765 -0.006006641 7 6 -0.001528250 0.005229266 0.002898291 8 6 -0.000143966 -0.001627670 0.000123721 9 6 -0.000635200 -0.000178707 0.001993358 10 1 -0.000041447 0.000173322 0.001153038 11 1 0.000092149 -0.000070441 -0.000424139 12 1 -0.000131368 0.000441496 0.001626624 13 1 0.000093976 -0.000257708 -0.002268021 14 6 0.017948394 -0.010428686 -0.001376103 15 6 0.004285284 0.002371010 -0.007395202 16 1 0.000218723 0.001105678 -0.000731957 17 1 -0.002798224 0.002864490 -0.001255642 18 1 0.003085012 0.004205091 0.000285484 19 1 0.000688293 -0.000577445 0.002789083 ------------------------------------------------------------------- Cartesian Forces: Max 0.017948394 RMS 0.004163915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037881731 RMS 0.008559165 Search for a saddle point. Step number 65 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 61 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 --- -0.01113 -0.00117 0.01172 0.01314 0.01841 Eigenvalues --- 0.02094 0.02561 0.02749 0.02820 0.03174 Eigenvalues --- 0.04529 0.04998 0.06229 0.08305 0.08676 Eigenvalues --- 0.08921 0.10947 0.11036 0.11107 0.11558 Eigenvalues --- 0.13210 0.14360 0.15238 0.15786 0.16686 Eigenvalues --- 0.17015 0.17522 0.20133 0.22038 0.24877 Eigenvalues --- 0.26480 0.27395 0.27660 0.27804 0.28200 Eigenvalues --- 0.28630 0.29134 0.29294 0.33472 0.35884 Eigenvalues --- 0.38711 0.45966 0.47629 0.51932 0.52492 Eigenvalues --- 0.53079 0.68002 0.90230 1.61196 7.14906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D31 D30 D38 1 0.28950 0.28338 0.27057 0.25263 -0.24972 D34 D20 D28 D33 D19 1 0.24528 -0.24460 0.24037 0.22735 -0.21814 RFO step: Lambda0=2.518870105D-03 Lambda=-5.06568067D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.11702906 RMS(Int)= 0.03011379 Iteration 2 RMS(Cart)= 0.04773619 RMS(Int)= 0.00515622 Iteration 3 RMS(Cart)= 0.00154025 RMS(Int)= 0.00481460 Iteration 4 RMS(Cart)= 0.00001722 RMS(Int)= 0.00481459 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00481459 Iteration 1 RMS(Cart)= 0.00050746 RMS(Int)= 0.00010764 Iteration 2 RMS(Cart)= 0.00008208 RMS(Int)= 0.00011471 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00011708 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00011749 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00011756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16561 0.00080 0.00000 0.00325 0.00325 3.16886 R2 2.76858 -0.00109 0.00000 0.00372 0.00372 2.77231 R3 2.74372 -0.03059 0.00000 0.00000 0.00000 2.74372 R4 3.73228 0.00766 0.00000 0.18871 0.18256 3.91483 R5 2.62924 0.00268 0.00000 0.00707 0.00701 2.63625 R6 2.64901 0.00343 0.00000 -0.00529 -0.00533 2.64368 R7 2.05849 -0.00004 0.00000 -0.00056 -0.00056 2.05794 R8 2.66923 -0.00177 0.00000 -0.00986 -0.00988 2.65935 R9 2.05784 0.00001 0.00000 -0.00048 -0.00048 2.05736 R10 2.64763 -0.00961 0.00000 0.01015 0.01019 2.65782 R11 2.81090 0.00430 0.00000 0.00480 0.00480 2.81570 R12 2.66144 -0.00224 0.00000 -0.00953 -0.00948 2.65196 R13 2.83368 -0.01085 0.00000 -0.00229 -0.00229 2.83140 R14 2.63021 0.00200 0.00000 0.00604 0.00607 2.63628 R15 2.05868 0.00012 0.00000 0.00169 0.00169 2.06037 R16 2.05671 -0.00001 0.00000 0.00006 0.00006 2.05677 R17 2.10021 -0.00043 0.00000 -0.00023 -0.00023 2.09997 R18 2.07983 0.00203 0.00000 0.01995 0.02750 2.10733 R19 2.09716 -0.00215 0.00000 0.00504 0.00504 2.10221 R20 2.11156 -0.00188 0.00000 -0.02203 -0.02203 2.08953 A1 1.90481 0.00193 0.00000 -0.01627 -0.01627 1.88855 A2 2.11256 -0.01711 0.00000 -0.10872 -0.09601 2.01655 A3 2.68805 -0.02056 0.00000 -0.12925 -0.13766 2.55039 A4 2.09516 0.00084 0.00000 -0.00204 -0.00245 2.09271 A5 2.09572 -0.00044 0.00000 -0.00111 -0.00093 2.09479 A6 2.09194 -0.00041 0.00000 0.00336 0.00355 2.09548 A7 2.10945 -0.00385 0.00000 -0.00392 -0.00426 2.10519 A8 2.08744 0.00202 0.00000 -0.00158 -0.00141 2.08603 A9 2.08620 0.00185 0.00000 0.00545 0.00562 2.09182 A10 2.07303 0.00172 0.00000 0.00877 0.00851 2.08153 A11 2.04627 0.01469 0.00000 0.00383 0.00391 2.05018 A12 2.15773 -0.01649 0.00000 -0.01191 -0.01176 2.14597 A13 2.09545 0.00666 0.00000 -0.00944 -0.00982 2.08563 A14 2.15032 -0.03213 0.00000 -0.04553 -0.04552 2.10480 A15 2.03265 0.02557 0.00000 0.05146 0.05119 2.08384 A16 2.10335 -0.00554 0.00000 0.00270 0.00192 2.10528 A17 2.08978 0.00275 0.00000 -0.00303 -0.00341 2.08637 A18 2.08998 0.00280 0.00000 -0.00030 -0.00065 2.08933 A19 2.08838 0.00011 0.00000 0.00121 0.00091 2.08929 A20 2.09418 0.00002 0.00000 0.00444 0.00459 2.09877 A21 2.09994 -0.00012 0.00000 -0.00551 -0.00537 2.09457 A22 1.97676 -0.03788 0.00000 0.00098 0.00571 1.98247 A23 1.87719 0.00567 0.00000 -0.00136 -0.00569 1.87150 A24 1.91975 0.00801 0.00000 -0.00126 -0.00107 1.91868 A25 2.00298 0.00598 0.00000 -0.06623 -0.05550 1.94748 A26 1.92455 -0.00258 0.00000 -0.03903 -0.05114 1.87342 A27 1.93306 0.00330 0.00000 -0.02247 -0.02249 1.91057 A28 1.87364 0.00308 0.00000 0.05842 0.05840 1.93203 A29 1.84210 -0.00035 0.00000 0.01745 0.01740 1.85950 D1 -1.28124 -0.00057 0.00000 0.00479 0.02887 -1.25237 D2 -1.39476 0.00040 0.00000 0.28839 0.26431 -1.13044 D3 -0.90589 0.00518 0.00000 -0.20175 -0.21226 -1.11815 D4 1.21917 -0.00490 0.00000 -0.20367 -0.21397 1.00520 D5 0.02557 -0.00007 0.00000 0.03748 0.03729 0.06286 D6 -3.13100 0.00145 0.00000 0.03408 0.03416 -3.09684 D7 3.13801 -0.00036 0.00000 0.04556 0.04530 -3.09988 D8 -0.01856 0.00116 0.00000 0.04216 0.04216 0.02361 D9 -0.00735 -0.00091 0.00000 0.01981 0.01953 0.01218 D10 -3.10944 -0.00095 0.00000 0.01577 0.01568 -3.09375 D11 -3.11985 -0.00062 0.00000 0.01182 0.01159 -3.10825 D12 0.06125 -0.00066 0.00000 0.00778 0.00775 0.06900 D13 0.00017 0.00154 0.00000 -0.04751 -0.04726 -0.04709 D14 -3.02677 0.00337 0.00000 -0.05309 -0.05275 -3.07953 D15 -3.12646 0.00002 0.00000 -0.04406 -0.04406 3.11267 D16 0.12979 0.00185 0.00000 -0.04963 -0.04955 0.08023 D17 -0.04373 -0.00230 0.00000 0.00099 0.00085 -0.04288 D18 2.98936 0.00054 0.00000 -0.03564 -0.03460 2.95476 D19 2.97541 -0.00197 0.00000 0.00817 0.00786 2.98326 D20 -0.27469 0.00087 0.00000 -0.02847 -0.02759 -0.30228 D21 -0.95319 -0.00477 0.00000 -0.24898 -0.24910 -1.20229 D22 1.04958 -0.00174 0.00000 -0.20710 -0.20717 0.84241 D23 2.30912 -0.00429 0.00000 -0.25640 -0.25632 2.05280 D24 -1.97129 -0.00126 0.00000 -0.21451 -0.21439 -2.18568 D25 0.06247 0.00119 0.00000 0.05600 0.05596 0.11843 D26 -3.06669 -0.00006 0.00000 0.11544 0.11510 -2.95159 D27 -2.97773 0.00198 0.00000 0.09585 0.09679 -2.88095 D28 0.17629 0.00073 0.00000 0.15530 0.15593 0.33222 D29 0.68004 -0.01237 0.00000 0.23645 0.23467 0.91471 D30 -1.42101 0.00019 0.00000 0.23843 0.23887 -1.18214 D31 2.68024 -0.00749 0.00000 0.34268 0.34438 3.02462 D32 -2.56644 -0.01057 0.00000 0.19778 0.19575 -2.37069 D33 1.61569 0.00199 0.00000 0.19975 0.19995 1.81565 D34 -0.56624 -0.00569 0.00000 0.30400 0.30545 -0.26078 D35 -0.03649 0.00055 0.00000 -0.06676 -0.06671 -0.10320 D36 3.06546 0.00059 0.00000 -0.06247 -0.06264 3.00282 D37 3.09267 0.00180 0.00000 -0.12623 -0.12597 2.96670 D38 -0.08856 0.00185 0.00000 -0.12195 -0.12190 -0.21046 Item Value Threshold Converged? Maximum Force 0.032973 0.000450 NO RMS Force 0.007828 0.000300 NO Maximum Displacement 0.638756 0.001800 NO RMS Displacement 0.146327 0.001200 NO Predicted change in Energy=-2.587409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.334072 -0.233059 -0.051986 2 8 0 1.672784 1.238580 -0.509069 3 8 0 2.950541 -0.068034 1.268978 4 6 0 -2.978788 -0.892971 0.083328 5 6 0 -1.712810 -1.465066 0.210418 6 6 0 -0.558186 -0.660653 0.197587 7 6 0 -0.688137 0.725429 -0.002430 8 6 0 -1.958530 1.273643 -0.236891 9 6 0 -3.103553 0.483378 -0.133997 10 1 0 -3.867671 -1.520120 0.133536 11 1 0 -1.621298 -2.542457 0.337441 12 1 0 -2.044545 2.309182 -0.567064 13 1 0 -4.088747 0.942629 -0.189559 14 6 0 0.479010 1.639824 0.213402 15 6 0 0.760971 -1.350904 0.256637 16 1 0 0.742031 1.670106 1.292658 17 1 0 0.245780 2.683931 -0.101249 18 1 0 0.893398 -1.812282 1.260188 19 1 0 0.803176 -2.176645 -0.477537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676887 0.000000 3 O 1.467043 2.549776 0.000000 4 C 5.355397 5.150879 6.102723 0.000000 5 C 4.238390 4.391993 4.981876 1.395043 0.000000 6 C 2.934328 3.013914 3.716213 2.434408 1.407267 7 C 3.170947 2.468593 3.935231 2.806003 2.427659 8 C 4.553106 3.641668 5.307233 2.416129 2.785855 9 C 5.485232 4.850196 6.238946 1.398975 2.418516 10 H 6.336605 6.222540 7.062988 1.089014 2.156935 11 H 4.596730 5.085646 5.281311 2.151315 1.088706 12 H 5.089262 3.868861 5.828645 3.398470 3.867748 13 H 6.530985 5.777967 7.259500 2.162383 3.406178 14 C 2.649410 1.451914 3.184256 4.288162 3.800582 15 C 1.954347 2.850111 2.732180 3.771675 2.476845 16 H 2.822180 2.073340 2.810554 4.677215 4.126353 17 H 3.587788 2.071641 4.094700 4.819349 4.598628 18 H 2.508244 3.611852 2.697094 4.150175 2.831059 19 H 2.510431 3.524340 3.479617 4.033068 2.703666 6 7 8 9 10 6 C 0.000000 7 C 1.406456 0.000000 8 C 2.427187 1.403356 0.000000 9 C 2.810276 2.431077 1.395057 0.000000 10 H 3.419865 3.894922 3.403990 2.160892 0.000000 11 H 2.165860 3.415462 3.873783 3.402206 2.476478 12 H 3.407914 2.160307 1.090300 2.154670 4.298626 13 H 3.896827 3.412674 2.156301 1.088396 2.493672 14 C 2.523533 1.498310 2.505684 3.780583 5.374501 15 C 1.490002 2.545228 3.811496 4.295547 4.633370 16 H 2.884820 2.148266 3.128855 4.269916 5.724549 17 H 3.452811 2.172025 2.620361 4.007684 5.886395 18 H 2.135992 3.245833 4.460680 4.815539 4.901273 19 H 2.146469 3.297238 4.425993 4.738805 4.756180 11 12 13 14 15 11 H 0.000000 12 H 4.953349 0.000000 13 H 4.302540 2.487717 0.000000 14 C 4.681682 2.724977 4.638196 0.000000 15 C 2.664870 4.684616 5.383228 3.004300 0.000000 16 H 4.923764 3.410570 5.105155 1.111257 3.193775 17 H 5.567185 2.367068 4.672050 1.115151 4.083307 18 H 2.776385 5.381154 5.874782 3.631048 1.112440 19 H 2.583811 5.314149 5.808934 3.892032 1.105731 16 17 18 19 16 H 0.000000 17 H 1.793622 0.000000 18 H 3.485828 4.742241 0.000000 19 H 4.234953 4.906881 1.777805 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 16 0 2.227917 -0.302033 -0.376166 2 8 0 1.589464 1.237818 -0.558337 3 8 0 2.939863 -0.354359 0.905477 4 6 0 -3.082967 -0.842742 0.050941 5 6 0 -1.832434 -1.458734 -0.002612 6 6 0 -0.653522 -0.690571 0.019596 7 6 0 -0.747503 0.712609 0.038902 8 6 0 -2.010723 1.321375 -0.016655 9 6 0 -3.173323 0.553312 0.051346 10 1 0 -3.988037 -1.448001 0.072437 11 1 0 -1.770823 -2.544869 -0.044969 12 1 0 -2.082414 2.396790 -0.181264 13 1 0 -4.142996 1.039992 0.137853 14 6 0 0.463649 1.554502 0.302074 15 6 0 0.641103 -1.414331 -0.122614 16 1 0 0.801679 1.414417 1.351361 17 1 0 0.246570 2.639687 0.164917 18 1 0 0.826163 -2.025542 0.788263 19 1 0 0.602901 -2.120126 -0.972930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3655544 0.6738893 0.5561609 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 339.5330457897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003166 -0.002359 0.005258 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679659356703E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 16 -0.021771320 -0.017219185 0.005550068 2 8 -0.018765023 0.001002761 0.004200971 3 8 -0.004855249 -0.003479783 -0.003475064 4 6 0.000453301 -0.000178491 0.000358112 5 6 -0.001590635 -0.000159168 0.000973541 6 6 0.006987524 -0.002723223 -0.011340226 7 6 0.000973772 -0.003788315 0.006373016 8 6 0.000804355 0.000593248 -0.003829235 9 6 -0.000245322 0.000357354 0.000893905 10 1 -0.000030990 0.000111163 0.000657726 11 1 0.000157096 0.000004596 0.000155823 12 1 -0.000623511 0.001519830 0.005230434 13 1 0.000000604 -0.000597074 -0.003169138 14 6 0.006530296 0.003417275 -0.002429572 15 6 0.019347038 0.017773281 0.004953009 16 1 0.000002496 0.001319224 0.001064507 17 1 0.007407009 -0.004545677 -0.003735609 18 1 0.002521892 0.002377913 -0.003360708 19 1 0.002696665 0.004214272 0.000928443 ------------------------------------------------------------------- Cartesian Forces: Max 0.021771320 RMS 0.006540791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116796240 RMS 0.024418621 Search for a saddle point. Step number 66 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 57 58 62 63 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 --- -0.04898 -0.00070 0.00956 0.01297 0.01839 Eigenvalues --- 0.02372 0.02698 0.02768 0.03129 0.03713 Eigenvalues --- 0.04168 0.04747 0.06112 0.08291 0.08567 Eigenvalues --- 0.08945 0.10937 0.11025 0.11108 0.11890 Eigenvalues --- 0.13616 0.14519 0.15215 0.15773 0.16830 Eigenvalues --- 0.17066 0.18068 0.20137 0.22115 0.25147 Eigenvalues --- 0.26567 0.27389 0.27646 0.27836 0.28184 Eigenvalues --- 0.28666 0.29143 0.29327 0.33998 0.36137 Eigenvalues --- 0.39093 0.45954 0.47986 0.51909 0.52462 Eigenvalues --- 0.53039 0.68002 0.89531 1.62941 6.98490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D36 D28 D12 1 0.38707 0.33986 0.26248 -0.25408 -0.23977 D13 D35 D26 D11 D10 1 0.23353 0.21526 -0.19346 -0.19246 -0.18661 RFO step: Lambda0=2.879079342D-04 Lambda=-1.58020948D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15023187 RMS(Int)= 0.03202120 Iteration 2 RMS(Cart)= 0.04176348 RMS(Int)= 0.00173646 Iteration 3 RMS(Cart)= 0.00151618 RMS(Int)= 0.00118252 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00118252 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118252 Iteration 1 RMS(Cart)= 0.00028879 RMS(Int)= 0.00005805 Iteration 2 RMS(Cart)= 0.00004477 RMS(Int)= 0.00006174 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00006292 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00006312 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16886 0.00823 0.00000 -0.01633 -0.01633 3.15252 R2 2.77231 -0.00556 0.00000 -0.00146 -0.00146 2.77084 R3 2.74372 -0.05126 0.00000 0.00000 0.00000 2.74372 R4 3.91483 0.01202 0.00000 -0.13902 -0.14127 3.77356 R5 2.63625 0.00710 0.00000 -0.00387 -0.00410 2.63215 R6 2.64368 0.01161 0.00000 0.00437 0.00371 2.64739 R7 2.05794 -0.00001 0.00000 0.00062 0.00062 2.05855 R8 2.65935 -0.00271 0.00000 0.00549 0.00590 2.66525 R9 2.05736 0.00003 0.00000 0.00070 0.00070 2.05805 R10 2.65782 -0.03080 0.00000 -0.00227 -0.00162 2.65620 R11 2.81570 0.01056 0.00000 -0.01592 -0.01592 2.79978 R12 2.65196 -0.00685 0.00000 0.00346 0.00369 2.65564 R13 2.83140 -0.03623 0.00000 -0.00072 -0.00072 2.83068 R14 2.63628 0.00414 0.00000 -0.00292 -0.00335 2.63293 R15 2.06037 -0.00009 0.00000 -0.00090 -0.00090 2.05946 R16 2.05677 -0.00009 0.00000 -0.00029 -0.00029 2.05648 R17 2.09997 0.00107 0.00000 -0.00319 -0.00319 2.09678 R18 2.10733 -0.00592 0.00000 -0.01731 -0.01538 2.09195 R19 2.10221 -0.00372 0.00000 0.00537 0.00537 2.10757 R20 2.08953 -0.00366 0.00000 0.00487 0.00487 2.09440 A1 1.88855 0.00563 0.00000 0.03014 0.03014 1.91868 A2 2.01655 -0.03235 0.00000 0.05200 0.05356 2.07011 A3 2.55039 -0.03828 0.00000 0.09350 0.09225 2.64264 A4 2.09271 0.00394 0.00000 0.00453 0.00401 2.09672 A5 2.09479 -0.00196 0.00000 -0.00173 -0.00148 2.09332 A6 2.09548 -0.00198 0.00000 -0.00281 -0.00255 2.09293 A7 2.10519 -0.01145 0.00000 0.00301 0.00355 2.10874 A8 2.08603 0.00592 0.00000 -0.00129 -0.00161 2.08442 A9 2.09182 0.00555 0.00000 -0.00147 -0.00179 2.09003 A10 2.08153 0.00128 0.00000 -0.00936 -0.01122 2.07032 A11 2.05018 0.04846 0.00000 0.01845 0.01431 2.06449 A12 2.14597 -0.04973 0.00000 0.00584 0.00171 2.14768 A13 2.08563 0.02561 0.00000 0.01337 0.01254 2.09817 A14 2.10480 -0.09780 0.00000 0.01057 0.00782 2.11262 A15 2.08384 0.07281 0.00000 -0.00888 -0.01166 2.07218 A16 2.10528 -0.01942 0.00000 -0.00330 -0.00339 2.10188 A17 2.08637 0.00980 0.00000 0.00631 0.00598 2.09235 A18 2.08933 0.00967 0.00000 -0.00039 -0.00074 2.08859 A19 2.08929 0.00022 0.00000 -0.00163 -0.00237 2.08692 A20 2.09877 -0.00030 0.00000 -0.00239 -0.00202 2.09676 A21 2.09457 0.00006 0.00000 0.00406 0.00442 2.09900 A22 1.98247 -0.11680 0.00000 -0.03364 -0.03391 1.94856 A23 1.87150 0.03069 0.00000 0.01319 0.01281 1.88432 A24 1.91868 0.00883 0.00000 0.04631 0.04578 1.96446 A25 1.94748 0.04127 0.00000 0.02554 0.02477 1.97225 A26 1.87342 -0.00102 0.00000 0.03867 0.03439 1.90780 A27 1.91057 0.00490 0.00000 -0.01211 -0.01212 1.89845 A28 1.93203 0.00385 0.00000 0.01338 0.01337 1.94541 A29 1.85950 -0.00019 0.00000 -0.03270 -0.03271 1.82679 D1 -1.25237 0.02990 0.00000 0.03943 0.04256 -1.20982 D2 -1.13044 -0.02051 0.00000 -0.02055 -0.02368 -1.15412 D3 -1.11815 0.05171 0.00000 0.03652 0.03558 -1.08256 D4 1.00520 0.01047 0.00000 0.08294 0.08040 1.08560 D5 0.06286 -0.00084 0.00000 -0.05153 -0.05141 0.01145 D6 -3.09684 0.00078 0.00000 -0.03496 -0.03479 -3.13163 D7 -3.09988 -0.00065 0.00000 -0.05254 -0.05257 3.13073 D8 0.02361 0.00096 0.00000 -0.03598 -0.03596 -0.01235 D9 0.01218 -0.00067 0.00000 0.04838 0.04827 0.06045 D10 -3.09375 0.00012 0.00000 0.04713 0.04694 -3.04681 D11 -3.10825 -0.00085 0.00000 0.04938 0.04942 -3.05883 D12 0.06900 -0.00006 0.00000 0.04813 0.04809 0.11709 D13 -0.04709 0.00113 0.00000 -0.00893 -0.00882 -0.05590 D14 -3.07953 0.00420 0.00000 -0.15691 -0.15671 3.04694 D15 3.11267 -0.00049 0.00000 -0.02555 -0.02549 3.08718 D16 0.08023 0.00258 0.00000 -0.17353 -0.17339 -0.09316 D17 -0.04288 -0.00100 0.00000 0.07185 0.07198 0.02910 D18 2.95476 0.01009 0.00000 0.19197 0.19306 -3.13537 D19 2.98326 0.00241 0.00000 0.22912 0.22814 -3.07179 D20 -0.30228 0.01350 0.00000 0.34923 0.34921 0.04693 D21 -1.20229 -0.00174 0.00000 -0.20434 -0.20375 -1.40604 D22 0.84241 0.00328 0.00000 -0.24370 -0.24311 0.59930 D23 2.05280 -0.00230 0.00000 -0.35724 -0.35783 1.69497 D24 -2.18568 0.00271 0.00000 -0.39660 -0.39719 -2.58287 D25 0.11843 -0.00116 0.00000 -0.07594 -0.07615 0.04229 D26 -2.95159 -0.00232 0.00000 -0.11830 -0.11866 -3.07025 D27 -2.88095 0.00204 0.00000 -0.19619 -0.19601 -3.07696 D28 0.33222 0.00088 0.00000 -0.23855 -0.23852 0.09370 D29 0.91471 -0.02243 0.00000 -0.20565 -0.20642 0.70829 D30 -1.18214 0.01050 0.00000 -0.23306 -0.23203 -1.41417 D31 3.02462 -0.02014 0.00000 -0.32774 -0.32719 2.69743 D32 -2.37069 -0.01519 0.00000 -0.08384 -0.08516 -2.45585 D33 1.81565 0.01774 0.00000 -0.11125 -0.11076 1.70488 D34 -0.26078 -0.01290 0.00000 -0.20593 -0.20592 -0.46670 D35 -0.10320 0.00312 0.00000 0.01615 0.01597 -0.08723 D36 3.00282 0.00232 0.00000 0.01727 0.01716 3.01998 D37 2.96670 0.00428 0.00000 0.05886 0.05866 3.02536 D38 -0.21046 0.00348 0.00000 0.05998 0.05985 -0.15061 Item Value Threshold Converged? Maximum Force 0.108628 0.000450 NO RMS Force 0.023807 0.000300 NO Maximum Displacement 0.708684 0.001800 NO RMS Displacement 0.184067 0.001200 NO Predicted change in Energy=-1.315158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.276410 -0.321322 -0.111970 2 8 0 1.614034 1.135063 -0.584450 3 8 0 2.947897 -0.168549 1.182520 4 6 0 -2.960514 -0.913714 -0.045469 5 6 0 -1.689860 -1.475276 0.055470 6 6 0 -0.544052 -0.658230 0.149049 7 6 0 -0.703075 0.736095 0.069811 8 6 0 -1.985405 1.295194 -0.064073 9 6 0 -3.114270 0.478563 -0.069043 10 1 0 -3.834849 -1.558322 -0.127203 11 1 0 -1.582893 -2.559056 0.063381 12 1 0 -2.097766 2.371628 -0.192044 13 1 0 -4.109540 0.918568 -0.058780 14 6 0 0.477393 1.654280 0.154816 15 6 0 0.766631 -1.310417 0.376725 16 1 0 0.802394 1.833966 1.200392 17 1 0 0.306768 2.625861 -0.347568 18 1 0 0.866972 -1.545125 1.462401 19 1 0 0.823226 -2.294697 -0.129574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668244 0.000000 3 O 1.466268 2.569198 0.000000 4 C 5.270742 5.041278 6.080506 0.000000 5 C 4.134119 4.259001 4.948391 1.392875 0.000000 6 C 2.852480 2.900217 3.674447 2.437704 1.410389 7 C 3.166782 2.440539 3.922512 2.798426 2.421593 8 C 4.558342 3.640384 5.294716 2.414634 2.788753 9 C 5.449870 4.801406 6.223748 1.400940 2.421143 10 H 6.235213 6.095386 7.046453 1.089340 2.154355 11 H 4.464574 4.928138 5.243573 2.148683 1.089075 12 H 5.137295 3.931988 5.813832 3.399896 3.876380 13 H 6.505421 5.751739 7.247763 2.162798 3.405641 14 C 2.685264 1.451914 3.237634 4.295802 3.808015 15 C 1.869910 2.760856 2.590577 3.771901 2.482888 16 H 2.922377 2.081559 2.934889 4.823006 4.298052 17 H 3.552589 1.996882 4.138293 4.826488 4.579114 18 H 2.441895 3.454144 2.510686 4.161971 2.919199 19 H 2.450768 3.549021 3.279684 4.028756 2.649772 6 7 8 9 10 6 C 0.000000 7 C 1.405599 0.000000 8 C 2.436962 1.405307 0.000000 9 C 2.818844 2.428881 1.393286 0.000000 10 H 3.422839 3.887309 3.401027 2.161370 0.000000 11 H 2.167873 3.410593 3.877307 3.404377 2.471659 12 H 3.422048 2.165340 1.089822 2.152233 4.297228 13 H 3.904124 3.413771 2.157272 1.088242 2.493014 14 C 2.528060 1.497930 2.498446 3.785824 5.384773 15 C 1.481579 2.538197 3.815392 4.296575 4.635625 16 H 3.021469 2.179442 3.108210 4.334609 5.896961 17 H 3.428670 2.182935 2.665540 4.048699 5.891429 18 H 2.121901 3.099729 4.305066 4.721327 4.963279 19 H 2.150606 3.399272 4.558511 4.816483 4.715922 11 12 13 14 15 11 H 0.000000 12 H 4.964069 0.000000 13 H 4.300318 2.485232 0.000000 14 C 4.690985 2.695615 4.650467 0.000000 15 C 2.679095 4.699545 5.379134 2.987028 0.000000 16 H 5.126503 3.261730 5.152723 1.109568 3.250669 17 H 5.533811 2.422933 4.743630 1.107011 4.028692 18 H 2.997858 5.183417 5.757555 3.478181 1.115280 19 H 2.428276 5.505514 5.887466 3.974280 1.108309 16 17 18 19 16 H 0.000000 17 H 1.808016 0.000000 18 H 3.389849 4.581151 0.000000 19 H 4.337638 4.952388 1.760158 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 16 0 2.191612 -0.319363 -0.386037 2 8 0 1.518228 1.184283 -0.648030 3 8 0 2.944170 -0.317664 0.872373 4 6 0 -3.037591 -0.891411 -0.056012 5 6 0 -1.769794 -1.466634 -0.099728 6 6 0 -0.610874 -0.670772 0.012993 7 6 0 -0.758153 0.724247 0.102094 8 6 0 -2.039684 1.300818 0.113602 9 6 0 -3.176170 0.495228 0.087720 10 1 0 -3.922823 -1.518545 -0.154657 11 1 0 -1.675266 -2.544782 -0.221160 12 1 0 -2.147158 2.385326 0.115496 13 1 0 -4.163637 0.935789 0.210552 14 6 0 0.436010 1.621408 0.215556 15 6 0 0.703702 -1.350609 0.082171 16 1 0 0.827590 1.679702 1.252092 17 1 0 0.245837 2.644527 -0.161980 18 1 0 0.868709 -1.707544 1.125828 19 1 0 0.717099 -2.271277 -0.534708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766798 0.6847537 0.5649665 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 340.6913243798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.011697 -0.001234 -0.006868 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767304752410E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-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 16 -0.010674426 -0.007185297 0.004884074 2 8 -0.011088502 0.001888387 0.004286455 3 8 0.002464550 0.001052784 -0.000541316 4 6 -0.000193009 0.000093863 -0.000950966 5 6 0.000438204 -0.000628604 -0.001515591 6 6 -0.002710457 0.001183234 -0.000847867 7 6 0.001556100 -0.000289794 0.000758211 8 6 0.000775200 -0.000452346 -0.001476267 9 6 -0.000154353 -0.000519024 0.001671560 10 1 -0.000156244 0.000108420 0.001606093 11 1 0.000174004 0.000143912 0.000668440 12 1 0.000042375 0.000203131 0.002666177 13 1 0.000015061 -0.000051205 -0.003146302 14 6 0.011129923 -0.001827364 -0.004541314 15 6 0.006894920 0.002295590 -0.002063966 16 1 -0.001078195 -0.000329144 -0.000362090 17 1 -0.000100767 0.000922761 -0.000110745 18 1 0.001038344 0.000794290 -0.000579332 19 1 0.001627271 0.002596405 -0.000405254 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129923 RMS 0.003253062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040378071 RMS 0.007976348 Search for a saddle point. Step number 67 out of a maximum of 97 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 --- -0.04934 0.00449 0.01216 0.01506 0.01839 Eigenvalues --- 0.02379 0.02701 0.02771 0.03139 0.03728 Eigenvalues --- 0.04406 0.04767 0.06163 0.08314 0.08628 Eigenvalues --- 0.08928 0.10947 0.11035 0.11110 0.11834 Eigenvalues --- 0.13459 0.14485 0.15313 0.15812 0.16833 Eigenvalues --- 0.17198 0.17943 0.20257 0.22125 0.25263 Eigenvalues --- 0.26682 0.27420 0.27681 0.27875 0.28177 Eigenvalues --- 0.28642 0.29143 0.29385 0.33716 0.35943 Eigenvalues --- 0.38769 0.45981 0.47890 0.51899 0.52512 Eigenvalues --- 0.53043 0.68028 0.90633 1.65259 7.07608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D28 D36 D12 1 0.38991 0.34238 -0.26949 0.26077 -0.23608 D13 D35 D26 D11 D10 1 0.23102 0.21324 -0.19950 -0.18864 -0.18253 RFO step: Lambda0=3.019064570D-04 Lambda=-1.71221216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04157553 RMS(Int)= 0.00109132 Iteration 2 RMS(Cart)= 0.00115339 RMS(Int)= 0.00010017 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00010017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010017 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15252 0.00332 0.00000 0.01283 0.01283 3.16535 R2 2.77084 0.00076 0.00000 0.00144 0.00144 2.77228 R3 2.74372 -0.02493 0.00000 0.00000 0.00000 2.74372 R4 3.77356 0.00556 0.00000 -0.00438 -0.00442 3.76914 R5 2.63215 0.00227 0.00000 0.00136 0.00134 2.63349 R6 2.64739 0.00321 0.00000 -0.00043 -0.00048 2.64692 R7 2.05855 -0.00006 0.00000 -0.00007 -0.00007 2.05848 R8 2.66525 -0.00128 0.00000 -0.00118 -0.00115 2.66410 R9 2.05805 -0.00012 0.00000 -0.00084 -0.00084 2.05722 R10 2.65620 -0.00922 0.00000 -0.00087 -0.00082 2.65538 R11 2.79978 0.00549 0.00000 0.00726 0.00726 2.80704 R12 2.65564 -0.00285 0.00000 -0.00124 -0.00121 2.65443 R13 2.83068 -0.01052 0.00000 0.00534 0.00534 2.83602 R14 2.63293 0.00179 0.00000 0.00229 0.00226 2.63519 R15 2.05946 -0.00012 0.00000 -0.00100 -0.00100 2.05846 R16 2.05648 -0.00006 0.00000 0.00002 0.00002 2.05650 R17 2.09678 -0.00071 0.00000 -0.00084 -0.00084 2.09594 R18 2.09195 -0.00003 0.00000 -0.00515 -0.00509 2.08686 R19 2.10757 -0.00064 0.00000 0.00086 0.00086 2.10843 R20 2.09440 -0.00204 0.00000 0.00259 0.00259 2.09699 A1 1.91868 -0.00104 0.00000 -0.01525 -0.01525 1.90343 A2 2.07011 -0.01158 0.00000 0.01739 0.01757 2.08768 A3 2.64264 -0.01472 0.00000 0.01798 0.01781 2.66046 A4 2.09672 0.00078 0.00000 0.00028 0.00021 2.09693 A5 2.09332 -0.00030 0.00000 0.00014 0.00017 2.09349 A6 2.09293 -0.00048 0.00000 -0.00052 -0.00049 2.09244 A7 2.10874 -0.00375 0.00000 -0.00388 -0.00388 2.10486 A8 2.08442 0.00212 0.00000 0.00209 0.00209 2.08651 A9 2.09003 0.00162 0.00000 0.00178 0.00178 2.09180 A10 2.07032 0.00147 0.00000 0.00359 0.00336 2.07368 A11 2.06449 0.01412 0.00000 0.00017 -0.00019 2.06431 A12 2.14768 -0.01552 0.00000 -0.00215 -0.00250 2.14518 A13 2.09817 0.00669 0.00000 -0.00027 -0.00024 2.09792 A14 2.11262 -0.02935 0.00000 0.00361 0.00350 2.11612 A15 2.07218 0.02271 0.00000 -0.00374 -0.00385 2.06834 A16 2.10188 -0.00538 0.00000 -0.00296 -0.00297 2.09891 A17 2.09235 0.00246 0.00000 0.00074 0.00072 2.09307 A18 2.08859 0.00293 0.00000 0.00196 0.00194 2.09054 A19 2.08692 0.00026 0.00000 0.00188 0.00180 2.08872 A20 2.09676 -0.00014 0.00000 -0.00073 -0.00069 2.09606 A21 2.09900 -0.00011 0.00000 -0.00112 -0.00109 2.09791 A22 1.94856 -0.04038 0.00000 -0.01205 -0.01205 1.93652 A23 1.88432 0.01015 0.00000 0.01346 0.01321 1.89752 A24 1.96446 0.00567 0.00000 -0.02304 -0.02303 1.94143 A25 1.97225 0.01122 0.00000 0.01446 0.01472 1.98697 A26 1.90780 -0.00342 0.00000 0.01055 0.01044 1.91824 A27 1.89845 0.00170 0.00000 0.00288 0.00288 1.90133 A28 1.94541 0.00237 0.00000 -0.01576 -0.01576 1.92964 A29 1.82679 0.00036 0.00000 0.00180 0.00179 1.82858 D1 -1.20982 -0.00040 0.00000 -0.02555 -0.02525 -1.23507 D2 -1.15412 -0.00637 0.00000 -0.05615 -0.05645 -1.21057 D3 -1.08256 0.00802 0.00000 0.03950 0.03939 -1.04318 D4 1.08560 -0.00445 0.00000 0.01185 0.01161 1.09721 D5 0.01145 0.00025 0.00000 0.02665 0.02665 0.03810 D6 -3.13163 0.00066 0.00000 0.02329 0.02330 -3.10833 D7 3.13073 0.00015 0.00000 0.02158 0.02157 -3.13089 D8 -0.01235 0.00056 0.00000 0.01822 0.01821 0.00586 D9 0.06045 -0.00097 0.00000 -0.00798 -0.00800 0.05245 D10 -3.04681 -0.00139 0.00000 -0.00887 -0.00889 -3.05570 D11 -3.05883 -0.00088 0.00000 -0.00292 -0.00293 -3.06176 D12 0.11709 -0.00130 0.00000 -0.00381 -0.00382 0.11327 D13 -0.05590 0.00087 0.00000 -0.02543 -0.02546 -0.08137 D14 3.04694 0.00235 0.00000 0.01941 0.01946 3.06640 D15 3.08718 0.00045 0.00000 -0.02206 -0.02210 3.06508 D16 -0.09316 0.00193 0.00000 0.02278 0.02282 -0.07034 D17 0.02910 -0.00121 0.00000 0.00594 0.00596 0.03506 D18 -3.13537 0.00108 0.00000 -0.01505 -0.01508 3.13274 D19 -3.07179 -0.00348 0.00000 -0.04124 -0.04122 -3.11300 D20 0.04693 -0.00120 0.00000 -0.06223 -0.06226 -0.01533 D21 -1.40604 -0.00190 0.00000 0.06745 0.06749 -1.33856 D22 0.59930 0.00087 0.00000 0.06255 0.06260 0.66190 D23 1.69497 0.00009 0.00000 0.11455 0.11451 1.80948 D24 -2.58287 0.00286 0.00000 0.10966 0.10962 -2.47325 D25 0.04229 0.00053 0.00000 0.01233 0.01235 0.05463 D26 -3.07025 -0.00004 0.00000 0.02267 0.02268 -3.04757 D27 -3.07696 -0.00103 0.00000 0.03275 0.03272 -3.04423 D28 0.09370 -0.00160 0.00000 0.04309 0.04306 0.13675 D29 0.70829 -0.00969 0.00000 -0.00712 -0.00702 0.70126 D30 -1.41417 0.00257 0.00000 0.00081 0.00069 -1.41348 D31 2.69743 -0.00627 0.00000 -0.00646 -0.00643 2.69100 D32 -2.45585 -0.00763 0.00000 -0.02776 -0.02767 -2.48352 D33 1.70488 0.00463 0.00000 -0.01983 -0.01996 1.68492 D34 -0.46670 -0.00422 0.00000 -0.02711 -0.02708 -0.49378 D35 -0.08723 0.00075 0.00000 -0.01138 -0.01140 -0.09864 D36 3.01998 0.00117 0.00000 -0.01049 -0.01051 3.00948 D37 3.02536 0.00131 0.00000 -0.02172 -0.02174 3.00362 D38 -0.15061 0.00173 0.00000 -0.02083 -0.02084 -0.17145 Item Value Threshold Converged? Maximum Force 0.036576 0.000450 NO RMS Force 0.007470 0.000300 NO Maximum Displacement 0.182786 0.001800 NO RMS Displacement 0.041778 0.001200 NO Predicted change in Energy=-7.563095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.255378 -0.350125 -0.076985 2 8 0 1.622637 1.128154 -0.546099 3 8 0 2.917761 -0.196875 1.222989 4 6 0 -2.956400 -0.913332 -0.013751 5 6 0 -1.683094 -1.472373 0.077038 6 6 0 -0.542274 -0.648725 0.164270 7 6 0 -0.702288 0.743279 0.058400 8 6 0 -1.984368 1.298018 -0.088628 9 6 0 -3.111843 0.477752 -0.065216 10 1 0 -3.831322 -1.559754 -0.070587 11 1 0 -1.571516 -2.555243 0.084994 12 1 0 -2.097262 2.368075 -0.258298 13 1 0 -4.107772 0.916298 -0.055324 14 6 0 0.473033 1.671504 0.154785 15 6 0 0.780416 -1.296722 0.356817 16 1 0 0.754543 1.854817 1.211809 17 1 0 0.326260 2.633380 -0.367492 18 1 0 0.876214 -1.614747 1.421967 19 1 0 0.841398 -2.238868 -0.226300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.675033 0.000000 3 O 1.467028 2.561781 0.000000 4 C 5.242502 5.041689 6.045544 0.000000 5 C 4.098136 4.251928 4.909987 1.393584 0.000000 6 C 2.823866 2.889422 3.646491 2.435100 1.409779 7 C 3.156208 2.432863 3.917258 2.798318 2.423105 8 C 4.548841 3.639865 5.290171 2.416717 2.791643 9 C 5.430706 4.803079 6.202477 1.400688 2.421682 10 H 6.205736 6.098904 7.005777 1.089303 2.155067 11 H 4.419717 4.916127 5.197167 2.150238 1.088633 12 H 5.134876 3.931651 5.824400 3.400816 3.877244 13 H 6.487987 5.755287 7.227127 2.162159 3.406219 14 C 2.705079 1.451914 3.257084 4.297766 3.812989 15 C 1.805476 2.721142 2.555027 3.774665 2.485560 16 H 2.962307 2.090901 2.981456 4.789127 4.277846 17 H 3.564715 1.994543 4.154017 4.845632 4.592637 18 H 2.397544 3.457446 2.493565 4.152373 2.894679 19 H 2.364103 3.471231 3.252916 4.028088 2.655671 6 7 8 9 10 6 C 0.000000 7 C 1.405165 0.000000 8 C 2.435857 1.404664 0.000000 9 C 2.815013 2.427291 1.394483 0.000000 10 H 3.420961 3.887345 3.402708 2.160812 0.000000 11 H 2.168049 3.411233 3.879202 3.405030 2.474253 12 H 3.420180 2.164766 1.089291 2.154060 4.297678 13 H 3.900038 3.411773 2.157699 1.088254 2.491483 14 C 2.532667 1.500757 2.497511 3.784809 5.386956 15 C 1.485423 2.539501 3.817738 4.298435 4.638964 16 H 3.007789 2.165231 3.082660 4.298376 5.859522 17 H 3.436471 2.193577 2.683274 4.069232 5.912361 18 H 2.127700 3.148217 4.353048 4.742875 4.938790 19 H 2.143746 3.370048 4.529180 4.799384 4.724379 11 12 13 14 15 11 H 0.000000 12 H 4.963196 0.000000 13 H 4.301613 2.488173 0.000000 14 C 4.695790 2.694859 4.647393 0.000000 15 C 2.681296 4.700014 5.381607 2.990930 0.000000 16 H 5.111643 3.249221 5.111610 1.109122 3.265560 17 H 5.543294 2.440444 4.765130 1.104320 4.022012 18 H 2.943368 5.246687 5.781756 3.545102 1.115733 19 H 2.453396 5.464492 5.871847 3.946128 1.109678 16 17 18 19 16 H 0.000000 17 H 1.812119 0.000000 18 H 3.478052 4.642327 0.000000 19 H 4.339812 4.901439 1.762817 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 16 0 2.176623 -0.327135 -0.376234 2 8 0 1.520525 1.193936 -0.624461 3 8 0 2.925420 -0.325804 0.885302 4 6 0 -3.021661 -0.911689 -0.029888 5 6 0 -1.747674 -1.473174 -0.091275 6 6 0 -0.599859 -0.661638 0.015519 7 6 0 -0.760320 0.732591 0.085278 8 6 0 -2.046854 1.296398 0.091027 9 6 0 -3.173915 0.475234 0.093358 10 1 0 -3.901340 -1.549905 -0.103555 11 1 0 -1.640712 -2.549056 -0.218390 12 1 0 -2.166037 2.378599 0.056501 13 1 0 -4.164943 0.906153 0.221681 14 6 0 0.423005 1.647016 0.211136 15 6 0 0.729825 -1.323276 0.041161 16 1 0 0.775625 1.705514 1.261083 17 1 0 0.245872 2.663205 -0.183205 18 1 0 0.895432 -1.764216 1.052599 19 1 0 0.747286 -2.189968 -0.651605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3708938 0.6905661 0.5678543 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 341.1047114757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000786 0.000373 -0.001948 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763126315577E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 16 0.004723761 0.008980313 0.000514863 2 8 -0.010367235 0.003599125 0.003689278 3 8 0.003871945 0.001029486 0.000685536 4 6 0.000004116 0.000107937 -0.001270727 5 6 0.000303020 0.000185161 -0.000054428 6 6 -0.001508856 0.001242581 -0.003647111 7 6 0.000874746 0.001761663 0.002112877 8 6 -0.000069871 -0.001714750 -0.001883459 9 6 0.000095203 -0.000044227 0.001700525 10 1 -0.000090139 0.000079176 0.001410088 11 1 0.000081102 0.000060044 0.001033130 12 1 -0.000135945 0.000540066 0.003267423 13 1 -0.000050068 -0.000073084 -0.003230208 14 6 0.011674056 -0.007885420 -0.004507584 15 6 -0.007670272 -0.008161688 0.000037108 16 1 0.000641783 0.000424851 -0.000751745 17 1 -0.000803361 0.001235583 -0.000331863 18 1 -0.000481689 0.000133749 0.001065441 19 1 -0.001092295 -0.001500567 0.000160855 ------------------------------------------------------------------- Cartesian Forces: Max 0.011674056 RMS 0.003421885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037370724 RMS 0.008536072 Search for a saddle point. Step number 68 out of a maximum of 97 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 --- -0.04919 -0.01516 0.01219 0.01514 0.01757 Eigenvalues --- 0.02380 0.02700 0.02771 0.03143 0.03641 Eigenvalues --- 0.04456 0.04753 0.06292 0.08208 0.08792 Eigenvalues --- 0.08935 0.10945 0.11034 0.11116 0.12045 Eigenvalues --- 0.13438 0.14555 0.15313 0.15857 0.16794 Eigenvalues --- 0.17161 0.18386 0.20257 0.22110 0.25224 Eigenvalues --- 0.26659 0.27417 0.27672 0.27871 0.28177 Eigenvalues --- 0.28636 0.29143 0.29373 0.33751 0.35887 Eigenvalues --- 0.38802 0.45979 0.47783 0.51892 0.52504 Eigenvalues --- 0.53031 0.68030 0.90922 1.68209 7.15901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D24 D37 D2 D12 1 0.31016 0.28023 0.26039 -0.25936 -0.25106 D22 D36 D23 D10 D11 1 0.23410 0.22642 0.21402 -0.20209 -0.20141 RFO step: Lambda0=1.243226328D-03 Lambda=-1.52708175D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12376734 RMS(Int)= 0.02547745 Iteration 2 RMS(Cart)= 0.03383887 RMS(Int)= 0.00172620 Iteration 3 RMS(Cart)= 0.00165897 RMS(Int)= 0.00050799 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00050799 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050799 Iteration 1 RMS(Cart)= 0.00008228 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001805 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16535 -0.00525 0.00000 -0.01333 -0.01333 3.15202 R2 2.77228 0.00246 0.00000 0.00262 0.00262 2.77491 R3 2.74372 0.00049 0.00000 0.00000 0.00000 2.74372 R4 3.76914 -0.00892 0.00000 -0.01644 -0.01706 3.75207 R5 2.63349 -0.00283 0.00000 0.00059 0.00030 2.63379 R6 2.64692 -0.00456 0.00000 -0.00132 -0.00153 2.64538 R7 2.05848 -0.00005 0.00000 -0.00017 -0.00017 2.05831 R8 2.66410 0.00096 0.00000 -0.00034 -0.00042 2.66367 R9 2.05722 -0.00004 0.00000 0.00094 0.00094 2.05816 R10 2.65538 0.01106 0.00000 0.00709 0.00731 2.66268 R11 2.80704 -0.00391 0.00000 -0.00733 -0.00733 2.79971 R12 2.65443 0.00262 0.00000 -0.00445 -0.00416 2.65027 R13 2.83602 0.01215 0.00000 0.00108 0.00108 2.83710 R14 2.63519 -0.00158 0.00000 0.00083 0.00091 2.63610 R15 2.05846 0.00004 0.00000 0.00071 0.00071 2.05917 R16 2.05650 -0.00001 0.00000 -0.00011 -0.00011 2.05639 R17 2.09594 -0.00048 0.00000 -0.00846 -0.00846 2.08747 R18 2.08686 0.00516 0.00000 -0.00146 -0.00095 2.08591 R19 2.10843 0.00094 0.00000 0.00961 0.00961 2.11804 R20 2.09699 0.00113 0.00000 -0.01310 -0.01310 2.08389 A1 1.90343 -0.00017 0.00000 -0.00014 -0.00014 1.90330 A2 2.08768 0.00850 0.00000 0.00738 0.00790 2.09558 A3 2.66046 0.01244 0.00000 0.00998 0.00930 2.66976 A4 2.09693 -0.00160 0.00000 -0.00063 -0.00154 2.09539 A5 2.09349 0.00082 0.00000 0.00010 0.00055 2.09404 A6 2.09244 0.00080 0.00000 0.00060 0.00105 2.09349 A7 2.10486 0.00447 0.00000 0.00675 0.00583 2.11070 A8 2.08651 -0.00207 0.00000 -0.00220 -0.00198 2.08453 A9 2.09180 -0.00240 0.00000 -0.00441 -0.00420 2.08760 A10 2.07368 -0.00024 0.00000 -0.00270 -0.00435 2.06933 A11 2.06431 -0.01862 0.00000 0.00598 0.00463 2.06894 A12 2.14518 0.01887 0.00000 -0.00273 -0.00399 2.14119 A13 2.09792 -0.01000 0.00000 0.00072 0.00021 2.09813 A14 2.11612 0.03737 0.00000 -0.02479 -0.02547 2.09064 A15 2.06834 -0.02735 0.00000 0.02656 0.02583 2.09417 A16 2.09891 0.00764 0.00000 0.00505 0.00442 2.10333 A17 2.09307 -0.00390 0.00000 -0.00140 -0.00202 2.09105 A18 2.09054 -0.00373 0.00000 -0.00141 -0.00202 2.08852 A19 2.08872 -0.00015 0.00000 0.00032 -0.00021 2.08851 A20 2.09606 0.00009 0.00000 -0.00040 -0.00013 2.09594 A21 2.09791 0.00007 0.00000 0.00019 0.00045 2.09836 A22 1.93652 0.03499 0.00000 -0.06383 -0.06395 1.87257 A23 1.89752 -0.01170 0.00000 0.02556 0.02646 1.92398 A24 1.94143 0.00097 0.00000 0.05307 0.05323 1.99466 A25 1.98697 -0.01559 0.00000 0.00184 0.00042 1.98739 A26 1.91824 -0.00057 0.00000 -0.01166 -0.01182 1.90642 A27 1.90133 -0.00135 0.00000 -0.01695 -0.01687 1.88446 A28 1.92964 -0.00145 0.00000 0.05145 0.05152 1.98117 A29 1.82858 0.00023 0.00000 -0.01213 -0.01197 1.81661 D1 -1.23507 -0.01380 0.00000 0.01913 0.01827 -1.21679 D2 -1.21057 0.00533 0.00000 0.08264 0.08350 -1.12707 D3 -1.04318 -0.02229 0.00000 -0.08792 -0.08706 -1.13023 D4 1.09721 -0.00627 0.00000 -0.04568 -0.04547 1.05174 D5 0.03810 -0.00050 0.00000 -0.07921 -0.07924 -0.04114 D6 -3.10833 -0.00087 0.00000 -0.04552 -0.04568 3.12917 D7 -3.13089 0.00009 0.00000 -0.07622 -0.07623 3.07607 D8 0.00586 -0.00028 0.00000 -0.04253 -0.04267 -0.03681 D9 0.05245 -0.00046 0.00000 -0.00499 -0.00499 0.04746 D10 -3.05570 -0.00107 0.00000 -0.00885 -0.00896 -3.06466 D11 -3.06176 -0.00105 0.00000 -0.00797 -0.00799 -3.06975 D12 0.11327 -0.00166 0.00000 -0.01183 -0.01196 0.10131 D13 -0.08137 0.00076 0.00000 0.10471 0.10449 0.02312 D14 3.06640 -0.00082 0.00000 0.00851 0.00807 3.07447 D15 3.06508 0.00113 0.00000 0.07091 0.07087 3.13595 D16 -0.07034 -0.00045 0.00000 -0.02529 -0.02556 -0.09589 D17 0.03506 -0.00026 0.00000 -0.04725 -0.04700 -0.01194 D18 3.13274 -0.00053 0.00000 0.02113 0.02042 -3.13003 D19 -3.11300 0.00126 0.00000 0.05370 0.05368 -3.05933 D20 -0.01533 0.00098 0.00000 0.12208 0.12110 0.10577 D21 -1.33856 0.00071 0.00000 -0.26013 -0.25995 -1.59851 D22 0.66190 -0.00057 0.00000 -0.25609 -0.25604 0.40586 D23 1.80948 -0.00086 0.00000 -0.36053 -0.36058 1.44890 D24 -2.47325 -0.00214 0.00000 -0.35649 -0.35667 -2.82992 D25 0.05463 -0.00069 0.00000 -0.03569 -0.03560 0.01903 D26 -3.04757 -0.00100 0.00000 -0.10134 -0.10108 3.13454 D27 -3.04423 -0.00202 0.00000 -0.10096 -0.10188 3.13708 D28 0.13675 -0.00234 0.00000 -0.16660 -0.16736 -0.03061 D29 0.70126 0.00376 0.00000 0.04691 0.04640 0.74766 D30 -1.41348 -0.00602 0.00000 0.02196 0.02242 -1.39106 D31 2.69100 0.00613 0.00000 -0.00673 -0.00667 2.68433 D32 -2.48352 0.00388 0.00000 0.11355 0.11304 -2.37048 D33 1.68492 -0.00590 0.00000 0.08860 0.08906 1.77399 D34 -0.49378 0.00625 0.00000 0.05991 0.05997 -0.43381 D35 -0.09864 0.00074 0.00000 0.06219 0.06204 -0.03660 D36 3.00948 0.00136 0.00000 0.06604 0.06600 3.07548 D37 3.00362 0.00105 0.00000 0.12774 0.12742 3.13104 D38 -0.17145 0.00166 0.00000 0.13159 0.13139 -0.04006 Item Value Threshold Converged? Maximum Force 0.037371 0.000450 NO RMS Force 0.008585 0.000300 NO Maximum Displacement 0.641075 0.001800 NO RMS Displacement 0.146103 0.001200 NO Predicted change in Energy=-5.608157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181178 -0.392626 -0.254958 2 8 0 1.515364 1.090199 -0.629214 3 8 0 2.996074 -0.259401 0.959309 4 6 0 -2.949897 -0.920661 -0.111135 5 6 0 -1.679693 -1.470203 0.053491 6 6 0 -0.541382 -0.645485 0.158061 7 6 0 -0.716347 0.752153 0.121088 8 6 0 -1.998715 1.299100 -0.031499 9 6 0 -3.116050 0.469246 -0.125473 10 1 0 -3.811004 -1.572703 -0.251541 11 1 0 -1.563590 -2.552919 0.074783 12 1 0 -2.127174 2.380962 -0.052611 13 1 0 -4.114285 0.898794 -0.181870 14 6 0 0.478646 1.656101 0.215195 15 6 0 0.771506 -1.280745 0.418336 16 1 0 0.859023 1.800909 1.242123 17 1 0 0.332002 2.641312 -0.260480 18 1 0 0.927592 -1.310107 1.527843 19 1 0 0.816253 -2.339415 0.112942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.667977 0.000000 3 O 1.468417 2.556820 0.000000 4 C 5.160178 4.924481 6.077637 0.000000 5 C 4.020278 4.150920 4.914198 1.393742 0.000000 6 C 2.765295 2.804034 3.647554 2.439084 1.409556 7 C 3.138086 2.378605 3.938010 2.800175 2.423112 8 C 4.514796 3.570666 5.325274 2.416284 2.788914 9 C 5.368446 4.699928 6.250258 1.399877 2.420044 10 H 6.107278 5.966899 7.037559 1.089211 2.155467 11 H 4.335768 4.821606 5.180072 2.149576 1.089131 12 H 5.127926 3.907252 5.851766 3.403089 3.878527 13 H 6.426972 5.650637 7.293895 2.161301 3.405112 14 C 2.704985 1.451914 3.249661 4.301290 3.802414 15 C 1.797013 2.696676 2.506890 3.776087 2.485434 16 H 2.966638 2.106607 2.981920 4.872999 4.307912 17 H 3.553064 1.985512 4.123020 4.845701 4.588034 18 H 2.364663 3.280220 2.388688 4.227627 2.999547 19 H 2.405901 3.577961 3.129603 4.030751 2.643635 6 7 8 9 10 6 C 0.000000 7 C 1.409032 0.000000 8 C 2.437450 1.402463 0.000000 9 C 2.819917 2.428868 1.394964 0.000000 10 H 3.423147 3.888536 3.402949 2.160651 0.000000 11 H 2.165676 3.412253 3.877974 3.403486 2.473496 12 H 3.423229 2.161856 1.089666 2.153564 4.301898 13 H 3.907171 3.414567 2.158354 1.088194 2.491011 14 C 2.518138 1.501328 2.515080 3.800857 5.389259 15 C 1.481544 2.536678 3.812096 4.297823 4.640407 16 H 3.020127 2.199636 3.168690 4.409631 5.951592 17 H 3.426516 2.193981 2.699298 4.077396 5.909527 18 H 2.115635 2.989049 4.219335 4.717053 5.068477 19 H 2.171315 3.450612 4.602576 4.838225 4.704488 11 12 13 14 15 11 H 0.000000 12 H 4.967599 0.000000 13 H 4.299563 2.482366 0.000000 14 C 4.680416 2.717984 4.671850 0.000000 15 C 2.681256 4.693850 5.383456 2.958394 0.000000 16 H 5.117379 3.306080 5.251225 1.104643 3.191062 17 H 5.539469 2.481640 4.776193 1.103817 4.004558 18 H 3.140375 5.045138 5.763930 3.274597 1.120818 19 H 2.389706 5.565350 5.906193 4.011058 1.102747 16 17 18 19 16 H 0.000000 17 H 1.800511 0.000000 18 H 3.124862 4.377961 0.000000 19 H 4.291756 5.018126 1.753231 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 16 0 2.124466 -0.331828 -0.440516 2 8 0 1.430367 1.170183 -0.651078 3 8 0 2.993222 -0.296741 0.742819 4 6 0 -2.990208 -0.932099 -0.113079 5 6 0 -1.709444 -1.478753 -0.055378 6 6 0 -0.574134 -0.652904 0.070681 7 6 0 -0.761738 0.740325 0.166025 8 6 0 -2.054080 1.283183 0.120621 9 6 0 -3.167908 0.451534 0.003704 10 1 0 -3.851639 -1.579462 -0.271939 11 1 0 -1.583867 -2.557636 -0.135677 12 1 0 -2.191984 2.361052 0.201579 13 1 0 -4.171070 0.872367 0.030766 14 6 0 0.429080 1.646693 0.286162 15 6 0 0.754346 -1.292880 0.214011 16 1 0 0.855088 1.704668 1.303704 17 1 0 0.252888 2.668281 -0.092951 18 1 0 0.961489 -1.418378 1.308348 19 1 0 0.793439 -2.319778 -0.185993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3983888 0.6988683 0.5752461 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 342.0178332854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006715 -0.003571 -0.003928 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760976927241E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 16 0.009342416 0.005789577 -0.003615850 2 8 -0.003861584 0.006895941 0.004235806 3 8 0.007507298 0.002229805 0.000401086 4 6 0.000102727 0.000383900 -0.001289381 5 6 0.001668659 -0.000760158 -0.005128077 6 6 -0.009266341 -0.001416211 0.003439256 7 6 0.001385658 -0.000020513 0.001182495 8 6 -0.000200966 0.000150274 0.002374142 9 6 0.000245785 -0.000063715 0.001382344 10 1 -0.000289524 -0.000031165 0.002142917 11 1 -0.000048058 0.000077102 0.000613139 12 1 0.000228966 0.000033311 -0.000468277 13 1 0.000157819 0.000121791 -0.002107028 14 6 0.007445725 -0.007619556 -0.010031004 15 6 -0.010100798 -0.002660051 0.007183056 16 1 0.000072140 -0.002193687 -0.000356537 17 1 -0.001938181 0.002547332 0.000251599 18 1 -0.001581956 -0.002590741 0.001933839 19 1 -0.000869786 -0.000873237 -0.002143523 ------------------------------------------------------------------- Cartesian Forces: Max 0.010100798 RMS 0.003831764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058399508 RMS 0.012608655 Search for a saddle point. Step number 69 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 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 --- -0.04909 -0.00063 0.01222 0.01610 0.01902 Eigenvalues --- 0.02384 0.02709 0.02773 0.03147 0.03636 Eigenvalues --- 0.04484 0.04886 0.06329 0.08228 0.08872 Eigenvalues --- 0.08960 0.10950 0.11036 0.11115 0.12034 Eigenvalues --- 0.13322 0.14618 0.15419 0.15819 0.16770 Eigenvalues --- 0.17222 0.18378 0.20148 0.22152 0.25422 Eigenvalues --- 0.26778 0.27437 0.27683 0.27933 0.28140 Eigenvalues --- 0.28640 0.29147 0.29490 0.33837 0.35785 Eigenvalues --- 0.38656 0.45989 0.47848 0.51919 0.52518 Eigenvalues --- 0.53077 0.68034 0.90540 1.67995 7.15133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D12 D2 D36 1 0.34114 0.28832 -0.25715 -0.24222 0.24191 D24 D10 D14 D11 D35 1 0.22207 -0.20849 0.20603 -0.20445 0.18909 RFO step: Lambda0=5.876705076D-04 Lambda=-8.47403278D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19127641 RMS(Int)= 0.03175951 Iteration 2 RMS(Cart)= 0.04972939 RMS(Int)= 0.00291545 Iteration 3 RMS(Cart)= 0.00176098 RMS(Int)= 0.00249925 Iteration 4 RMS(Cart)= 0.00002661 RMS(Int)= 0.00249923 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00249923 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15202 -0.00112 0.00000 0.02893 0.02893 3.18095 R2 2.77491 0.00470 0.00000 -0.00341 -0.00341 2.77149 R3 2.74372 0.01694 0.00000 0.00000 0.00000 2.74372 R4 3.75207 -0.01210 0.00000 0.00696 0.00419 3.75627 R5 2.63379 -0.00342 0.00000 0.00378 0.00387 2.63766 R6 2.64538 -0.00478 0.00000 0.00098 0.00092 2.64630 R7 2.05831 -0.00003 0.00000 -0.00026 -0.00026 2.05805 R8 2.66367 0.00045 0.00000 -0.00866 -0.00851 2.65516 R9 2.05816 -0.00007 0.00000 -0.00194 -0.00194 2.05622 R10 2.66268 0.01028 0.00000 -0.00294 -0.00288 2.65981 R11 2.79971 -0.00727 0.00000 0.00623 0.00623 2.80594 R12 2.65027 0.00316 0.00000 -0.00511 -0.00519 2.64508 R13 2.83710 0.01881 0.00000 0.00080 0.00080 2.83790 R14 2.63610 -0.00153 0.00000 0.00325 0.00310 2.63920 R15 2.05917 0.00002 0.00000 -0.00131 -0.00131 2.05786 R16 2.05639 0.00001 0.00000 0.00019 0.00019 2.05658 R17 2.08747 -0.00059 0.00000 -0.00189 -0.00189 2.08558 R18 2.08591 0.00569 0.00000 0.00638 0.01155 2.09746 R19 2.11804 0.00176 0.00000 -0.00947 -0.00947 2.10856 R20 2.08389 0.00140 0.00000 0.00499 0.00499 2.08888 A1 1.90330 -0.00126 0.00000 -0.00630 -0.00630 1.89700 A2 2.09558 0.02015 0.00000 -0.03896 -0.02550 2.07008 A3 2.66976 0.02467 0.00000 -0.05537 -0.06430 2.60546 A4 2.09539 -0.00225 0.00000 0.00293 0.00274 2.09814 A5 2.09404 0.00112 0.00000 -0.00179 -0.00175 2.09229 A6 2.09349 0.00116 0.00000 -0.00081 -0.00077 2.09272 A7 2.11070 0.00355 0.00000 -0.01381 -0.01407 2.09663 A8 2.08453 -0.00168 0.00000 0.00423 0.00391 2.08844 A9 2.08760 -0.00181 0.00000 0.01071 0.01038 2.09799 A10 2.06933 0.00288 0.00000 0.01409 0.01397 2.08330 A11 2.06894 -0.01850 0.00000 0.03987 0.03976 2.10870 A12 2.14119 0.01547 0.00000 -0.05143 -0.05163 2.08956 A13 2.09813 -0.01325 0.00000 0.00121 -0.00078 2.09735 A14 2.09064 0.05078 0.00000 -0.02336 -0.02485 2.06580 A15 2.09417 -0.03753 0.00000 0.01993 0.01826 2.11243 A16 2.10333 0.00886 0.00000 -0.00917 -0.00960 2.09373 A17 2.09105 -0.00461 0.00000 0.00245 0.00266 2.09370 A18 2.08852 -0.00420 0.00000 0.00674 0.00696 2.09547 A19 2.08851 0.00025 0.00000 0.00640 0.00572 2.09423 A20 2.09594 0.00001 0.00000 -0.00224 -0.00233 2.09361 A21 2.09836 -0.00023 0.00000 -0.00303 -0.00310 2.09525 A22 1.87257 0.05840 0.00000 -0.05054 -0.04850 1.82407 A23 1.92398 -0.01654 0.00000 -0.00164 -0.00321 1.92077 A24 1.99466 -0.00306 0.00000 -0.00548 -0.00611 1.98855 A25 1.98739 -0.02078 0.00000 0.01671 0.02129 2.00868 A26 1.90642 0.00115 0.00000 0.03714 0.03414 1.94056 A27 1.88446 -0.00098 0.00000 0.02086 0.02091 1.90537 A28 1.98117 -0.00291 0.00000 -0.01759 -0.01754 1.96363 A29 1.81661 0.00024 0.00000 -0.00600 -0.00590 1.81071 D1 -1.21679 -0.02470 0.00000 -0.02084 -0.01159 -1.22839 D2 -1.12707 0.00828 0.00000 0.23497 0.22572 -0.90135 D3 -1.13023 -0.03243 0.00000 -0.22166 -0.22545 -1.35569 D4 1.05174 -0.00776 0.00000 -0.26329 -0.26550 0.78625 D5 -0.04114 0.00029 0.00000 -0.00240 -0.00229 -0.04343 D6 3.12917 -0.00195 0.00000 -0.04883 -0.04852 3.08065 D7 3.07607 0.00166 0.00000 0.01285 0.01276 3.08883 D8 -0.03681 -0.00058 0.00000 -0.03358 -0.03347 -0.07028 D9 0.04746 0.00053 0.00000 -0.01728 -0.01743 0.03003 D10 -3.06466 -0.00054 0.00000 -0.06128 -0.06151 -3.12617 D11 -3.06975 -0.00084 0.00000 -0.03252 -0.03247 -3.10222 D12 0.10131 -0.00191 0.00000 -0.07651 -0.07655 0.02476 D13 0.02312 -0.00244 0.00000 -0.02744 -0.02769 -0.00457 D14 3.07447 -0.00342 0.00000 0.00030 0.00102 3.07549 D15 3.13595 -0.00020 0.00000 0.01896 0.01868 -3.12855 D16 -0.09589 -0.00118 0.00000 0.04671 0.04740 -0.04849 D17 -0.01194 0.00392 0.00000 0.07758 0.07807 0.06613 D18 -3.13003 0.00418 0.00000 0.18640 0.18542 -2.94461 D19 -3.05933 0.00683 0.00000 0.04345 0.04471 -3.01461 D20 0.10577 0.00709 0.00000 0.15227 0.15206 0.25783 D21 -1.59851 0.00413 0.00000 -0.31057 -0.31034 -1.90885 D22 0.40586 0.00218 0.00000 -0.31462 -0.31448 0.09138 D23 1.44890 0.00231 0.00000 -0.27777 -0.27791 1.17099 D24 -2.82992 0.00036 0.00000 -0.28182 -0.28205 -3.11196 D25 0.01903 -0.00303 0.00000 -0.09947 -0.09885 -0.07982 D26 3.13454 -0.00092 0.00000 -0.09861 -0.09811 3.03643 D27 3.13708 -0.00209 0.00000 -0.20910 -0.20970 2.92738 D28 -0.03061 0.00002 0.00000 -0.20823 -0.20896 -0.23957 D29 0.74766 0.01264 0.00000 0.15226 0.15350 0.90116 D30 -1.39106 -0.00705 0.00000 0.19506 0.19507 -1.19598 D31 2.68433 0.01250 0.00000 0.13271 0.13182 2.81615 D32 -2.37048 0.01257 0.00000 0.26108 0.26209 -2.10840 D33 1.77399 -0.00712 0.00000 0.30388 0.30365 2.07764 D34 -0.43381 0.01243 0.00000 0.24153 0.24040 -0.19342 D35 -0.03660 0.00063 0.00000 0.06848 0.06821 0.03161 D36 3.07548 0.00170 0.00000 0.11255 0.11235 -3.09535 D37 3.13104 -0.00148 0.00000 0.06768 0.06754 -3.08461 D38 -0.04006 -0.00040 0.00000 0.11175 0.11168 0.07162 Item Value Threshold Converged? Maximum Force 0.055856 0.000450 NO RMS Force 0.012525 0.000300 NO Maximum Displacement 0.995982 0.001800 NO RMS Displacement 0.233115 0.001200 NO Predicted change in Energy=-7.267952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172360 -0.363086 -0.521870 2 8 0 1.316852 1.063121 -0.781658 3 8 0 3.253539 -0.095433 0.432258 4 6 0 -2.944660 -0.918374 -0.260087 5 6 0 -1.700896 -1.490493 0.011852 6 6 0 -0.590850 -0.671298 0.278100 7 6 0 -0.745722 0.727572 0.261998 8 6 0 -2.010351 1.293031 0.061573 9 6 0 -3.105102 0.472131 -0.217972 10 1 0 -3.790829 -1.555113 -0.514338 11 1 0 -1.599449 -2.573659 0.032660 12 1 0 -2.144128 2.370363 0.147151 13 1 0 -4.080113 0.912907 -0.416609 14 6 0 0.488659 1.582366 0.291903 15 6 0 0.719057 -1.262721 0.651077 16 1 0 1.038677 1.541302 1.247842 17 1 0 0.343399 2.630678 -0.042587 18 1 0 0.922939 -1.052080 1.727684 19 1 0 0.716118 -2.366704 0.595411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683285 0.000000 3 O 1.466611 2.562537 0.000000 4 C 5.153714 4.728514 6.290807 0.000000 5 C 4.069154 4.032047 5.164238 1.395787 0.000000 6 C 2.893142 2.787583 3.890335 2.427162 1.405052 7 C 3.212348 2.335813 4.086614 2.795897 2.427909 8 C 4.536320 3.440084 5.456535 2.422130 2.801115 9 C 5.351780 4.496742 6.416950 1.400364 2.424151 10 H 6.081168 5.745869 7.256020 1.089074 2.156124 11 H 4.406890 4.732240 5.463769 2.152966 1.088105 12 H 5.152805 3.814440 5.941065 3.409176 3.888569 13 H 6.382214 5.411382 7.451160 2.160403 3.408898 14 C 2.698492 1.451914 3.237171 4.283232 3.783523 15 C 2.072978 2.796360 2.798936 3.790992 2.513296 16 H 2.836161 2.103547 2.872227 4.918418 4.269041 17 H 3.540823 1.987730 4.015728 4.842975 4.600669 18 H 2.663880 3.305456 2.832842 4.350568 3.165564 19 H 2.717249 3.744449 3.409368 4.028751 2.636331 6 7 8 9 10 6 C 0.000000 7 C 1.407509 0.000000 8 C 2.433199 1.399715 0.000000 9 C 2.806240 2.421218 1.396604 0.000000 10 H 3.413056 3.884073 3.407888 2.160503 0.000000 11 H 2.167139 3.417538 3.888569 3.406853 2.477658 12 H 3.417824 2.160438 1.088974 2.158719 4.307964 13 H 3.894520 3.407788 2.158024 1.088295 2.486837 14 C 2.498906 1.501754 2.526226 3.795749 5.367291 15 C 1.484839 2.501644 3.785373 4.288257 4.667199 16 H 2.913993 2.195023 3.281074 4.523565 6.001433 17 H 3.446549 2.213768 2.709296 4.072130 5.902138 18 H 2.130222 2.846020 4.108487 4.725877 5.243979 19 H 2.164082 3.438413 4.594810 4.829317 4.711984 11 12 13 14 15 11 H 0.000000 12 H 4.975252 0.000000 13 H 4.302520 2.487979 0.000000 14 C 4.658320 2.751992 4.671599 0.000000 15 C 2.734313 4.653071 5.376369 2.876910 0.000000 16 H 5.036792 3.468301 5.419160 1.103642 2.884585 17 H 5.555667 2.508297 4.760051 1.109928 3.972511 18 H 3.398639 4.859846 5.787029 3.031563 1.115804 19 H 2.391938 5.551734 5.897785 3.967242 1.105389 16 17 18 19 16 H 0.000000 17 H 1.826297 0.000000 18 H 2.639938 4.127037 0.000000 19 H 3.975200 5.051711 1.747298 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 16 0 2.129345 -0.349840 -0.530015 2 8 0 1.286235 1.098286 -0.689850 3 8 0 3.215006 -0.157315 0.437054 4 6 0 -2.991911 -0.876093 -0.292187 5 6 0 -1.752790 -1.476423 -0.063267 6 6 0 -0.634777 -0.687137 0.254925 7 6 0 -0.776993 0.710913 0.334383 8 6 0 -2.036881 1.299921 0.176417 9 6 0 -3.139644 0.509702 -0.155200 10 1 0 -3.844376 -1.486517 -0.586750 11 1 0 -1.661124 -2.559356 -0.116420 12 1 0 -2.160694 2.370088 0.335405 13 1 0 -4.111053 0.971622 -0.320672 14 6 0 0.465151 1.550679 0.418850 15 6 0 0.670530 -1.314184 0.583151 16 1 0 1.016878 1.439816 1.368235 17 1 0 0.328667 2.620559 0.156801 18 1 0 0.878685 -1.179059 1.671007 19 1 0 0.657458 -2.411756 0.452579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009976 0.6777656 0.5704297 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 340.3149945437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005842 -0.004322 0.002620 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.601106511880E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-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 16 -0.039010571 -0.015090106 0.038714963 2 8 0.007696760 -0.002193669 0.001999460 3 8 -0.006283496 -0.004469184 -0.004896571 4 6 0.000682662 0.000175638 -0.001168806 5 6 -0.001537978 -0.000024821 0.000274729 6 6 0.008576351 -0.004967572 0.003571415 7 6 -0.000341821 0.004791052 -0.001812619 8 6 -0.002168113 -0.000308211 0.001044441 9 6 -0.000082750 0.000349832 0.000472367 10 1 -0.000274081 0.000024738 0.001048348 11 1 0.000620578 0.000126937 -0.000908221 12 1 0.000323759 0.000229743 -0.002673836 13 1 -0.000088898 0.000005038 0.000796464 14 6 0.002834534 -0.005364056 -0.007398624 15 6 0.016483556 0.015182803 -0.014796868 16 1 -0.000470955 0.001983886 0.000133264 17 1 -0.002140998 -0.001075932 0.003480923 18 1 0.006674597 0.002131553 -0.010511188 19 1 0.008506864 0.008492329 -0.007369639 ------------------------------------------------------------------- Cartesian Forces: Max 0.039010571 RMS 0.009129894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128796135 RMS 0.032908259 Search for a saddle point. Step number 70 out of a maximum of 97 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 --- -0.05427 -0.00893 0.01212 0.01718 0.01979 Eigenvalues --- 0.02382 0.02710 0.02769 0.03147 0.03663 Eigenvalues --- 0.04230 0.05376 0.06274 0.08400 0.08902 Eigenvalues --- 0.09051 0.10949 0.11039 0.11115 0.12446 Eigenvalues --- 0.13242 0.14633 0.15442 0.15746 0.16898 Eigenvalues --- 0.17288 0.18208 0.19922 0.22235 0.25797 Eigenvalues --- 0.27138 0.27465 0.27727 0.28120 0.28475 Eigenvalues --- 0.28735 0.29158 0.30437 0.34435 0.36028 Eigenvalues --- 0.38749 0.45975 0.48077 0.51862 0.52500 Eigenvalues --- 0.53077 0.68018 0.88203 1.62164 7.02652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D12 D2 D36 1 0.32826 0.27852 -0.25034 -0.24497 0.23410 D24 D1 D11 D10 D22 1 0.21619 -0.21398 -0.20061 -0.19920 0.19546 RFO step: Lambda0=3.044362321D-05 Lambda=-3.53936420D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12295307 RMS(Int)= 0.02471765 Iteration 2 RMS(Cart)= 0.03316133 RMS(Int)= 0.00311213 Iteration 3 RMS(Cart)= 0.00163788 RMS(Int)= 0.00263787 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00263787 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00263787 Iteration 1 RMS(Cart)= 0.00009228 RMS(Int)= 0.00001866 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002026 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18095 -0.00123 0.00000 -0.04254 -0.04254 3.13841 R2 2.77149 -0.00863 0.00000 0.00084 0.00084 2.77234 R3 2.74372 -0.08078 0.00000 0.00000 0.00000 2.74372 R4 3.75627 0.03094 0.00000 -0.00993 -0.01077 3.74549 R5 2.63766 0.00851 0.00000 -0.00418 -0.00423 2.63343 R6 2.64630 0.01214 0.00000 -0.00560 -0.00665 2.63965 R7 2.05805 -0.00005 0.00000 0.00151 0.00151 2.05956 R8 2.65516 -0.00314 0.00000 0.01032 0.01129 2.66645 R9 2.05622 -0.00009 0.00000 0.00274 0.00274 2.05896 R10 2.65981 -0.02933 0.00000 0.02566 0.02687 2.68667 R11 2.80594 0.00945 0.00000 -0.05922 -0.05922 2.74672 R12 2.64508 -0.00649 0.00000 -0.00039 -0.00045 2.64463 R13 2.83790 -0.04500 0.00000 0.00796 0.00796 2.84586 R14 2.63920 0.00320 0.00000 -0.00466 -0.00568 2.63352 R15 2.05786 -0.00002 0.00000 0.00250 0.00250 2.06036 R16 2.05658 -0.00006 0.00000 -0.00002 -0.00002 2.05656 R17 2.08558 -0.00019 0.00000 0.00751 0.00751 2.09309 R18 2.09746 -0.00404 0.00000 -0.03500 -0.03416 2.06330 R19 2.10856 -0.00852 0.00000 0.00548 0.00548 2.11404 R20 2.08888 -0.00813 0.00000 -0.02748 -0.02748 2.06141 A1 1.89700 0.00762 0.00000 0.00684 0.00684 1.90384 A2 2.07008 -0.06866 0.00000 -0.00633 -0.00494 2.06514 A3 2.60546 -0.06618 0.00000 0.00727 0.00582 2.61128 A4 2.09814 0.00532 0.00000 -0.00021 -0.00057 2.09757 A5 2.09229 -0.00258 0.00000 -0.00169 -0.00221 2.09008 A6 2.09272 -0.00278 0.00000 0.00144 0.00095 2.09367 A7 2.09663 -0.01159 0.00000 0.02263 0.02461 2.12123 A8 2.08844 0.00639 0.00000 -0.00967 -0.01096 2.07748 A9 2.09799 0.00527 0.00000 -0.01342 -0.01455 2.08344 A10 2.08330 -0.00076 0.00000 -0.02724 -0.03329 2.05001 A11 2.10870 0.05270 0.00000 -0.01499 -0.02616 2.08254 A12 2.08956 -0.05100 0.00000 0.05647 0.04275 2.13231 A13 2.09735 0.02887 0.00000 -0.00546 -0.00345 2.09390 A14 2.06580 -0.12880 0.00000 -0.02674 -0.02849 2.03731 A15 2.11243 0.09915 0.00000 0.02317 0.02013 2.13256 A16 2.09373 -0.02056 0.00000 0.01989 0.01950 2.11323 A17 2.09370 0.01041 0.00000 -0.01041 -0.01090 2.08280 A18 2.09547 0.01004 0.00000 -0.01072 -0.01106 2.08441 A19 2.09423 -0.00023 0.00000 -0.01221 -0.01315 2.08107 A20 2.09361 0.00014 0.00000 0.00843 0.00882 2.10243 A21 2.09525 0.00008 0.00000 0.00352 0.00390 2.09915 A22 1.82407 -0.12441 0.00000 -0.00602 -0.00789 1.81618 A23 1.92077 0.01469 0.00000 -0.03982 -0.04242 1.87835 A24 1.98855 -0.00070 0.00000 -0.07460 -0.07574 1.91281 A25 2.00868 0.04615 0.00000 0.07834 0.07834 2.08702 A26 1.94056 -0.00442 0.00000 0.03333 0.03427 1.97483 A27 1.90537 0.01217 0.00000 0.01588 0.01349 1.91886 A28 1.96363 0.01271 0.00000 0.09333 0.09121 2.05484 A29 1.81071 0.00114 0.00000 0.03649 0.03262 1.84332 D1 -1.22839 0.04710 0.00000 -0.02963 -0.02966 -1.25805 D2 -0.90135 -0.04406 0.00000 -0.11601 -0.11597 -1.01732 D3 -1.35569 0.07417 0.00000 0.16639 0.16588 -1.18981 D4 0.78625 0.00663 0.00000 0.05206 0.05290 0.83915 D5 -0.04343 0.00562 0.00000 0.05553 0.05499 0.01156 D6 3.08065 0.01012 0.00000 0.02537 0.02329 3.10394 D7 3.08883 -0.00014 0.00000 -0.00183 -0.00122 3.08761 D8 -0.07028 0.00436 0.00000 -0.03199 -0.03292 -0.10319 D9 0.03003 -0.00394 0.00000 -0.01520 -0.01408 0.01595 D10 -3.12617 -0.00529 0.00000 -0.03513 -0.03449 3.12252 D11 -3.10222 0.00181 0.00000 0.04219 0.04226 -3.05996 D12 0.02476 0.00047 0.00000 0.02226 0.02185 0.04661 D13 -0.00457 0.00294 0.00000 -0.09228 -0.09090 -0.09547 D14 3.07549 0.01880 0.00000 0.17807 0.17068 -3.03702 D15 -3.12855 -0.00159 0.00000 -0.06199 -0.05914 3.09549 D16 -0.04849 0.01427 0.00000 0.20836 0.20245 0.15395 D17 0.06613 -0.01175 0.00000 0.08892 0.08764 0.15377 D18 -2.94461 -0.01248 0.00000 0.16447 0.16264 -2.78198 D19 -3.01461 -0.03112 0.00000 -0.17591 -0.17935 3.08922 D20 0.25783 -0.03185 0.00000 -0.10036 -0.10436 0.15347 D21 -1.90885 -0.01588 0.00000 -0.43596 -0.43901 -2.34786 D22 0.09138 0.00027 0.00000 -0.32812 -0.32830 -0.23692 D23 1.17099 0.00181 0.00000 -0.16758 -0.16740 1.00359 D24 -3.11196 0.01796 0.00000 -0.05974 -0.05669 3.11454 D25 -0.07982 0.01407 0.00000 -0.05047 -0.05205 -0.13187 D26 3.03643 0.00926 0.00000 -0.10664 -0.10671 2.92972 D27 2.92738 -0.00264 0.00000 -0.13192 -0.13507 2.79231 D28 -0.23957 -0.00745 0.00000 -0.18810 -0.18972 -0.42929 D29 0.90116 -0.06019 0.00000 -0.03878 -0.03816 0.86300 D30 -1.19598 0.00473 0.00000 0.05568 0.05429 -1.14169 D31 2.81615 -0.03306 0.00000 0.00379 0.00422 2.82037 D32 -2.10840 -0.05524 0.00000 0.03973 0.04058 -2.06782 D33 2.07764 0.00969 0.00000 0.13419 0.13303 2.21067 D34 -0.19342 -0.02811 0.00000 0.08230 0.08296 -0.11045 D35 0.03161 -0.00686 0.00000 0.01260 0.01306 0.04467 D36 -3.09535 -0.00552 0.00000 0.03251 0.03339 -3.06196 D37 -3.08461 -0.00205 0.00000 0.06883 0.06776 -3.01684 D38 0.07162 -0.00071 0.00000 0.08874 0.08809 0.15971 Item Value Threshold Converged? Maximum Force 0.128796 0.000450 NO RMS Force 0.031711 0.000300 NO Maximum Displacement 0.543445 0.001800 NO RMS Displacement 0.143806 0.001200 NO Predicted change in Energy=-2.498525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.905992 -0.487880 -0.504802 2 8 0 1.265536 1.022247 -0.764630 3 8 0 3.004968 -0.383012 0.461381 4 6 0 -2.901601 -0.917404 -0.290313 5 6 0 -1.655268 -1.453822 0.027315 6 6 0 -0.574770 -0.632366 0.412960 7 6 0 -0.766864 0.774997 0.351857 8 6 0 -2.041131 1.296457 0.101145 9 6 0 -3.103689 0.464014 -0.245440 10 1 0 -3.701374 -1.573592 -0.633253 11 1 0 -1.528106 -2.535910 0.020637 12 1 0 -2.221727 2.361098 0.251702 13 1 0 -4.070046 0.889083 -0.509692 14 6 0 0.474139 1.626054 0.292330 15 6 0 0.737464 -1.226683 0.606581 16 1 0 1.041856 1.521663 1.237639 17 1 0 0.403076 2.659131 -0.053847 18 1 0 1.192881 -0.845468 1.554614 19 1 0 0.798164 -2.314097 0.668206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.660777 0.000000 3 O 1.467057 2.550192 0.000000 4 C 4.831506 4.620851 5.978142 0.000000 5 C 3.728105 3.910140 4.801339 1.393549 0.000000 6 C 2.649026 2.740654 3.588738 2.447445 1.411025 7 C 3.077805 2.332022 3.947113 2.798876 2.421203 8 C 4.373879 3.429112 5.330432 2.407245 2.778197 9 C 5.105906 4.435235 6.207475 1.396842 2.418763 10 H 5.712952 5.605875 6.898604 1.089874 2.153426 11 H 4.032808 4.591466 5.037657 2.145400 1.089554 12 H 5.072183 3.871235 5.906983 3.391841 3.863268 13 H 6.132624 5.343329 7.253760 2.162588 3.407159 14 C 2.674760 1.451914 3.235741 4.266647 3.753698 15 C 1.773826 2.686404 2.423724 3.760701 2.472309 16 H 2.796622 2.075700 2.843267 4.882064 4.194387 17 H 3.516504 1.982029 4.036079 4.875286 4.599974 18 H 2.208527 2.978680 2.166261 4.491516 3.288570 19 H 2.436862 3.660963 2.939703 4.069124 2.677712 6 7 8 9 10 6 C 0.000000 7 C 1.421725 0.000000 8 C 2.442909 1.399476 0.000000 9 C 2.833897 2.431918 1.393597 0.000000 10 H 3.428720 3.885570 3.396016 2.158579 0.000000 11 H 2.164774 3.413400 3.867391 3.398942 2.465101 12 H 3.420424 2.154617 1.090295 2.150334 4.295845 13 H 3.922123 3.415595 2.157677 1.088282 2.493181 14 C 2.493034 1.505966 2.543968 3.800051 5.341287 15 C 1.453499 2.516865 3.787122 4.282389 4.621777 16 H 2.816632 2.147927 3.293501 4.528100 5.964820 17 H 3.465262 2.254622 2.802687 4.141576 5.924371 18 H 2.115035 2.813029 4.142373 4.838951 5.410236 19 H 2.185936 3.477339 4.628094 4.876177 4.742150 11 12 13 14 15 11 H 0.000000 12 H 4.951281 0.000000 13 H 4.298056 2.482505 0.000000 14 C 4.626526 2.794573 4.672899 0.000000 15 C 2.681457 4.664217 5.369794 2.882048 0.000000 16 H 4.954765 3.511083 5.439198 1.107615 2.836246 17 H 5.542875 2.659281 4.832152 1.091850 3.955696 18 H 3.551682 4.862015 5.913411 2.866770 1.118703 19 H 2.424887 5.581278 5.945357 3.971280 1.090849 16 17 18 19 16 H 0.000000 17 H 1.835704 0.000000 18 H 2.393029 3.936134 0.000000 19 H 3.885446 5.040878 1.760225 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 16 0 1.943325 -0.353730 -0.541310 2 8 0 1.240267 1.139545 -0.725748 3 8 0 3.049639 -0.247981 0.416365 4 6 0 -2.840322 -0.985034 -0.293064 5 6 0 -1.569733 -1.484606 -0.013761 6 6 0 -0.517740 -0.638434 0.396476 7 6 0 -0.766196 0.761405 0.400948 8 6 0 -2.063241 1.241944 0.188124 9 6 0 -3.096370 0.383785 -0.183789 10 1 0 -3.617829 -1.656867 -0.656314 11 1 0 -1.399909 -2.559343 -0.070572 12 1 0 -2.283908 2.290710 0.388467 13 1 0 -4.082128 0.781069 -0.417894 14 6 0 0.439256 1.663402 0.366044 15 6 0 0.819388 -1.187630 0.548568 16 1 0 1.022791 1.539871 1.299338 17 1 0 0.322879 2.707191 0.067552 18 1 0 1.271522 -0.831058 1.507696 19 1 0 0.923898 -2.273396 0.560484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3673696 0.7385880 0.6126491 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 344.9238406591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.012651 -0.005668 -0.012430 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594466325114E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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 16 0.025578787 -0.000772939 -0.030298080 2 8 -0.000824744 0.006822087 0.000152180 3 8 0.017086466 0.005393319 -0.001476235 4 6 0.000860592 -0.001812369 -0.005759118 5 6 -0.001416890 -0.002806611 0.011087081 6 6 -0.030400099 0.004402960 -0.021343508 7 6 0.002010432 -0.003720363 -0.005175271 8 6 -0.000447059 0.004770528 0.008389660 9 6 -0.000245635 0.000526065 0.001144759 10 1 -0.000670135 -0.000191255 0.002107669 11 1 0.000721271 -0.000031768 -0.001000136 12 1 0.001839245 0.001444733 -0.005966739 13 1 -0.000415015 -0.000132724 0.001634442 14 6 0.004217910 -0.017527463 0.003812958 15 6 -0.003782869 0.004571610 0.022023815 16 1 0.001477762 0.008604644 0.001897137 17 1 -0.006651264 0.004107381 0.002403830 18 1 -0.006700953 -0.008874126 0.018983817 19 1 -0.002237802 -0.004773709 -0.002618262 ------------------------------------------------------------------- Cartesian Forces: Max 0.030400099 RMS 0.009576693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117850570 RMS 0.029306373 Search for a saddle point. Step number 71 out of a maximum of 97 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 --- -0.05900 -0.03129 0.01212 0.01736 0.01985 Eigenvalues --- 0.02385 0.02707 0.02763 0.03142 0.03668 Eigenvalues --- 0.04211 0.05368 0.06273 0.08436 0.08890 Eigenvalues --- 0.09086 0.10920 0.11026 0.11105 0.13137 Eigenvalues --- 0.13248 0.14581 0.15402 0.15696 0.16655 Eigenvalues --- 0.17208 0.18293 0.19745 0.22154 0.25747 Eigenvalues --- 0.27219 0.27465 0.27744 0.28122 0.28607 Eigenvalues --- 0.29023 0.29175 0.33148 0.34843 0.38146 Eigenvalues --- 0.39477 0.45986 0.48218 0.51796 0.52477 Eigenvalues --- 0.53082 0.67989 0.89001 1.64716 7.12316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D36 D2 D1 1 0.34485 0.28772 0.24923 -0.24377 -0.24195 D12 D28 D14 D16 D10 1 -0.23302 -0.22750 0.22164 0.20874 -0.19635 RFO step: Lambda0=1.224622756D-03 Lambda=-3.17344148D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19795162 RMS(Int)= 0.01982997 Iteration 2 RMS(Cart)= 0.02802407 RMS(Int)= 0.00239885 Iteration 3 RMS(Cart)= 0.00057512 RMS(Int)= 0.00234971 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00234971 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234971 Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13841 0.00728 0.00000 0.01293 0.01293 3.15135 R2 2.77234 0.01221 0.00000 -0.00248 -0.00248 2.76986 R3 2.74372 0.07459 0.00000 0.00000 0.00000 2.74372 R4 3.74549 -0.02488 0.00000 0.03762 0.03712 3.78261 R5 2.63343 -0.00515 0.00000 0.00637 0.00622 2.63965 R6 2.63965 -0.00491 0.00000 0.01301 0.01313 2.65278 R7 2.05956 -0.00006 0.00000 -0.00009 -0.00009 2.05948 R8 2.66645 0.00108 0.00000 -0.01215 -0.01231 2.65414 R9 2.05896 0.00012 0.00000 0.00021 0.00021 2.05917 R10 2.68667 0.01003 0.00000 -0.01968 -0.02044 2.66623 R11 2.74672 -0.00266 0.00000 0.03519 0.03519 2.78190 R12 2.64463 0.00548 0.00000 -0.00078 -0.00038 2.64425 R13 2.84586 0.03837 0.00000 -0.01514 -0.01514 2.83073 R14 2.63352 -0.00033 0.00000 0.00674 0.00728 2.64080 R15 2.06036 0.00028 0.00000 -0.00299 -0.00299 2.05737 R16 2.05656 -0.00008 0.00000 -0.00129 -0.00129 2.05526 R17 2.09309 0.00157 0.00000 0.00608 0.00608 2.09916 R18 2.06330 0.00414 0.00000 0.02861 0.02976 2.09306 R19 2.11404 0.01034 0.00000 0.01332 0.01332 2.12736 R20 2.06141 0.00449 0.00000 -0.00436 -0.00436 2.05704 A1 1.90384 -0.00745 0.00000 0.01622 0.01622 1.92006 A2 2.06514 0.07303 0.00000 0.03879 0.04340 2.10854 A3 2.61128 0.07411 0.00000 0.00873 0.00406 2.61535 A4 2.09757 -0.00447 0.00000 0.01033 0.00864 2.10621 A5 2.09008 0.00235 0.00000 -0.00785 -0.00712 2.08296 A6 2.09367 0.00254 0.00000 -0.00386 -0.00334 2.09033 A7 2.12123 0.00441 0.00000 -0.01633 -0.01866 2.10257 A8 2.07748 -0.00227 0.00000 0.00461 0.00503 2.08251 A9 2.08344 -0.00232 0.00000 0.00842 0.00790 2.09134 A10 2.05001 0.00609 0.00000 -0.01360 -0.01823 2.03177 A11 2.08254 -0.01834 0.00000 0.10740 0.10288 2.18541 A12 2.13231 0.01534 0.00000 -0.11716 -0.11502 2.01728 A13 2.09390 -0.01961 0.00000 0.03525 0.03134 2.12524 A14 2.03731 0.10166 0.00000 -0.00315 -0.00186 2.03545 A15 2.13256 -0.08084 0.00000 -0.03480 -0.03206 2.10050 A16 2.11323 0.01141 0.00000 -0.04075 -0.04190 2.07133 A17 2.08280 -0.00586 0.00000 0.01956 0.01979 2.10259 A18 2.08441 -0.00508 0.00000 0.02397 0.02413 2.10854 A19 2.08107 0.00075 0.00000 0.00405 0.00285 2.08393 A20 2.10243 -0.00029 0.00000 -0.00304 -0.00247 2.09996 A21 2.09915 -0.00041 0.00000 -0.00115 -0.00054 2.09861 A22 1.81618 0.11785 0.00000 -0.02742 -0.02707 1.78911 A23 1.87835 -0.00771 0.00000 -0.00114 -0.00070 1.87765 A24 1.91281 0.01473 0.00000 0.07261 0.07259 1.98539 A25 2.08702 -0.05037 0.00000 -0.00956 -0.00990 2.07713 A26 1.97483 -0.00327 0.00000 -0.05088 -0.05028 1.92455 A27 1.91886 -0.00890 0.00000 -0.01969 -0.01986 1.89901 A28 2.05484 -0.00691 0.00000 -0.01087 -0.01101 2.04383 A29 1.84332 -0.00198 0.00000 -0.00053 -0.00081 1.84251 D1 -1.25805 -0.05858 0.00000 -0.07564 -0.07518 -1.33323 D2 -1.01732 0.02474 0.00000 0.08038 0.07992 -0.93740 D3 -1.18981 -0.07779 0.00000 -0.15872 -0.15822 -1.34803 D4 0.83915 -0.00812 0.00000 -0.08982 -0.08917 0.74998 D5 0.01156 -0.00591 0.00000 0.02708 0.02926 0.04081 D6 3.10394 -0.01014 0.00000 -0.05093 -0.04643 3.05751 D7 3.08761 0.00164 0.00000 0.00262 0.00243 3.09004 D8 -0.10319 -0.00259 0.00000 -0.07539 -0.07326 -0.17646 D9 0.01595 0.00434 0.00000 0.07496 0.07361 0.08956 D10 3.12252 0.00602 0.00000 0.07022 0.06871 -3.09196 D11 -3.05996 -0.00322 0.00000 0.09962 0.10069 -2.95928 D12 0.04661 -0.00154 0.00000 0.09488 0.09579 0.14239 D13 -0.09547 -0.00239 0.00000 -0.15569 -0.15326 -0.24873 D14 -3.03702 -0.02096 0.00000 -0.01572 -0.00712 -3.04413 D15 3.09549 0.00185 0.00000 -0.07731 -0.07710 3.01839 D16 0.15395 -0.01672 0.00000 0.06266 0.06904 0.22299 D17 0.15377 0.00971 0.00000 0.19066 0.19013 0.34390 D18 -2.78198 0.01280 0.00000 0.20918 0.20748 -2.57449 D19 3.08922 0.02470 0.00000 0.07432 0.08387 -3.11010 D20 0.15347 0.02779 0.00000 0.09285 0.10123 0.25470 D21 -2.34786 0.02729 0.00000 -0.29635 -0.29693 -2.64479 D22 -0.23692 0.01213 0.00000 -0.32144 -0.32181 -0.55873 D23 1.00359 0.00916 0.00000 -0.16350 -0.16314 0.84045 D24 3.11454 -0.00601 0.00000 -0.18860 -0.18802 2.92652 D25 -0.13187 -0.01198 0.00000 -0.09278 -0.09039 -0.22226 D26 2.92972 -0.00541 0.00000 -0.05118 -0.05105 2.87867 D27 2.79231 0.00730 0.00000 -0.10789 -0.10434 2.68797 D28 -0.42929 0.01387 0.00000 -0.06629 -0.06500 -0.49429 D29 0.86300 0.04986 0.00000 0.12501 0.12570 0.98870 D30 -1.14169 -0.00768 0.00000 0.10825 0.10880 -1.03289 D31 2.82037 0.03217 0.00000 0.11560 0.11566 2.93603 D32 -2.06782 0.04456 0.00000 0.13495 0.13477 -1.93304 D33 2.21067 -0.01298 0.00000 0.11820 0.11788 2.32855 D34 -0.11045 0.02688 0.00000 0.12555 0.12474 0.01429 D35 0.04467 0.00569 0.00000 -0.04403 -0.04558 -0.00090 D36 -3.06196 0.00401 0.00000 -0.03926 -0.04064 -3.10261 D37 -3.01684 -0.00085 0.00000 -0.08547 -0.08485 -3.10169 D38 0.15971 -0.00253 0.00000 -0.08070 -0.07991 0.07979 Item Value Threshold Converged? Maximum Force 0.104495 0.000450 NO RMS Force 0.028143 0.000300 NO Maximum Displacement 1.001875 0.001800 NO RMS Displacement 0.212502 0.001200 NO Predicted change in Energy=-2.525215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.901237 -0.518873 -0.728560 2 8 0 1.103413 0.942409 -0.823895 3 8 0 3.197858 -0.340320 -0.068788 4 6 0 -2.874077 -0.897018 -0.421829 5 6 0 -1.658283 -1.474347 -0.048063 6 6 0 -0.649999 -0.693302 0.540147 7 6 0 -0.802817 0.705921 0.442744 8 6 0 -2.043797 1.294621 0.175582 9 6 0 -3.092001 0.480495 -0.261836 10 1 0 -3.625059 -1.509274 -0.920721 11 1 0 -1.540529 -2.555989 -0.107732 12 1 0 -2.197202 2.359398 0.342955 13 1 0 -4.056607 0.916410 -0.511606 14 6 0 0.455041 1.513221 0.343085 15 6 0 0.706360 -1.163429 0.866345 16 1 0 1.141254 1.380893 1.206534 17 1 0 0.385723 2.584043 0.068661 18 1 0 1.094914 -0.571479 1.741524 19 1 0 0.814071 -2.208870 1.149843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.667621 0.000000 3 O 1.465744 2.569491 0.000000 4 C 4.800074 4.400634 6.107614 0.000000 5 C 3.747825 3.750945 4.986838 1.396841 0.000000 6 C 2.854619 2.758735 3.911701 2.431752 1.404513 7 C 3.191236 2.300872 4.166736 2.758083 2.392965 8 C 4.435035 3.320834 5.496154 2.418584 2.804608 9 C 5.113610 4.258025 6.346128 1.403792 2.433651 10 H 5.617631 5.327155 6.974557 1.089828 2.151967 11 H 4.047348 4.443209 5.230967 2.151556 1.089668 12 H 5.121504 3.776699 6.046874 3.412814 3.891135 13 H 6.132130 5.169527 7.375821 2.166785 3.417975 14 C 2.714648 1.451914 3.335911 4.180595 3.680312 15 C 2.094495 2.729307 2.785596 3.814432 2.554280 16 H 2.816253 2.077581 2.969620 4.895236 4.190921 17 H 3.544071 2.001674 4.059421 4.794232 4.545560 18 H 2.598893 2.978810 2.784428 4.531993 3.405567 19 H 2.750713 3.729601 3.264810 4.218240 2.843772 6 7 8 9 10 6 C 0.000000 7 C 1.410910 0.000000 8 C 2.455081 1.399277 0.000000 9 C 2.825659 2.405747 1.397450 0.000000 10 H 3.413345 3.838122 3.400603 2.162744 0.000000 11 H 2.163883 3.389292 3.893680 3.413364 2.470188 12 H 3.428076 2.165238 1.088714 2.167191 4.313036 13 H 3.911820 3.397388 2.160249 1.087599 2.497509 14 C 2.475619 1.497955 2.513968 3.743523 5.232581 15 C 1.472119 2.439574 3.752669 4.289851 4.698341 16 H 2.820452 2.195080 3.348859 4.570261 5.966241 17 H 3.469296 2.253865 2.752564 4.077831 5.815539 18 H 2.121997 2.630583 3.973162 4.759240 5.499560 19 H 2.193668 3.407393 4.625046 4.948023 4.947985 11 12 13 14 15 11 H 0.000000 12 H 4.979495 0.000000 13 H 4.307124 2.503973 0.000000 14 C 4.554559 2.783956 4.630513 0.000000 15 C 2.817190 4.595097 5.376833 2.738871 0.000000 16 H 4.941487 3.584485 5.494135 1.110830 2.603543 17 H 5.491948 2.607145 4.780377 1.107599 3.844822 18 H 3.782008 4.624291 5.816235 2.590568 1.125752 19 H 2.691863 5.530634 6.020905 3.825405 1.088541 16 17 18 19 16 H 0.000000 17 H 1.820207 0.000000 18 H 2.024875 3.641256 0.000000 19 H 3.605089 4.931983 1.763522 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 16 0 1.976632 -0.372035 -0.592340 2 8 0 1.115070 1.051090 -0.708039 3 8 0 3.238874 -0.138121 0.115074 4 6 0 -2.783621 -0.974966 -0.461287 5 6 0 -1.556311 -1.497710 -0.047026 6 6 0 -0.607595 -0.674899 0.581924 7 6 0 -0.822292 0.716359 0.487200 8 6 0 -2.079113 1.248484 0.178623 9 6 0 -3.071551 0.389631 -0.301279 10 1 0 -3.486617 -1.617839 -0.990661 11 1 0 -1.385866 -2.572197 -0.108688 12 1 0 -2.288229 2.303651 0.346525 13 1 0 -4.045938 0.781911 -0.583339 14 6 0 0.399072 1.582219 0.437956 15 6 0 0.756715 -1.083642 0.954375 16 1 0 1.059234 1.475576 1.324949 17 1 0 0.289504 2.650673 0.167444 18 1 0 1.085335 -0.480801 1.846513 19 1 0 0.903092 -2.125019 1.235495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3181577 0.7101038 0.6115553 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 342.6451065316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012314 0.001549 -0.004583 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.445814855644E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026735028 -0.009820841 0.051250908 2 8 0.008120783 0.003405764 -0.009663356 3 8 -0.007196310 -0.003543772 -0.004903187 4 6 0.003202393 0.001475177 -0.006571510 5 6 -0.008817070 -0.008517577 0.018074122 6 6 0.013537288 0.000656381 -0.028410038 7 6 -0.001973909 0.015171596 0.002845463 8 6 -0.006892710 -0.004224734 0.003266260 9 6 0.001394299 -0.000304698 0.001880258 10 1 -0.001584734 -0.000180369 0.003317674 11 1 0.001612477 0.000711591 -0.002120479 12 1 0.001410141 0.000173340 -0.005095005 13 1 -0.000094519 -0.000459950 0.000455657 14 6 0.009968756 -0.004949712 0.003208823 15 6 0.015735995 0.015755018 -0.011813001 16 1 -0.002595468 0.005404680 0.001505294 17 1 -0.005407568 -0.003063050 0.002198767 18 1 0.003015604 -0.008785201 -0.009000206 19 1 0.003299580 0.001096357 -0.010426444 ------------------------------------------------------------------- Cartesian Forces: Max 0.051250908 RMS 0.010868607 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 0.091600512 RMS 0.026508993 Search for a saddle point. Step number 72 out of a maximum of 97 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 --- -0.07225 -0.01150 0.01217 0.01708 0.01867 Eigenvalues --- 0.02387 0.02728 0.02749 0.03144 0.03697 Eigenvalues --- 0.04003 0.05428 0.06156 0.08516 0.08862 Eigenvalues --- 0.09113 0.10892 0.11020 0.11068 0.12805 Eigenvalues --- 0.13344 0.14561 0.15401 0.15601 0.16607 Eigenvalues --- 0.17230 0.17917 0.19466 0.22160 0.25860 Eigenvalues --- 0.27175 0.27464 0.27741 0.28058 0.28586 Eigenvalues --- 0.29055 0.29173 0.34551 0.34977 0.38553 Eigenvalues --- 0.43486 0.45956 0.49089 0.51723 0.52420 Eigenvalues --- 0.53073 0.67947 0.89121 1.61047 7.07652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D1 D12 D36 1 0.34492 0.29053 -0.25145 -0.24786 0.24389 D2 D10 D11 D35 D14 1 -0.20666 -0.20510 -0.19327 0.18950 0.18624 RFO step: Lambda0=2.455365178D-04 Lambda=-3.48100426D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20205255 RMS(Int)= 0.04251242 Iteration 2 RMS(Cart)= 0.04881383 RMS(Int)= 0.00436468 Iteration 3 RMS(Cart)= 0.00421574 RMS(Int)= 0.00221253 Iteration 4 RMS(Cart)= 0.00004382 RMS(Int)= 0.00221231 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00221231 Iteration 1 RMS(Cart)= 0.00008434 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001901 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15135 -0.00187 0.00000 0.01025 0.01025 3.16160 R2 2.76986 -0.00900 0.00000 0.00211 0.00211 2.77196 R3 2.74372 -0.07553 0.00000 0.00000 0.00000 2.74372 R4 3.78261 0.02700 0.00000 -0.00921 -0.00899 3.77362 R5 2.63965 0.00185 0.00000 -0.00104 -0.00082 2.63883 R6 2.65278 0.00482 0.00000 -0.00553 -0.00602 2.64676 R7 2.05948 -0.00033 0.00000 -0.00011 -0.00011 2.05937 R8 2.65414 -0.00041 0.00000 0.00050 0.00122 2.65537 R9 2.05917 -0.00042 0.00000 -0.00118 -0.00118 2.05799 R10 2.66623 -0.00803 0.00000 0.00319 0.00347 2.66970 R11 2.78190 0.01082 0.00000 -0.00145 -0.00145 2.78045 R12 2.64425 0.00009 0.00000 -0.00063 -0.00077 2.64348 R13 2.83073 -0.02970 0.00000 0.00679 0.00679 2.83752 R14 2.64080 0.00219 0.00000 -0.00021 -0.00082 2.63998 R15 2.05737 -0.00081 0.00000 0.00034 0.00034 2.05771 R16 2.05526 -0.00021 0.00000 0.00068 0.00068 2.05594 R17 2.09916 -0.00108 0.00000 -0.00264 -0.00264 2.09652 R18 2.09306 -0.00158 0.00000 -0.01008 -0.00983 2.08323 R19 2.12736 -0.01058 0.00000 -0.00753 -0.00753 2.11983 R20 2.05704 -0.00344 0.00000 0.01750 0.01750 2.07454 A1 1.92006 0.00726 0.00000 -0.01255 -0.01255 1.90751 A2 2.10854 -0.07331 0.00000 -0.03584 -0.03355 2.07498 A3 2.61535 -0.06909 0.00000 -0.00262 -0.00497 2.61037 A4 2.10621 0.00157 0.00000 0.00007 -0.00056 2.10565 A5 2.08296 -0.00034 0.00000 0.00207 0.00202 2.08498 A6 2.09033 -0.00162 0.00000 0.00115 0.00101 2.09134 A7 2.10257 -0.00592 0.00000 0.00163 0.00188 2.10445 A8 2.08251 0.00527 0.00000 -0.00032 -0.00134 2.08117 A9 2.09134 0.00150 0.00000 0.00626 0.00497 2.09631 A10 2.03177 0.00593 0.00000 0.02994 0.02258 2.05435 A11 2.18541 0.00256 0.00000 -0.02784 -0.03735 2.14806 A12 2.01728 -0.01214 0.00000 0.06754 0.05943 2.07671 A13 2.12524 0.00748 0.00000 -0.00431 -0.00610 2.11915 A14 2.03545 -0.08570 0.00000 0.01352 0.01266 2.04811 A15 2.10050 0.07675 0.00000 0.00735 0.00696 2.10747 A16 2.07133 -0.00677 0.00000 0.01478 0.01369 2.08502 A17 2.10259 0.00350 0.00000 -0.00335 -0.00284 2.09975 A18 2.10854 0.00307 0.00000 -0.01113 -0.01062 2.09792 A19 2.08393 0.00266 0.00000 0.00462 0.00317 2.08709 A20 2.09996 -0.00183 0.00000 -0.00181 -0.00116 2.09880 A21 2.09861 -0.00084 0.00000 -0.00221 -0.00155 2.09706 A22 1.78911 -0.09160 0.00000 0.05101 0.05162 1.84073 A23 1.87765 0.00095 0.00000 0.01447 0.01498 1.89263 A24 1.98539 -0.00277 0.00000 -0.03206 -0.03300 1.95239 A25 2.07713 0.03196 0.00000 -0.03189 -0.03247 2.04466 A26 1.92455 -0.00340 0.00000 0.01322 0.01236 1.93691 A27 1.89901 0.01468 0.00000 -0.00200 -0.00235 1.89665 A28 2.04383 0.00358 0.00000 -0.03842 -0.03873 2.00510 A29 1.84251 -0.00177 0.00000 -0.01458 -0.01523 1.82729 D1 -1.33323 0.04367 0.00000 0.09299 0.09304 -1.24019 D2 -0.93740 -0.04537 0.00000 -0.01349 -0.01354 -0.95094 D3 -1.34803 0.05137 0.00000 0.08009 0.08002 -1.26801 D4 0.74998 0.00322 0.00000 0.07528 0.07589 0.82587 D5 0.04081 0.00388 0.00000 -0.03233 -0.03042 0.01039 D6 3.05751 0.01181 0.00000 0.03776 0.04081 3.09832 D7 3.09004 -0.00110 0.00000 0.00885 0.00906 3.09909 D8 -0.17646 0.00684 0.00000 0.07893 0.08029 -0.09616 D9 0.08956 -0.00530 0.00000 -0.03248 -0.03318 0.05638 D10 -3.09196 -0.00543 0.00000 -0.01521 -0.01639 -3.10834 D11 -2.95928 -0.00037 0.00000 -0.07388 -0.07286 -3.03213 D12 0.14239 -0.00050 0.00000 -0.05661 -0.05606 0.08633 D13 -0.24873 0.00791 0.00000 0.12963 0.13058 -0.11815 D14 -3.04413 0.02277 0.00000 -0.12403 -0.11777 3.12128 D15 3.01839 -0.00033 0.00000 0.05966 0.05917 3.07757 D16 0.22299 0.01453 0.00000 -0.19399 -0.18918 0.03381 D17 0.34390 -0.01781 0.00000 -0.17769 -0.17907 0.16483 D18 -2.57449 -0.01984 0.00000 -0.26159 -0.26380 -2.83829 D19 -3.11010 -0.02865 0.00000 0.03264 0.03963 -3.07047 D20 0.25470 -0.03068 0.00000 -0.05125 -0.04511 0.20959 D21 -2.64479 -0.00736 0.00000 0.50723 0.50659 -2.13820 D22 -0.55873 0.00422 0.00000 0.46036 0.46023 -0.09850 D23 0.84045 0.00424 0.00000 0.26184 0.26197 1.10242 D24 2.92652 0.01582 0.00000 0.21497 0.21561 -3.14106 D25 -0.22226 0.01871 0.00000 0.11968 0.12072 -0.10153 D26 2.87867 0.01313 0.00000 0.12779 0.12759 3.00627 D27 2.68797 0.00011 0.00000 0.20734 0.20895 2.89692 D28 -0.49429 -0.00547 0.00000 0.21545 0.21582 -0.27847 D29 0.98870 -0.06195 0.00000 -0.10470 -0.10381 0.88489 D30 -1.03289 -0.00718 0.00000 -0.13755 -0.13625 -1.16914 D31 2.93603 -0.03397 0.00000 -0.08615 -0.08635 2.84968 D32 -1.93304 -0.05494 0.00000 -0.18573 -0.18617 -2.11921 D33 2.32855 -0.00017 0.00000 -0.21858 -0.21861 2.10994 D34 0.01429 -0.02696 0.00000 -0.16718 -0.16870 -0.15442 D35 -0.00090 -0.00641 0.00000 -0.00888 -0.01030 -0.01121 D36 -3.10261 -0.00625 0.00000 -0.02614 -0.02709 -3.12970 D37 -3.10169 -0.00082 0.00000 -0.01721 -0.01735 -3.11904 D38 0.07979 -0.00066 0.00000 -0.03447 -0.03414 0.04565 Item Value Threshold Converged? Maximum Force 0.085697 0.000450 NO RMS Force 0.025144 0.000300 NO Maximum Displacement 0.999484 0.001800 NO RMS Displacement 0.219702 0.001200 NO Predicted change in Energy=-3.345023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069507 -0.443211 -0.521444 2 8 0 1.310016 1.024490 -0.782426 3 8 0 3.144836 -0.264654 0.460116 4 6 0 -2.932796 -0.911996 -0.273530 5 6 0 -1.683394 -1.479574 -0.015066 6 6 0 -0.590736 -0.670868 0.340702 7 6 0 -0.764249 0.730014 0.283471 8 6 0 -2.024752 1.300886 0.078357 9 6 0 -3.117194 0.474207 -0.195179 10 1 0 -3.757622 -1.551647 -0.586759 11 1 0 -1.575204 -2.562878 -0.042678 12 1 0 -2.160396 2.378030 0.162344 13 1 0 -4.100383 0.906980 -0.367506 14 6 0 0.474523 1.578458 0.267871 15 6 0 0.742255 -1.212248 0.648783 16 1 0 1.029353 1.517191 1.226645 17 1 0 0.362797 2.625894 -0.057202 18 1 0 1.032096 -0.886411 1.682310 19 1 0 0.800844 -2.308155 0.675582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673047 0.000000 3 O 1.466859 2.563663 0.000000 4 C 5.030334 4.691526 6.155883 0.000000 5 C 3.926161 3.977397 5.001363 1.396407 0.000000 6 C 2.805712 2.783616 3.759490 2.433242 1.405161 7 C 3.170886 2.350623 4.037513 2.776517 2.411686 8 C 4.490501 3.455144 5.414914 2.417689 2.802893 9 C 5.277307 4.499762 6.339427 1.400607 2.430119 10 H 5.931976 5.688210 7.099030 1.089772 2.152777 11 H 4.243362 4.662717 5.273842 2.149828 1.089043 12 H 5.130209 3.842970 5.934469 3.407472 3.891030 13 H 6.317774 5.427559 7.385857 2.163507 3.414921 14 C 2.693351 1.451914 3.250322 4.255032 3.753427 15 C 1.929364 2.715458 2.589580 3.800896 2.529018 16 H 2.825051 2.087556 2.870157 4.883657 4.228645 17 H 3.542285 1.996915 4.045074 4.839877 4.587324 18 H 2.475719 3.131088 2.518732 4.421124 3.256811 19 H 2.553506 3.673087 3.117149 4.097578 2.708317 6 7 8 9 10 6 C 0.000000 7 C 1.412747 0.000000 8 C 2.452150 1.398869 0.000000 9 C 2.825129 2.414724 1.397015 0.000000 10 H 3.415424 3.863103 3.403258 2.160455 0.000000 11 H 2.166993 3.406928 3.891711 3.409526 2.466082 12 H 3.433864 2.163297 1.088895 2.160516 4.307511 13 H 3.912644 3.403657 2.159214 1.087957 2.492068 14 C 2.489889 1.501551 2.521772 3.786055 5.332823 15 C 1.471350 2.485033 3.781211 4.295550 4.678744 16 H 2.863073 2.173990 3.270001 4.505913 5.968361 17 H 3.454880 2.231738 2.733937 4.093793 5.891531 18 H 2.116591 2.792210 4.086717 4.753194 5.341593 19 H 2.174706 3.440020 4.622321 4.883726 4.790138 11 12 13 14 15 11 H 0.000000 12 H 4.979664 0.000000 13 H 4.303714 2.491643 0.000000 14 C 4.631251 2.755585 4.667371 0.000000 15 C 2.770006 4.642424 5.382854 2.829278 0.000000 16 H 5.004184 3.471063 5.406281 1.109431 2.804672 17 H 5.538900 2.544826 4.792801 1.102396 3.920936 18 H 3.547413 4.812367 5.810365 2.896050 1.121765 19 H 2.495273 5.567107 5.953751 3.921540 1.097799 16 17 18 19 16 H 0.000000 17 H 1.822575 0.000000 18 H 2.446414 3.976198 0.000000 19 H 3.871583 5.007364 1.757366 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 16 0 2.063354 -0.347907 -0.537662 2 8 0 1.272341 1.115986 -0.712027 3 8 0 3.140418 -0.202447 0.447452 4 6 0 -2.926737 -0.934152 -0.293590 5 6 0 -1.664456 -1.489180 -0.073264 6 6 0 -0.586634 -0.679146 0.322491 7 6 0 -0.789253 0.718812 0.345096 8 6 0 -2.062393 1.273896 0.178271 9 6 0 -3.139156 0.441300 -0.136399 10 1 0 -3.740021 -1.572241 -0.638578 11 1 0 -1.534165 -2.566722 -0.162378 12 1 0 -2.219680 2.341546 0.323448 13 1 0 -4.132017 0.862474 -0.279546 14 6 0 0.431692 1.592449 0.371646 15 6 0 0.758965 -1.209070 0.593448 16 1 0 0.993179 1.488939 1.322885 17 1 0 0.296574 2.653952 0.106634 18 1 0 1.047990 -0.935907 1.642354 19 1 0 0.840239 -2.303288 0.558176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4048088 0.6988498 0.5869234 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 342.2699437372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.019618 0.002945 0.008877 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710958199937E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020277276 -0.008718070 0.024145808 2 8 0.002360471 0.003321755 -0.000700742 3 8 0.003595912 0.000152917 -0.004838140 4 6 0.000646091 0.000636051 -0.004358515 5 6 -0.001182810 -0.003044251 0.008278616 6 6 -0.004846027 0.002410052 -0.013867689 7 6 0.001854723 0.006723975 -0.001838303 8 6 -0.002551927 -0.002673678 0.003233916 9 6 0.000698377 -0.000572875 0.000679756 10 1 -0.000726076 0.000064835 0.002289059 11 1 0.000992095 0.000345310 -0.000797117 12 1 0.000796288 0.000041818 -0.003032487 13 1 -0.000033849 -0.000236163 0.000181567 14 6 0.007607261 -0.008884190 0.000888183 15 6 0.011363113 0.007313659 -0.002561639 16 1 -0.000545164 0.004596029 0.000008227 17 1 -0.003744495 -0.000027184 0.001296680 18 1 0.001921046 -0.003392640 -0.004267976 19 1 0.002072248 0.001942651 -0.004739204 ------------------------------------------------------------------- Cartesian Forces: Max 0.024145808 RMS 0.005874365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051457505 RMS 0.012664667 Search for a saddle point. Step number 73 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 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 --- -0.05001 0.01140 0.01351 0.01680 0.02002 Eigenvalues --- 0.02373 0.02728 0.02748 0.03145 0.03707 Eigenvalues --- 0.04092 0.05223 0.06100 0.08403 0.08870 Eigenvalues --- 0.09110 0.10935 0.11035 0.11105 0.12943 Eigenvalues --- 0.13475 0.14586 0.15425 0.15747 0.17134 Eigenvalues --- 0.17668 0.18171 0.19905 0.22176 0.25819 Eigenvalues --- 0.27202 0.27472 0.27754 0.28159 0.28630 Eigenvalues --- 0.29072 0.29178 0.34043 0.35025 0.38582 Eigenvalues --- 0.43707 0.46061 0.49452 0.52064 0.52625 Eigenvalues --- 0.53124 0.68017 0.92419 1.64145 7.32729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D37 D36 D12 D24 1 0.36429 0.29685 0.25649 -0.25044 0.23585 D10 D35 D14 D11 D26 1 -0.22104 0.18905 0.18354 -0.18280 -0.18267 RFO step: Lambda0=3.252292167D-05 Lambda=-9.02544421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08198269 RMS(Int)= 0.00274653 Iteration 2 RMS(Cart)= 0.00328637 RMS(Int)= 0.00022582 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00022581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022581 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16160 0.00295 0.00000 0.00850 0.00850 3.17011 R2 2.77196 -0.00058 0.00000 0.00353 0.00353 2.77549 R3 2.74372 -0.03801 0.00000 0.00000 0.00000 2.74372 R4 3.77362 0.01351 0.00000 0.02703 0.02692 3.80054 R5 2.63883 0.00198 0.00000 0.00099 0.00100 2.63983 R6 2.64676 0.00314 0.00000 -0.00404 -0.00406 2.64270 R7 2.05937 -0.00015 0.00000 -0.00064 -0.00064 2.05873 R8 2.65537 -0.00187 0.00000 -0.00405 -0.00402 2.65135 R9 2.05799 -0.00022 0.00000 -0.00030 -0.00030 2.05769 R10 2.66970 -0.00912 0.00000 0.00012 0.00013 2.66984 R11 2.78045 0.00933 0.00000 0.02172 0.02172 2.80217 R12 2.64348 -0.00174 0.00000 0.00072 0.00070 2.64418 R13 2.83752 -0.01469 0.00000 0.00221 0.00221 2.83973 R14 2.63998 0.00182 0.00000 0.00095 0.00092 2.64089 R15 2.05771 -0.00029 0.00000 0.00041 0.00041 2.05812 R16 2.05594 -0.00009 0.00000 0.00079 0.00079 2.05673 R17 2.09652 -0.00052 0.00000 -0.00536 -0.00536 2.09116 R18 2.08323 -0.00038 0.00000 -0.00624 -0.00607 2.07715 R19 2.11983 -0.00442 0.00000 -0.00680 -0.00680 2.11302 R20 2.07454 -0.00194 0.00000 0.00462 0.00462 2.07916 A1 1.90751 0.00275 0.00000 0.00748 0.00748 1.91499 A2 2.07498 -0.03026 0.00000 -0.00546 -0.00492 2.07007 A3 2.61037 -0.03362 0.00000 -0.00208 -0.00271 2.60767 A4 2.10565 0.00045 0.00000 -0.00632 -0.00641 2.09924 A5 2.08498 0.00009 0.00000 0.00517 0.00509 2.09008 A6 2.09134 -0.00061 0.00000 0.00223 0.00215 2.09349 A7 2.10445 -0.00456 0.00000 -0.00068 -0.00069 2.10375 A8 2.08117 0.00339 0.00000 0.00467 0.00458 2.08576 A9 2.09631 0.00132 0.00000 -0.00296 -0.00307 2.09325 A10 2.05435 0.00405 0.00000 0.01508 0.01487 2.06922 A11 2.14806 0.01020 0.00000 -0.02632 -0.02666 2.12139 A12 2.07671 -0.01473 0.00000 0.01494 0.01466 2.09138 A13 2.11915 0.00502 0.00000 -0.01515 -0.01555 2.10359 A14 2.04811 -0.04283 0.00000 0.02108 0.02087 2.06898 A15 2.10747 0.03738 0.00000 -0.00058 -0.00081 2.10666 A16 2.08502 -0.00520 0.00000 0.00847 0.00828 2.09330 A17 2.09975 0.00241 0.00000 -0.00492 -0.00498 2.09478 A18 2.09792 0.00272 0.00000 -0.00279 -0.00284 2.09508 A19 2.08709 0.00120 0.00000 0.00385 0.00373 2.09083 A20 2.09880 -0.00085 0.00000 -0.00213 -0.00210 2.09670 A21 2.09706 -0.00035 0.00000 -0.00148 -0.00146 2.09560 A22 1.84073 -0.05146 0.00000 -0.00753 -0.00764 1.83309 A23 1.89263 0.00283 0.00000 0.00077 0.00073 1.89335 A24 1.95239 0.00667 0.00000 0.03547 0.03549 1.98788 A25 2.04466 0.01524 0.00000 -0.02317 -0.02326 2.02140 A26 1.93691 -0.00591 0.00000 -0.02567 -0.02540 1.91151 A27 1.89665 0.00737 0.00000 0.00933 0.00933 1.90599 A28 2.00510 0.00183 0.00000 -0.01880 -0.01880 1.98630 A29 1.82729 -0.00089 0.00000 -0.00712 -0.00712 1.82017 D1 -1.24019 0.00500 0.00000 -0.05502 -0.05519 -1.29537 D2 -0.95094 -0.02048 0.00000 -0.10971 -0.10954 -1.06048 D3 -1.26801 0.01437 0.00000 0.02660 0.02674 -1.24127 D4 0.82587 -0.00439 0.00000 0.06445 0.06460 0.89047 D5 0.01039 0.00166 0.00000 0.00260 0.00284 0.01323 D6 3.09832 0.00492 0.00000 0.02469 0.02512 3.12344 D7 3.09909 -0.00005 0.00000 0.02647 0.02643 3.12552 D8 -0.09616 0.00321 0.00000 0.04856 0.04871 -0.04745 D9 0.05638 -0.00225 0.00000 0.00132 0.00114 0.05752 D10 -3.10834 -0.00225 0.00000 0.01309 0.01275 -3.09560 D11 -3.03213 -0.00056 0.00000 -0.02272 -0.02258 -3.05472 D12 0.08633 -0.00056 0.00000 -0.01096 -0.01098 0.07535 D13 -0.11815 0.00320 0.00000 0.01808 0.01834 -0.09981 D14 3.12128 0.00982 0.00000 -0.02737 -0.02685 3.09443 D15 3.07757 -0.00015 0.00000 -0.00444 -0.00427 3.07330 D16 0.03381 0.00648 0.00000 -0.04988 -0.04946 -0.01565 D17 0.16483 -0.00726 0.00000 -0.04667 -0.04685 0.11798 D18 -2.83829 -0.00660 0.00000 -0.09023 -0.09056 -2.92885 D19 -3.07047 -0.01221 0.00000 -0.00554 -0.00485 -3.07533 D20 0.20959 -0.01156 0.00000 -0.04910 -0.04856 0.16103 D21 -2.13820 -0.00282 0.00000 0.17697 0.17684 -1.96136 D22 -0.09850 0.00227 0.00000 0.16290 0.16278 0.06428 D23 1.10242 0.00286 0.00000 0.13100 0.13112 1.23354 D24 -3.14106 0.00795 0.00000 0.11693 0.11705 -3.02401 D25 -0.10153 0.00754 0.00000 0.05210 0.05223 -0.04930 D26 3.00627 0.00563 0.00000 0.07743 0.07741 3.08367 D27 2.89692 0.00047 0.00000 0.09877 0.09855 2.99547 D28 -0.27847 -0.00144 0.00000 0.12410 0.12373 -0.15474 D29 0.88489 -0.02704 0.00000 -0.02917 -0.02886 0.85603 D30 -1.16914 -0.00314 0.00000 -0.04414 -0.04394 -1.21309 D31 2.84968 -0.01557 0.00000 -0.01991 -0.01960 2.83008 D32 -2.11921 -0.02374 0.00000 -0.07119 -0.07141 -2.19063 D33 2.10994 0.00016 0.00000 -0.08615 -0.08650 2.02344 D34 -0.15442 -0.01227 0.00000 -0.06192 -0.06216 -0.21658 D35 -0.01121 -0.00255 0.00000 -0.02765 -0.02805 -0.03926 D36 -3.12970 -0.00255 0.00000 -0.03939 -0.03963 3.11386 D37 -3.11904 -0.00064 0.00000 -0.05291 -0.05319 3.11096 D38 0.04565 -0.00063 0.00000 -0.06465 -0.06477 -0.01912 Item Value Threshold Converged? Maximum Force 0.045078 0.000450 NO RMS Force 0.011930 0.000300 NO Maximum Displacement 0.350825 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.398405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.096204 -0.433638 -0.407401 2 8 0 1.367619 1.042140 -0.732070 3 8 0 3.165617 -0.251217 0.582665 4 6 0 -2.948288 -0.917037 -0.222951 5 6 0 -1.687965 -1.477561 -0.001966 6 6 0 -0.585001 -0.660091 0.287382 7 6 0 -0.749738 0.741889 0.229349 8 6 0 -2.016746 1.300964 0.029347 9 6 0 -3.121688 0.469754 -0.173638 10 1 0 -3.792809 -1.562589 -0.461504 11 1 0 -1.570586 -2.559823 -0.026503 12 1 0 -2.142878 2.382695 0.039904 13 1 0 -4.112285 0.901468 -0.303631 14 6 0 0.475800 1.610864 0.262550 15 6 0 0.749651 -1.234238 0.583833 16 1 0 0.996282 1.614717 1.239095 17 1 0 0.339142 2.644692 -0.084907 18 1 0 1.004457 -1.038858 1.654903 19 1 0 0.792710 -2.329621 0.489933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.677547 0.000000 3 O 1.468725 2.575674 0.000000 4 C 5.070956 4.767036 6.202594 0.000000 5 C 3.946402 4.027225 5.040136 1.396938 0.000000 6 C 2.779004 2.783810 3.784377 2.431376 1.403036 7 C 3.144312 2.344712 4.054762 2.791099 2.420689 8 C 4.485081 3.478602 5.438044 2.418874 2.798085 9 C 5.300675 4.559973 6.373539 1.398459 2.424266 10 H 5.996494 5.786868 7.157492 1.089432 2.156102 11 H 4.255714 4.701597 5.303996 2.152998 1.088885 12 H 5.108975 3.836225 5.950815 3.406759 3.887194 13 H 6.351268 5.498426 7.421729 2.160638 3.410001 14 C 2.693423 1.451915 3.287086 4.283734 3.780240 15 C 1.853837 2.700996 2.608299 3.798193 2.518797 16 H 2.848953 2.085959 2.935750 4.909887 4.278738 17 H 3.559127 2.011158 4.101330 4.848934 4.594454 18 H 2.410665 3.187488 2.537851 4.377827 3.191679 19 H 2.469627 3.632160 3.155796 4.061855 2.668656 6 7 8 9 10 6 C 0.000000 7 C 1.412818 0.000000 8 C 2.441764 1.399241 0.000000 9 C 2.814937 2.421281 1.397501 0.000000 10 H 3.415460 3.879199 3.405183 2.159558 0.000000 11 H 2.163073 3.411826 3.886882 3.406743 2.474263 12 H 3.427356 2.160780 1.089111 2.159402 4.305689 13 H 3.902498 3.408263 2.159109 1.088374 2.489692 14 C 2.506621 1.502718 2.522540 3.799252 5.368062 15 C 1.482843 2.505774 3.793107 4.297047 4.672739 16 H 2.929329 2.197727 3.261943 4.501604 5.993556 17 H 3.451699 2.214740 2.714566 4.088468 5.908982 18 H 2.130717 2.877580 4.152694 4.758628 5.269463 19 H 2.174039 3.446915 4.613711 4.857915 4.745583 11 12 13 14 15 11 H 0.000000 12 H 4.975984 0.000000 13 H 4.303204 2.488095 0.000000 14 C 4.654662 2.739118 4.677000 0.000000 15 C 2.741019 4.663131 5.383981 2.876252 0.000000 16 H 5.061357 3.447053 5.383882 1.106597 2.933725 17 H 5.544136 2.498928 4.785590 1.099183 3.957503 18 H 3.430934 4.921480 5.812208 3.039597 1.118164 19 H 2.429994 5.570110 5.926943 3.959742 1.100243 16 17 18 19 16 H 0.000000 17 H 1.801572 0.000000 18 H 2.685969 4.127727 0.000000 19 H 4.020011 5.027918 1.751588 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 16 0 2.070135 -0.352024 -0.485500 2 8 0 1.311583 1.129272 -0.696511 3 8 0 3.157637 -0.217086 0.492396 4 6 0 -2.960977 -0.932899 -0.230343 5 6 0 -1.687517 -1.485119 -0.072893 6 6 0 -0.591575 -0.669764 0.247446 7 6 0 -0.779570 0.729960 0.285989 8 6 0 -2.059237 1.279232 0.149512 9 6 0 -3.155078 0.444433 -0.085544 10 1 0 -3.800179 -1.575664 -0.493887 11 1 0 -1.553675 -2.561228 -0.171614 12 1 0 -2.202122 2.355586 0.234431 13 1 0 -4.154919 0.866755 -0.166293 14 6 0 0.432571 1.615713 0.351711 15 6 0 0.758028 -1.239285 0.477754 16 1 0 0.973857 1.563989 1.315500 17 1 0 0.272200 2.667736 0.076516 18 1 0 1.032756 -1.110722 1.553992 19 1 0 0.816289 -2.325177 0.310488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4287292 0.6954035 0.5786339 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 341.8996281129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002378 0.000364 0.001884 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765893336330E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003108663 -0.001956444 0.001152944 2 8 0.001533317 0.005179747 0.003061066 3 8 -0.002138383 -0.000343853 -0.001977623 4 6 0.000687462 -0.000105488 -0.002030706 5 6 -0.000867076 -0.002446000 0.004635066 6 6 0.000954271 0.001604500 -0.008160680 7 6 0.000002953 0.003764821 0.001916579 8 6 -0.000932288 -0.001283820 0.001728415 9 6 0.000039588 0.000596229 0.000265008 10 1 -0.000263021 -0.000015863 0.001477252 11 1 0.000181713 0.000115343 -0.000185292 12 1 0.000052591 -0.000058482 -0.001002993 13 1 0.000145007 0.000019920 -0.000621018 14 6 0.006954301 -0.011307099 -0.002988230 15 6 0.001413203 0.005090710 0.006116045 16 1 -0.001915905 0.001501393 0.000808790 17 1 -0.002420843 0.001560992 -0.001012617 18 1 -0.001190493 -0.002289122 -0.000107917 19 1 0.000872266 0.000372517 -0.003074088 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307099 RMS 0.002889161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011474547 RMS 0.002653699 Search for a saddle point. Step number 74 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 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 --- -0.04087 0.00331 0.01214 0.01750 0.02356 Eigenvalues --- 0.02647 0.02746 0.03136 0.03493 0.03913 Eigenvalues --- 0.04667 0.05521 0.06533 0.08235 0.08871 Eigenvalues --- 0.09080 0.10949 0.11038 0.11113 0.12904 Eigenvalues --- 0.13428 0.14566 0.15394 0.15777 0.17228 Eigenvalues --- 0.17795 0.18696 0.20212 0.22148 0.25813 Eigenvalues --- 0.27218 0.27474 0.27771 0.28144 0.28629 Eigenvalues --- 0.29068 0.29175 0.33943 0.34882 0.38541 Eigenvalues --- 0.43179 0.46100 0.49246 0.52062 0.52619 Eigenvalues --- 0.53098 0.68028 0.93211 1.65156 7.34224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D24 D16 D2 D1 1 0.30019 0.28433 0.26637 -0.25885 -0.24357 D37 D14 D36 D20 D26 1 0.22189 0.21842 0.21364 -0.20659 -0.19836 RFO step: Lambda0=5.172370260D-05 Lambda=-4.06766637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11074620 RMS(Int)= 0.01875590 Iteration 2 RMS(Cart)= 0.02236987 RMS(Int)= 0.00094801 Iteration 3 RMS(Cart)= 0.00087231 RMS(Int)= 0.00047063 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00047063 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047063 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17011 -0.00041 0.00000 -0.01678 -0.01678 3.15333 R2 2.77549 -0.00293 0.00000 -0.00821 -0.00821 2.76728 R3 2.74372 -0.00603 0.00000 0.00000 0.00000 2.74372 R4 3.80054 0.00059 0.00000 -0.01249 -0.01250 3.78804 R5 2.63983 0.00052 0.00000 0.00454 0.00444 2.64427 R6 2.64270 0.00178 0.00000 -0.00181 -0.00207 2.64063 R7 2.05873 -0.00011 0.00000 -0.00023 -0.00023 2.05850 R8 2.65135 -0.00007 0.00000 -0.00359 -0.00342 2.64793 R9 2.05769 -0.00009 0.00000 -0.00124 -0.00124 2.05646 R10 2.66984 -0.00389 0.00000 -0.00372 -0.00345 2.66639 R11 2.80217 0.00034 0.00000 0.00411 0.00411 2.80627 R12 2.64418 -0.00058 0.00000 -0.00612 -0.00603 2.63816 R13 2.83973 -0.00402 0.00000 -0.00724 -0.00724 2.83248 R14 2.64089 0.00043 0.00000 0.00119 0.00101 2.64190 R15 2.05812 -0.00007 0.00000 0.00051 0.00051 2.05863 R16 2.05673 -0.00005 0.00000 -0.00051 -0.00051 2.05621 R17 2.09116 -0.00018 0.00000 -0.00680 -0.00680 2.08436 R18 2.07715 0.00245 0.00000 0.03222 0.03232 2.10947 R19 2.11302 -0.00077 0.00000 -0.00723 -0.00723 2.10579 R20 2.07916 -0.00007 0.00000 0.01494 0.01494 2.09410 A1 1.91499 -0.00006 0.00000 0.00042 0.00042 1.91541 A2 2.07007 -0.00295 0.00000 -0.00698 -0.00663 2.06344 A3 2.60767 -0.00099 0.00000 0.01550 0.01534 2.62301 A4 2.09924 0.00027 0.00000 0.00540 0.00489 2.10413 A5 2.09008 -0.00010 0.00000 -0.00476 -0.00475 2.08533 A6 2.09349 -0.00016 0.00000 0.00022 0.00023 2.09372 A7 2.10375 -0.00233 0.00000 -0.00378 -0.00374 2.10002 A8 2.08576 0.00133 0.00000 -0.00447 -0.00456 2.08120 A9 2.09325 0.00101 0.00000 0.00875 0.00865 2.10190 A10 2.06922 0.00222 0.00000 0.00236 0.00117 2.07038 A11 2.12139 0.00344 0.00000 0.00484 0.00290 2.12430 A12 2.09138 -0.00559 0.00000 -0.00230 -0.00418 2.08719 A13 2.10359 0.00127 0.00000 0.00793 0.00713 2.11072 A14 2.06898 -0.01147 0.00000 0.00446 0.00305 2.07203 A15 2.10666 0.01017 0.00000 -0.00482 -0.00623 2.10043 A16 2.09330 -0.00169 0.00000 -0.00143 -0.00150 2.09180 A17 2.09478 0.00097 0.00000 0.00542 0.00544 2.10022 A18 2.09508 0.00072 0.00000 -0.00394 -0.00392 2.09116 A19 2.09083 0.00037 0.00000 -0.00197 -0.00241 2.08841 A20 2.09670 -0.00018 0.00000 0.00264 0.00285 2.09954 A21 2.09560 -0.00019 0.00000 -0.00073 -0.00052 2.09508 A22 1.83309 -0.00626 0.00000 0.03405 0.03403 1.86712 A23 1.89335 0.00464 0.00000 0.03470 0.03449 1.92785 A24 1.98788 -0.00223 0.00000 -0.01577 -0.01661 1.97128 A25 2.02140 0.00078 0.00000 -0.02961 -0.02939 1.99200 A26 1.91151 0.00092 0.00000 0.00673 0.00610 1.91760 A27 1.90599 0.00020 0.00000 -0.01103 -0.01131 1.89468 A28 1.98630 0.00021 0.00000 -0.04325 -0.04352 1.94278 A29 1.82017 0.00017 0.00000 0.00579 0.00519 1.82536 D1 -1.29537 0.00439 0.00000 0.03521 0.03578 -1.25959 D2 -1.06048 -0.00439 0.00000 0.00587 0.00530 -1.05519 D3 -1.24127 0.00745 0.00000 0.01011 0.00918 -1.23208 D4 0.89047 0.00375 0.00000 0.02899 0.02935 0.91983 D5 0.01323 -0.00026 0.00000 0.01185 0.01182 0.02505 D6 3.12344 -0.00010 0.00000 0.03056 0.03032 -3.12943 D7 3.12552 0.00032 0.00000 0.04532 0.04536 -3.11231 D8 -0.04745 0.00048 0.00000 0.06403 0.06385 0.01640 D9 0.05752 -0.00036 0.00000 -0.05256 -0.05245 0.00507 D10 -3.09560 -0.00036 0.00000 -0.05934 -0.05926 3.12833 D11 -3.05472 -0.00094 0.00000 -0.08601 -0.08607 -3.14078 D12 0.07535 -0.00094 0.00000 -0.09279 -0.09287 -0.01752 D13 -0.09981 0.00083 0.00000 0.05279 0.05262 -0.04719 D14 3.09443 -0.00049 0.00000 -0.05486 -0.05526 3.03917 D15 3.07330 0.00066 0.00000 0.03424 0.03414 3.10744 D16 -0.01565 -0.00066 0.00000 -0.07341 -0.07373 -0.08938 D17 0.11798 -0.00079 0.00000 -0.07746 -0.07743 0.04056 D18 -2.92885 -0.00086 0.00000 -0.16776 -0.16810 -3.09695 D19 -3.07533 0.00078 0.00000 0.02850 0.02831 -3.04701 D20 0.16103 0.00071 0.00000 -0.06180 -0.06236 0.09867 D21 -1.96136 0.00331 0.00000 0.34318 0.34290 -1.61846 D22 0.06428 0.00378 0.00000 0.31701 0.31721 0.38149 D23 1.23354 0.00174 0.00000 0.23405 0.23384 1.46738 D24 -3.02401 0.00221 0.00000 0.20788 0.20816 -2.81585 D25 -0.04930 0.00046 0.00000 0.03827 0.03810 -0.01120 D26 3.08367 0.00106 0.00000 0.04541 0.04540 3.12907 D27 2.99547 -0.00067 0.00000 0.13106 0.13077 3.12624 D28 -0.15474 -0.00007 0.00000 0.13820 0.13807 -0.01667 D29 0.85603 0.00020 0.00000 0.00473 0.00454 0.86057 D30 -1.21309 -0.00019 0.00000 -0.05122 -0.05114 -1.26423 D31 2.83008 -0.00012 0.00000 -0.01774 -0.01809 2.81198 D32 -2.19063 0.00064 0.00000 -0.08645 -0.08633 -2.27696 D33 2.02344 0.00025 0.00000 -0.14241 -0.14201 1.88143 D34 -0.21658 0.00031 0.00000 -0.10892 -0.10897 -0.32555 D35 -0.03926 0.00021 0.00000 0.02733 0.02736 -0.01189 D36 3.11386 0.00021 0.00000 0.03408 0.03413 -3.13520 D37 3.11096 -0.00039 0.00000 0.02014 0.02005 3.13101 D38 -0.01912 -0.00039 0.00000 0.02689 0.02682 0.00770 Item Value Threshold Converged? Maximum Force 0.011475 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.553861 0.001800 NO RMS Displacement 0.121589 0.001200 NO Predicted change in Energy=-2.985856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191564 -0.372561 -0.323138 2 8 0 1.465780 1.087286 -0.678863 3 8 0 3.126791 -0.201676 0.790668 4 6 0 -2.963742 -0.912834 -0.126551 5 6 0 -1.696103 -1.482597 0.036144 6 6 0 -0.568965 -0.666027 0.198013 7 6 0 -0.733802 0.733894 0.135145 8 6 0 -1.998150 1.300702 -0.035479 9 6 0 -3.119715 0.475396 -0.159839 10 1 0 -3.834149 -1.560556 -0.223756 11 1 0 -1.597830 -2.566321 0.047583 12 1 0 -2.115578 2.383151 -0.071012 13 1 0 -4.105844 0.913771 -0.298913 14 6 0 0.478590 1.607732 0.249925 15 6 0 0.769426 -1.233876 0.500553 16 1 0 0.890523 1.639470 1.272621 17 1 0 0.330519 2.646192 -0.131873 18 1 0 0.906551 -1.248975 1.606319 19 1 0 0.833635 -2.297660 0.196843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668669 0.000000 3 O 1.464381 2.565132 0.000000 4 C 5.187266 4.891441 6.200131 0.000000 5 C 4.058968 4.136791 5.046818 1.399288 0.000000 6 C 2.824579 2.825457 3.771668 2.429241 1.401224 7 C 3.161018 2.371846 4.026063 2.784391 2.418400 8 C 4.520649 3.529632 5.404136 2.416693 2.800557 9 C 5.381021 4.655164 6.354583 1.397361 2.428748 10 H 6.142510 5.942006 7.164517 1.089312 2.155195 11 H 4.394261 4.823098 5.335332 2.151757 1.088231 12 H 5.119472 3.856796 5.908152 3.403819 3.889916 13 H 6.427487 5.587259 7.398812 2.161155 3.414922 14 C 2.680343 1.451914 3.252588 4.283063 3.784855 15 C 1.855481 2.695130 2.589744 3.799061 2.521184 16 H 2.878788 2.108108 2.936494 4.829834 4.238728 17 H 3.551470 2.004545 4.096410 4.849624 4.602426 18 H 2.478340 3.315556 2.586811 4.253821 3.048579 19 H 2.412542 3.553073 3.162964 4.054922 2.662654 6 7 8 9 10 6 C 0.000000 7 C 1.410994 0.000000 8 C 2.442358 1.396052 0.000000 9 C 2.817309 2.417937 1.398035 0.000000 10 H 3.411671 3.873689 3.404870 2.158611 0.000000 11 H 2.166174 3.412570 3.888576 3.407521 2.467045 12 H 3.429559 2.161448 1.089379 2.157709 4.304607 13 H 3.905408 3.404619 2.159047 1.088102 2.490333 14 C 2.504006 1.498886 2.511964 3.794455 5.372349 15 C 1.485016 2.503065 3.790896 4.299202 4.671643 16 H 2.932611 2.179988 3.189094 4.414636 5.899308 17 H 3.447998 2.204759 2.691159 4.076426 5.920273 18 H 2.121392 2.964267 4.199243 4.722667 5.091217 19 H 2.151630 3.413353 4.584887 4.842110 4.744305 11 12 13 14 15 11 H 0.000000 12 H 4.977891 0.000000 13 H 4.303630 2.484386 0.000000 14 C 4.666388 2.726533 4.669029 0.000000 15 C 2.753995 4.661847 5.387001 2.867426 0.000000 16 H 5.037985 3.375656 5.287725 1.102997 2.977729 17 H 5.560668 2.460952 4.765553 1.116286 3.955696 18 H 3.230632 5.013885 5.781996 3.191196 1.114338 19 H 2.450811 5.538916 5.912487 3.921856 1.108151 16 17 18 19 16 H 0.000000 17 H 1.816507 0.000000 18 H 2.907701 4.304120 0.000000 19 H 4.081853 4.980246 1.758317 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 16 0 2.131676 -0.329663 -0.461179 2 8 0 1.392720 1.153434 -0.658221 3 8 0 3.104308 -0.256546 0.631092 4 6 0 -3.013353 -0.906510 -0.139236 5 6 0 -1.740334 -1.483499 -0.072049 6 6 0 -0.609113 -0.680361 0.124765 7 6 0 -0.777369 0.718818 0.194703 8 6 0 -2.047368 1.293595 0.119244 9 6 0 -3.171727 0.478383 -0.041219 10 1 0 -3.885946 -1.546306 -0.265112 11 1 0 -1.640671 -2.563396 -0.162247 12 1 0 -2.166998 2.374327 0.185996 13 1 0 -4.162465 0.923532 -0.106376 14 6 0 0.437389 1.583599 0.346943 15 6 0 0.739401 -1.267821 0.328909 16 1 0 0.884051 1.524263 1.353708 17 1 0 0.275326 2.651758 0.066111 18 1 0 0.914304 -1.382444 1.423450 19 1 0 0.794214 -2.299457 -0.071992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4502410 0.6854464 0.5693317 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 341.4702878839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009440 0.003454 0.004359 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775781521297E-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 16 -0.009122566 -0.002945837 0.006877684 2 8 -0.002594289 0.007149331 0.005286296 3 8 0.003461386 0.000426297 0.000065877 4 6 0.000572350 -0.001130315 -0.000516760 5 6 -0.001550802 -0.001531417 0.000332017 6 6 0.001528588 0.004713322 -0.000475490 7 6 0.001310777 0.002233996 0.004271439 8 6 -0.002923016 -0.000455821 -0.001110751 9 6 0.000338789 -0.000159491 -0.000864742 10 1 -0.000085940 0.000073409 -0.000411276 11 1 0.000572016 -0.000000555 0.000558478 12 1 0.000187998 -0.000081014 -0.000245236 13 1 -0.000164779 -0.000122733 0.000710052 14 6 0.005573410 0.000701157 -0.011464809 15 6 -0.001747411 -0.007488418 -0.004299289 16 1 0.001270837 0.000431561 0.000180210 17 1 -0.000282490 -0.003869063 0.002353144 18 1 0.003173119 0.001734423 -0.002019717 19 1 0.000482023 0.000321166 0.000772874 ------------------------------------------------------------------- Cartesian Forces: Max 0.011464809 RMS 0.003209319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017437185 RMS 0.003781457 Search for a saddle point. Step number 75 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 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 --- -0.04289 0.00741 0.01264 0.01677 0.02321 Eigenvalues --- 0.02637 0.02752 0.03138 0.03612 0.03878 Eigenvalues --- 0.04657 0.05415 0.06456 0.08218 0.08885 Eigenvalues --- 0.09010 0.10954 0.11038 0.11117 0.12503 Eigenvalues --- 0.13483 0.14540 0.15319 0.15794 0.16939 Eigenvalues --- 0.17753 0.18820 0.20508 0.22096 0.25753 Eigenvalues --- 0.27226 0.27469 0.27746 0.28111 0.28615 Eigenvalues --- 0.28993 0.29170 0.32955 0.34757 0.38353 Eigenvalues --- 0.39534 0.46061 0.48511 0.52021 0.52552 Eigenvalues --- 0.53091 0.68041 0.92733 1.66701 7.35996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D24 D16 D14 D38 1 0.31971 -0.27129 -0.24590 -0.23541 -0.23067 D28 D4 D31 D1 D37 1 0.22673 -0.22092 0.21896 0.21817 -0.20999 RFO step: Lambda0=1.271691727D-04 Lambda=-1.98582852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02734474 RMS(Int)= 0.00040491 Iteration 2 RMS(Cart)= 0.00047174 RMS(Int)= 0.00011983 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011983 Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15333 0.00122 0.00000 0.02263 0.02263 3.17596 R2 2.76728 0.00231 0.00000 0.00501 0.00501 2.77229 R3 2.74372 -0.01744 0.00000 0.00000 0.00000 2.74372 R4 3.78804 0.00009 0.00000 0.01230 0.01215 3.80020 R5 2.64427 -0.00101 0.00000 -0.00747 -0.00749 2.63678 R6 2.64063 0.00044 0.00000 0.00430 0.00429 2.64492 R7 2.05850 0.00006 0.00000 -0.00013 -0.00013 2.05837 R8 2.64793 0.00125 0.00000 0.00925 0.00924 2.65717 R9 2.05646 0.00006 0.00000 -0.00011 -0.00011 2.05635 R10 2.66639 0.00289 0.00000 -0.00257 -0.00256 2.66383 R11 2.80627 0.00267 0.00000 0.00007 0.00007 2.80634 R12 2.63816 0.00241 0.00000 0.00919 0.00921 2.64737 R13 2.83248 -0.00001 0.00000 0.00591 0.00591 2.83840 R14 2.64190 0.00074 0.00000 -0.00362 -0.00361 2.63829 R15 2.05863 -0.00009 0.00000 -0.00084 -0.00084 2.05779 R16 2.05621 0.00001 0.00000 0.00074 0.00074 2.05695 R17 2.08436 0.00065 0.00000 0.00666 0.00666 2.09102 R18 2.10947 -0.00148 0.00000 -0.02233 -0.02225 2.08723 R19 2.10579 -0.00164 0.00000 -0.00145 -0.00145 2.10434 R20 2.09410 -0.00049 0.00000 -0.00162 -0.00162 2.09248 A1 1.91541 0.00108 0.00000 -0.00687 -0.00687 1.90854 A2 2.06344 -0.01123 0.00000 -0.01609 -0.01614 2.04731 A3 2.62301 -0.01309 0.00000 -0.02591 -0.02599 2.59702 A4 2.10413 -0.00014 0.00000 -0.00507 -0.00512 2.09901 A5 2.08533 0.00022 0.00000 0.00690 0.00692 2.09225 A6 2.09372 -0.00007 0.00000 -0.00182 -0.00179 2.09193 A7 2.10002 0.00060 0.00000 -0.00056 -0.00064 2.09937 A8 2.08120 0.00038 0.00000 0.00931 0.00931 2.09050 A9 2.10190 -0.00097 0.00000 -0.00859 -0.00859 2.09331 A10 2.07038 0.00026 0.00000 0.00898 0.00894 2.07932 A11 2.12430 -0.00493 0.00000 -0.03432 -0.03432 2.08998 A12 2.08719 0.00479 0.00000 0.02470 0.02466 2.11186 A13 2.11072 -0.00149 0.00000 -0.01120 -0.01129 2.09943 A14 2.07203 -0.00354 0.00000 0.00234 0.00226 2.07429 A15 2.10043 0.00502 0.00000 0.00878 0.00869 2.10912 A16 2.09180 0.00002 0.00000 0.00253 0.00247 2.09427 A17 2.10022 -0.00016 0.00000 -0.00497 -0.00503 2.09519 A18 2.09116 0.00014 0.00000 0.00246 0.00240 2.09356 A19 2.08841 0.00081 0.00000 0.00597 0.00584 2.09425 A20 2.09954 -0.00056 0.00000 -0.00568 -0.00577 2.09377 A21 2.09508 -0.00024 0.00000 0.00014 0.00005 2.09513 A22 1.86712 -0.00995 0.00000 0.01010 0.00988 1.87699 A23 1.92785 -0.00301 0.00000 -0.01297 -0.01291 1.91494 A24 1.97128 0.00229 0.00000 -0.00784 -0.00784 1.96344 A25 1.99200 0.00278 0.00000 0.00589 0.00550 1.99751 A26 1.91760 -0.00238 0.00000 -0.01137 -0.01124 1.90636 A27 1.89468 0.00488 0.00000 0.01570 0.01563 1.91031 A28 1.94278 0.00123 0.00000 0.00891 0.00885 1.95162 A29 1.82536 -0.00051 0.00000 -0.00071 -0.00085 1.82451 D1 -1.25959 -0.00159 0.00000 -0.00445 -0.00481 -1.26440 D2 -1.05519 -0.00514 0.00000 -0.02217 -0.02180 -1.07699 D3 -1.23208 0.00232 0.00000 0.02393 0.02418 -1.20790 D4 0.91983 -0.00314 0.00000 0.01291 0.01302 0.93285 D5 0.02505 0.00012 0.00000 -0.02411 -0.02397 0.00107 D6 -3.12943 0.00143 0.00000 -0.01024 -0.00999 -3.13941 D7 -3.11231 -0.00065 0.00000 -0.02805 -0.02805 -3.14036 D8 0.01640 0.00066 0.00000 -0.01418 -0.01406 0.00234 D9 0.00507 -0.00066 0.00000 0.02480 0.02481 0.02988 D10 3.12833 -0.00016 0.00000 0.05203 0.05191 -3.10295 D11 -3.14078 0.00011 0.00000 0.02878 0.02890 -3.11188 D12 -0.01752 0.00061 0.00000 0.05601 0.05600 0.03848 D13 -0.04719 0.00142 0.00000 0.02150 0.02159 -0.02560 D14 3.03917 0.00416 0.00000 0.00884 0.00907 3.04825 D15 3.10744 0.00008 0.00000 0.00733 0.00745 3.11489 D16 -0.08938 0.00282 0.00000 -0.00533 -0.00507 -0.09445 D17 0.04056 -0.00250 0.00000 -0.02103 -0.02099 0.01957 D18 -3.09695 -0.00140 0.00000 0.00313 0.00295 -3.09400 D19 -3.04701 -0.00487 0.00000 -0.00674 -0.00639 -3.05340 D20 0.09867 -0.00377 0.00000 0.01742 0.01755 0.11621 D21 -1.61846 -0.00444 0.00000 -0.00803 -0.00809 -1.62655 D22 0.38149 -0.00154 0.00000 0.00514 0.00520 0.38669 D23 1.46738 -0.00182 0.00000 -0.02132 -0.02137 1.44601 D24 -2.81585 0.00108 0.00000 -0.00814 -0.00809 -2.82394 D25 -0.01120 0.00196 0.00000 0.02230 0.02224 0.01103 D26 3.12907 0.00108 0.00000 0.04338 0.04322 -3.11089 D27 3.12624 0.00082 0.00000 -0.00227 -0.00220 3.12404 D28 -0.01667 -0.00006 0.00000 0.01881 0.01878 0.00211 D29 0.86057 -0.01050 0.00000 -0.03322 -0.03334 0.82723 D30 -1.26423 -0.00132 0.00000 -0.01907 -0.01909 -1.28332 D31 2.81198 -0.00239 0.00000 -0.00148 -0.00142 2.81056 D32 -2.27696 -0.00939 0.00000 -0.00916 -0.00922 -2.28618 D33 1.88143 -0.00021 0.00000 0.00499 0.00503 1.88646 D34 -0.32555 -0.00127 0.00000 0.02259 0.02270 -0.30285 D35 -0.01189 -0.00035 0.00000 -0.02382 -0.02393 -0.03582 D36 -3.13520 -0.00086 0.00000 -0.05092 -0.05099 3.09700 D37 3.13101 0.00052 0.00000 -0.04478 -0.04489 3.08612 D38 0.00770 0.00002 0.00000 -0.07188 -0.07195 -0.06424 Item Value Threshold Converged? Maximum Force 0.013614 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.112243 0.001800 NO RMS Displacement 0.027385 0.001200 NO Predicted change in Energy=-9.573909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179526 -0.382954 -0.286951 2 8 0 1.482344 1.094560 -0.681235 3 8 0 3.096511 -0.201483 0.843707 4 6 0 -2.959172 -0.919035 -0.125543 5 6 0 -1.691609 -1.478469 0.039537 6 6 0 -0.564821 -0.650426 0.187340 7 6 0 -0.729588 0.748576 0.135155 8 6 0 -2.004002 1.303960 -0.038090 9 6 0 -3.119330 0.471242 -0.146659 10 1 0 -3.827636 -1.566733 -0.238290 11 1 0 -1.575946 -2.560397 0.052727 12 1 0 -2.123282 2.384174 -0.106553 13 1 0 -4.114416 0.902515 -0.239517 14 6 0 0.485994 1.625555 0.231666 15 6 0 0.759808 -1.254148 0.481036 16 1 0 0.900977 1.662678 1.256753 17 1 0 0.337013 2.655674 -0.137941 18 1 0 0.922552 -1.273480 1.582480 19 1 0 0.804576 -2.317299 0.174767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.680645 0.000000 3 O 1.467031 2.571130 0.000000 4 C 5.169106 4.908200 6.174595 0.000000 5 C 4.036389 4.148971 5.020306 1.395326 0.000000 6 C 2.797845 2.826709 3.746695 2.429601 1.406112 7 C 3.149837 2.383031 4.005457 2.796415 2.427830 8 C 4.517689 3.551351 5.390654 2.421095 2.800986 9 C 5.369097 4.674366 6.330092 1.399631 2.423722 10 H 6.122883 5.956053 7.139918 1.089244 2.155827 11 H 4.354333 4.821882 5.293579 2.153872 1.088173 12 H 5.118955 3.872196 5.902106 3.407383 3.889433 13 H 6.424047 5.617447 7.374934 2.160005 3.408364 14 C 2.677895 1.451915 3.244605 4.297873 3.796556 15 C 1.834225 2.718337 2.588400 3.782995 2.500937 16 H 2.863969 2.101557 2.909651 4.845279 4.250872 17 H 3.556728 2.010977 4.091675 4.862461 4.608463 18 H 2.422353 3.323460 2.533981 4.255673 3.042454 19 H 2.417719 3.582302 3.190160 4.026305 2.636829 6 7 8 9 10 6 C 0.000000 7 C 1.409638 0.000000 8 C 2.437557 1.400927 0.000000 9 C 2.809842 2.422231 1.396124 0.000000 10 H 3.415661 3.885617 3.406846 2.159499 0.000000 11 H 2.165290 3.416493 3.889053 3.407730 2.478339 12 H 3.424028 2.162403 1.088934 2.157087 4.304862 13 H 3.897878 3.408979 2.157679 1.088492 2.485846 14 C 2.507244 1.502014 2.525129 3.804462 5.386926 15 C 1.485052 2.519690 3.801585 4.291700 4.654007 16 H 2.939840 2.179978 3.200656 4.421759 5.918110 17 H 3.442297 2.202098 2.705079 4.088780 5.931533 18 H 2.132344 2.985469 4.223051 4.729776 5.095633 19 H 2.157284 3.428531 4.587694 4.824554 4.710770 11 12 13 14 15 11 H 0.000000 12 H 4.977321 0.000000 13 H 4.303602 2.485479 0.000000 14 C 4.669670 2.738288 4.680660 0.000000 15 C 2.710255 4.679194 5.378517 2.903420 0.000000 16 H 5.041744 3.394894 5.288746 1.106523 3.021512 17 H 5.559061 2.475429 4.785300 1.104513 3.981029 18 H 3.199811 5.050581 5.781493 3.227954 1.113570 19 H 2.396013 5.545750 5.893667 3.956113 1.107292 16 17 18 19 16 H 0.000000 17 H 1.802572 0.000000 18 H 2.954249 4.329082 0.000000 19 H 4.125555 5.004684 1.756455 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 16 0 2.121162 -0.340561 -0.445631 2 8 0 1.407288 1.163732 -0.673787 3 8 0 3.081764 -0.260071 0.660238 4 6 0 -3.006569 -0.913909 -0.133692 5 6 0 -1.732843 -1.480130 -0.070850 6 6 0 -0.602062 -0.663919 0.108828 7 6 0 -0.770368 0.733106 0.192940 8 6 0 -2.051256 1.296017 0.121867 9 6 0 -3.169035 0.471576 -0.019658 10 1 0 -3.878053 -1.552556 -0.271891 11 1 0 -1.615504 -2.558072 -0.162467 12 1 0 -2.174385 2.377348 0.158474 13 1 0 -4.167503 0.904814 -0.033173 14 6 0 0.447062 1.603214 0.322645 15 6 0 0.733803 -1.285863 0.293301 16 1 0 0.902059 1.547335 1.329744 17 1 0 0.282449 2.662381 0.056157 18 1 0 0.939831 -1.406227 1.381006 19 1 0 0.767697 -2.315895 -0.111645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4271251 0.6894949 0.5705282 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 341.4376665205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 0.000133 0.000463 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783300902698E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 16 -0.000001608 0.001354949 -0.001836845 2 8 -0.004373010 0.003392675 0.007849747 3 8 0.000796075 0.000375972 -0.000389693 4 6 -0.000150675 0.000194995 0.000019102 5 6 0.000663590 0.000383194 -0.001541142 6 6 -0.001399185 0.000605277 0.002734881 7 6 0.001117008 0.000630074 0.000448771 8 6 0.000696201 -0.001185563 -0.001398364 9 6 -0.000486168 0.000066877 0.000682355 10 1 -0.000044471 -0.000027881 0.000346679 11 1 -0.000147959 -0.000059448 0.000448527 12 1 -0.000101565 0.000152995 0.001153115 13 1 0.000103524 0.000058641 -0.001064156 14 6 0.005451824 -0.005042973 -0.006658253 15 6 -0.002206419 -0.002148969 -0.000155405 16 1 0.000447043 0.000461189 -0.000250950 17 1 -0.000818441 0.000233639 -0.000632752 18 1 -0.000299820 -0.000070797 0.000634664 19 1 0.000754055 0.000625154 -0.000390281 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849747 RMS 0.002020423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007068039 RMS 0.001763849 Search for a saddle point. Step number 76 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 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 --- -0.02679 0.00414 0.01136 0.01986 0.02307 Eigenvalues --- 0.02631 0.02749 0.03154 0.03439 0.03950 Eigenvalues --- 0.04646 0.05233 0.06474 0.08081 0.08890 Eigenvalues --- 0.08969 0.10954 0.11037 0.11118 0.12655 Eigenvalues --- 0.13438 0.14542 0.15300 0.15792 0.16975 Eigenvalues --- 0.17971 0.18612 0.20516 0.22099 0.25709 Eigenvalues --- 0.27214 0.27464 0.27734 0.28146 0.28622 Eigenvalues --- 0.29002 0.29168 0.32869 0.34771 0.38339 Eigenvalues --- 0.39402 0.46089 0.48538 0.52033 0.52554 Eigenvalues --- 0.53089 0.68047 0.92855 1.66173 7.37260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D24 D14 D16 D4 1 0.33756 -0.31124 -0.27383 -0.27231 -0.22874 D31 D1 D28 D19 D23 1 0.22277 0.20999 0.19958 0.19530 -0.18943 RFO step: Lambda0=3.737809172D-04 Lambda=-3.36151422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371505 RMS(Int)= 0.00098576 Iteration 2 RMS(Cart)= 0.00093120 RMS(Int)= 0.00011407 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00011407 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17596 -0.00171 0.00000 -0.00240 -0.00240 3.17356 R2 2.77229 0.00024 0.00000 -0.00095 -0.00095 2.77134 R3 2.74372 -0.00459 0.00000 0.00000 0.00000 2.74372 R4 3.80020 -0.00314 0.00000 0.02354 0.02341 3.82361 R5 2.63678 -0.00029 0.00000 0.00281 0.00280 2.63958 R6 2.64492 -0.00095 0.00000 -0.00156 -0.00157 2.64335 R7 2.05837 0.00002 0.00000 0.00019 0.00019 2.05856 R8 2.65717 -0.00002 0.00000 -0.00416 -0.00417 2.65300 R9 2.05635 0.00005 0.00000 -0.00012 -0.00012 2.05623 R10 2.66383 0.00120 0.00000 0.00292 0.00293 2.66676 R11 2.80634 -0.00090 0.00000 0.00008 0.00008 2.80642 R12 2.64737 0.00002 0.00000 -0.00331 -0.00330 2.64407 R13 2.83840 0.00154 0.00000 -0.00419 -0.00419 2.83421 R14 2.63829 -0.00020 0.00000 0.00210 0.00211 2.64040 R15 2.05779 0.00009 0.00000 0.00045 0.00045 2.05824 R16 2.05695 0.00002 0.00000 -0.00014 -0.00014 2.05681 R17 2.09102 -0.00005 0.00000 0.00087 0.00087 2.09190 R18 2.08723 0.00195 0.00000 0.00147 0.00165 2.08888 R19 2.10434 0.00059 0.00000 -0.00008 -0.00008 2.10426 R20 2.09248 -0.00046 0.00000 -0.00344 -0.00344 2.08904 A1 1.90854 -0.00051 0.00000 0.00078 0.00078 1.90932 A2 2.04731 0.00363 0.00000 -0.00908 -0.00872 2.03858 A3 2.59702 0.00455 0.00000 -0.02098 -0.02116 2.57586 A4 2.09901 -0.00042 0.00000 0.00154 0.00150 2.10051 A5 2.09225 0.00019 0.00000 -0.00193 -0.00192 2.09033 A6 2.09193 0.00023 0.00000 0.00039 0.00041 2.09234 A7 2.09937 0.00080 0.00000 -0.00231 -0.00236 2.09701 A8 2.09050 -0.00050 0.00000 -0.00103 -0.00103 2.08947 A9 2.09331 -0.00030 0.00000 0.00335 0.00335 2.09666 A10 2.07932 0.00017 0.00000 0.00170 0.00162 2.08094 A11 2.08998 -0.00251 0.00000 0.01411 0.01407 2.10404 A12 2.11186 0.00235 0.00000 -0.01457 -0.01463 2.09722 A13 2.09943 -0.00200 0.00000 -0.00067 -0.00071 2.09872 A14 2.07429 0.00707 0.00000 -0.00978 -0.00982 2.06447 A15 2.10912 -0.00507 0.00000 0.01003 0.00999 2.11911 A16 2.09427 0.00182 0.00000 0.00020 0.00020 2.09447 A17 2.09519 -0.00096 0.00000 0.00017 0.00017 2.09536 A18 2.09356 -0.00086 0.00000 -0.00045 -0.00046 2.09310 A19 2.09425 -0.00037 0.00000 -0.00110 -0.00113 2.09312 A20 2.09377 0.00024 0.00000 0.00184 0.00183 2.09561 A21 2.09513 0.00013 0.00000 -0.00066 -0.00067 2.09446 A22 1.87699 0.00569 0.00000 -0.01366 -0.01355 1.86344 A23 1.91494 -0.00156 0.00000 -0.00329 -0.00337 1.91157 A24 1.96344 0.00054 0.00000 0.00554 0.00553 1.96897 A25 1.99751 -0.00410 0.00000 0.00429 0.00459 2.00210 A26 1.90636 -0.00006 0.00000 -0.00789 -0.00809 1.89828 A27 1.91031 -0.00063 0.00000 0.00193 0.00191 1.91223 A28 1.95162 0.00121 0.00000 0.00923 0.00921 1.96083 A29 1.82451 0.00011 0.00000 0.00051 0.00048 1.82500 D1 -1.26440 -0.00254 0.00000 -0.00273 -0.00221 -1.26661 D2 -1.07699 0.00015 0.00000 0.03045 0.02993 -1.04706 D3 -1.20790 -0.00319 0.00000 -0.03363 -0.03392 -1.24182 D4 0.93285 0.00010 0.00000 -0.03743 -0.03759 0.89526 D5 0.00107 0.00006 0.00000 0.01637 0.01640 0.01748 D6 -3.13941 -0.00037 0.00000 0.00497 0.00504 -3.13438 D7 -3.14036 0.00022 0.00000 0.01845 0.01844 -3.12191 D8 0.00234 -0.00021 0.00000 0.00705 0.00708 0.00942 D9 0.02988 0.00001 0.00000 0.00136 0.00135 0.03123 D10 -3.10295 -0.00031 0.00000 -0.00823 -0.00826 -3.11122 D11 -3.11188 -0.00015 0.00000 -0.00072 -0.00069 -3.11257 D12 0.03848 -0.00047 0.00000 -0.01031 -0.01031 0.02817 D13 -0.02560 -0.00042 0.00000 -0.02495 -0.02498 -0.05058 D14 3.04825 -0.00020 0.00000 -0.00485 -0.00470 3.04355 D15 3.11489 0.00002 0.00000 -0.01353 -0.01357 3.10132 D16 -0.09445 0.00023 0.00000 0.00657 0.00671 -0.08774 D17 0.01957 0.00066 0.00000 0.01611 0.01613 0.03570 D18 -3.09400 0.00090 0.00000 0.03286 0.03275 -3.06125 D19 -3.05340 0.00064 0.00000 -0.00541 -0.00522 -3.05862 D20 0.11621 0.00088 0.00000 0.01134 0.01140 0.12762 D21 -1.62655 0.00020 0.00000 -0.08500 -0.08500 -1.71155 D22 0.38669 0.00064 0.00000 -0.07784 -0.07782 0.30888 D23 1.44601 0.00033 0.00000 -0.06384 -0.06387 1.38214 D24 -2.82394 0.00077 0.00000 -0.05668 -0.05669 -2.88062 D25 0.01103 -0.00058 0.00000 0.00141 0.00146 0.01250 D26 -3.11089 -0.00061 0.00000 0.00602 0.00605 -3.10484 D27 3.12404 -0.00063 0.00000 -0.01600 -0.01602 3.10802 D28 0.00211 -0.00066 0.00000 -0.01139 -0.01143 -0.00932 D29 0.82723 0.00149 0.00000 0.03841 0.03840 0.86563 D30 -1.28332 -0.00072 0.00000 0.04827 0.04828 -1.23503 D31 2.81056 0.00232 0.00000 0.05085 0.05087 2.86143 D32 -2.28618 0.00168 0.00000 0.05543 0.05541 -2.23077 D33 1.88646 -0.00053 0.00000 0.06530 0.06529 1.95175 D34 -0.30285 0.00251 0.00000 0.06788 0.06788 -0.23497 D35 -0.03582 0.00022 0.00000 -0.01021 -0.01024 -0.04606 D36 3.09700 0.00055 0.00000 -0.00059 -0.00062 3.09638 D37 3.08612 0.00025 0.00000 -0.01480 -0.01481 3.07131 D38 -0.06424 0.00057 0.00000 -0.00519 -0.00519 -0.06943 Item Value Threshold Converged? Maximum Force 0.007068 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.180568 0.001800 NO RMS Displacement 0.043853 0.001200 NO Predicted change in Energy= 1.392771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.154915 -0.390014 -0.337071 2 8 0 1.444316 1.086054 -0.706635 3 8 0 3.118663 -0.207209 0.753105 4 6 0 -2.959242 -0.919010 -0.147653 5 6 0 -1.691896 -1.480424 0.024743 6 6 0 -0.573128 -0.652616 0.209239 7 6 0 -0.736183 0.748129 0.156547 8 6 0 -2.006284 1.303176 -0.034439 9 6 0 -3.121259 0.470331 -0.158851 10 1 0 -3.825686 -1.567477 -0.271906 11 1 0 -1.576736 -2.562422 0.025040 12 1 0 -2.123943 2.383411 -0.108921 13 1 0 -4.114433 0.902716 -0.265129 14 6 0 0.487474 1.610138 0.251407 15 6 0 0.756627 -1.238003 0.516780 16 1 0 0.937221 1.607179 1.262906 17 1 0 0.340764 2.657722 -0.069417 18 1 0 0.939091 -1.192805 1.614327 19 1 0 0.809218 -2.314366 0.270320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679376 0.000000 3 O 1.466531 2.570371 0.000000 4 C 5.144931 4.870736 6.185383 0.000000 5 C 4.014706 4.117955 5.029222 1.396807 0.000000 6 C 2.794572 2.816360 3.758125 2.427319 1.403905 7 C 3.146025 2.369357 4.016017 2.795332 2.428417 8 C 4.502672 3.522163 5.400609 2.420549 2.801923 9 C 5.348829 4.639360 6.342504 1.398800 2.425331 10 H 6.095757 5.916345 7.150172 1.089345 2.156069 11 H 4.333093 4.793066 5.303195 2.154518 1.088109 12 H 5.104172 3.843550 5.910950 3.406642 3.890212 13 H 6.401645 5.579269 7.388262 2.160314 3.410582 14 C 2.669696 1.451914 3.236913 4.293681 3.788484 15 C 1.844818 2.714940 2.587972 3.788260 2.509211 16 H 2.833988 2.099479 2.882809 4.853219 4.240118 17 H 3.556891 2.023367 4.074444 4.867152 4.611380 18 H 2.435294 3.291704 2.542369 4.286786 3.087328 19 H 2.425480 3.594530 3.163342 4.040175 2.647894 6 7 8 9 10 6 C 0.000000 7 C 1.411187 0.000000 8 C 2.436891 1.399182 0.000000 9 C 2.808820 2.421825 1.397240 0.000000 10 H 3.412858 3.884666 3.406943 2.159088 0.000000 11 H 2.165298 3.418124 3.889845 3.408366 2.477068 12 H 3.423991 2.161134 1.089173 2.158010 4.304882 13 H 3.896784 3.407974 2.158212 1.088415 2.487022 14 C 2.499342 1.499798 2.528787 3.806630 5.382792 15 C 1.485096 2.510572 3.794089 4.291024 4.661349 16 H 2.915141 2.182265 3.231060 4.448042 5.926160 17 H 3.445458 2.203955 2.710102 4.096130 5.937391 18 H 2.133748 2.949388 4.198045 4.732507 5.138224 19 H 2.162412 3.432213 4.594186 4.836050 4.725906 11 12 13 14 15 11 H 0.000000 12 H 4.977815 0.000000 13 H 4.304799 2.485741 0.000000 14 C 4.660736 2.747233 4.684529 0.000000 15 C 2.727724 4.669457 5.377852 2.873112 0.000000 16 H 5.023730 3.443135 5.324507 1.106984 2.946927 17 H 5.561980 2.480240 4.792404 1.105388 3.961469 18 H 3.275831 5.014088 5.784606 3.149286 1.113528 19 H 2.411321 5.551250 5.905817 3.937717 1.105471 16 17 18 19 16 H 0.000000 17 H 1.798468 0.000000 18 H 2.821952 4.244943 0.000000 19 H 4.047238 5.005650 1.755312 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 16 0 2.105460 -0.341990 -0.464244 2 8 0 1.379044 1.156688 -0.680095 3 8 0 3.103720 -0.249711 0.606117 4 6 0 -2.998296 -0.914412 -0.157116 5 6 0 -1.724431 -1.481572 -0.075461 6 6 0 -0.602573 -0.666744 0.144629 7 6 0 -0.771196 0.732303 0.220026 8 6 0 -2.048403 1.294729 0.119393 9 6 0 -3.164497 0.469654 -0.041436 10 1 0 -3.866504 -1.554426 -0.309659 11 1 0 -1.606281 -2.558787 -0.173582 12 1 0 -2.171464 2.376658 0.143580 13 1 0 -4.161819 0.904053 -0.077393 14 6 0 0.452476 1.589626 0.350483 15 6 0 0.738142 -1.269243 0.356730 16 1 0 0.934968 1.500825 1.342818 17 1 0 0.292441 2.660393 0.127480 18 1 0 0.956163 -1.319103 1.447567 19 1 0 0.785694 -2.319635 0.015437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4364888 0.6910335 0.5732485 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 341.6797159076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001355 -0.001154 -0.000639 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781000647003E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002601053 -0.000780005 0.000445807 2 8 -0.002950598 0.004510794 0.007115352 3 8 0.001496295 0.000470846 -0.000551485 4 6 -0.000077479 -0.000182606 0.000101360 5 6 -0.000207114 0.000175226 0.000146823 6 6 0.000326357 0.000559618 0.001135796 7 6 -0.000147813 -0.000224944 0.000646955 8 6 0.000166515 -0.000477334 -0.001451222 9 6 -0.000024222 0.000086883 0.000185761 10 1 -0.000002935 0.000014598 0.000040185 11 1 0.000019356 -0.000004703 0.000404076 12 1 -0.000187318 0.000091017 0.001367948 13 1 0.000094604 -0.000005408 -0.000803786 14 6 0.005137487 -0.003047648 -0.005562907 15 6 -0.001213311 -0.001480218 -0.001299324 16 1 0.000003636 0.000671144 -0.000004890 17 1 -0.000390559 -0.000788014 -0.001344968 18 1 0.000131499 0.000044749 -0.000043683 19 1 0.000426652 0.000366005 -0.000527799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115352 RMS 0.001742814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007118068 RMS 0.001078696 Search for a saddle point. Step number 77 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 74 75 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 --- -0.00584 0.00522 0.01205 0.01836 0.02181 Eigenvalues --- 0.02625 0.02742 0.03106 0.03278 0.03885 Eigenvalues --- 0.04649 0.05136 0.06420 0.07995 0.08894 Eigenvalues --- 0.08969 0.10953 0.11037 0.11115 0.12676 Eigenvalues --- 0.13396 0.14526 0.15286 0.15780 0.16968 Eigenvalues --- 0.17913 0.18519 0.20408 0.22103 0.25740 Eigenvalues --- 0.27210 0.27463 0.27729 0.28133 0.28622 Eigenvalues --- 0.29003 0.29168 0.33010 0.34751 0.38328 Eigenvalues --- 0.39386 0.46076 0.48553 0.52020 0.52552 Eigenvalues --- 0.53082 0.68046 0.92561 1.64875 7.35515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D14 D19 D24 D2 1 0.39709 0.36651 -0.31124 0.29170 -0.23361 D1 D33 D32 D20 D27 1 -0.21294 0.20104 0.17810 -0.16294 -0.16261 RFO step: Lambda0=1.074770380D-03 Lambda=-8.33824289D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08541039 RMS(Int)= 0.00372935 Iteration 2 RMS(Cart)= 0.00513132 RMS(Int)= 0.00051054 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00051052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051052 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17356 -0.00022 0.00000 0.01202 0.01202 3.18558 R2 2.77134 0.00063 0.00000 0.00211 0.00211 2.77345 R3 2.74372 -0.00712 0.00000 0.00000 0.00000 2.74372 R4 3.82361 -0.00215 0.00000 -0.02816 -0.02811 3.79550 R5 2.63958 -0.00027 0.00000 0.00306 0.00288 2.64247 R6 2.64335 -0.00031 0.00000 -0.00291 -0.00331 2.64004 R7 2.05856 -0.00001 0.00000 0.00034 0.00034 2.05890 R8 2.65300 0.00019 0.00000 -0.00292 -0.00270 2.65029 R9 2.05623 0.00001 0.00000 -0.00110 -0.00110 2.05512 R10 2.66676 0.00073 0.00000 0.00547 0.00587 2.67262 R11 2.80642 -0.00055 0.00000 0.00097 0.00097 2.80740 R12 2.64407 0.00017 0.00000 -0.00333 -0.00315 2.64092 R13 2.83421 0.00117 0.00000 0.00613 0.00613 2.84034 R14 2.64040 -0.00009 0.00000 0.00180 0.00158 2.64198 R15 2.05824 0.00002 0.00000 -0.00202 -0.00202 2.05622 R16 2.05681 -0.00001 0.00000 0.00020 0.00020 2.05701 R17 2.09190 0.00000 0.00000 -0.00135 -0.00135 2.09054 R18 2.08888 0.00140 0.00000 0.00143 0.00149 2.09037 R19 2.10426 -0.00002 0.00000 0.00223 0.00223 2.10649 R20 2.08904 -0.00022 0.00000 0.00878 0.00878 2.09782 A1 1.90932 -0.00033 0.00000 -0.00401 -0.00401 1.90531 A2 2.03858 -0.00007 0.00000 -0.00596 -0.00556 2.03302 A3 2.57586 0.00034 0.00000 0.00977 0.00948 2.58535 A4 2.10051 -0.00025 0.00000 0.00463 0.00451 2.10502 A5 2.09033 0.00013 0.00000 -0.00421 -0.00420 2.08613 A6 2.09234 0.00011 0.00000 -0.00044 -0.00043 2.09191 A7 2.09701 0.00051 0.00000 -0.00395 -0.00351 2.09350 A8 2.08947 -0.00017 0.00000 -0.00431 -0.00467 2.08480 A9 2.09666 -0.00034 0.00000 0.00849 0.00812 2.10478 A10 2.08094 -0.00013 0.00000 -0.00421 -0.00499 2.07595 A11 2.10404 -0.00148 0.00000 0.00391 0.00144 2.10549 A12 2.09722 0.00164 0.00000 -0.00442 -0.00685 2.09038 A13 2.09872 -0.00074 0.00000 0.00953 0.00952 2.10824 A14 2.06447 0.00217 0.00000 -0.01251 -0.01409 2.05039 A15 2.11911 -0.00144 0.00000 0.00635 0.00475 2.12385 A16 2.09447 0.00065 0.00000 -0.00872 -0.00840 2.08607 A17 2.09536 -0.00033 0.00000 0.00819 0.00785 2.10320 A18 2.09310 -0.00031 0.00000 0.00114 0.00080 2.09390 A19 2.09312 -0.00002 0.00000 0.00249 0.00220 2.09532 A20 2.09561 0.00001 0.00000 -0.00097 -0.00105 2.09455 A21 2.09446 0.00002 0.00000 -0.00154 -0.00163 2.09283 A22 1.86344 0.00001 0.00000 0.03456 0.03476 1.89820 A23 1.91157 -0.00089 0.00000 0.01780 0.01791 1.92948 A24 1.96897 0.00073 0.00000 -0.02556 -0.02591 1.94305 A25 2.00210 -0.00147 0.00000 -0.02101 -0.02082 1.98127 A26 1.89828 -0.00026 0.00000 0.01709 0.01665 1.91493 A27 1.91223 0.00029 0.00000 -0.01653 -0.01686 1.89537 A28 1.96083 0.00054 0.00000 -0.01757 -0.01788 1.94296 A29 1.82500 0.00014 0.00000 -0.03154 -0.03224 1.79275 D1 -1.26661 -0.00222 0.00000 0.06233 0.06273 -1.20388 D2 -1.04706 -0.00179 0.00000 0.02780 0.02739 -1.01967 D3 -1.24182 -0.00084 0.00000 0.02344 0.02292 -1.21890 D4 0.89526 -0.00047 0.00000 0.02401 0.02418 0.91944 D5 0.01748 -0.00003 0.00000 0.03163 0.03160 0.04907 D6 -3.13438 0.00025 0.00000 0.05719 0.05710 -3.07728 D7 -3.12191 -0.00022 0.00000 0.04611 0.04608 -3.07583 D8 0.00942 0.00006 0.00000 0.07167 0.07158 0.08100 D9 0.03123 -0.00031 0.00000 -0.02652 -0.02657 0.00465 D10 -3.11122 -0.00032 0.00000 -0.05902 -0.05901 3.11296 D11 -3.11257 -0.00011 0.00000 -0.04102 -0.04111 3.12950 D12 0.02817 -0.00012 0.00000 -0.07352 -0.07355 -0.04538 D13 -0.05058 0.00041 0.00000 -0.02443 -0.02435 -0.07493 D14 3.04355 0.00118 0.00000 -0.13872 -0.13872 2.90483 D15 3.10132 0.00012 0.00000 -0.05002 -0.05007 3.05125 D16 -0.08774 0.00089 0.00000 -0.16431 -0.16444 -0.25217 D17 0.03570 -0.00047 0.00000 0.01305 0.01325 0.04894 D18 -3.06125 -0.00008 0.00000 -0.07153 -0.07113 -3.13237 D19 -3.05862 -0.00115 0.00000 0.12666 0.12637 -2.93225 D20 0.12762 -0.00076 0.00000 0.04208 0.04200 0.16962 D21 -1.71155 -0.00041 0.00000 0.13764 0.13730 -1.57425 D22 0.30888 0.00026 0.00000 0.07795 0.07819 0.38707 D23 1.38214 0.00032 0.00000 0.02229 0.02204 1.40418 D24 -2.88062 0.00099 0.00000 -0.03740 -0.03706 -2.91768 D25 0.01250 0.00013 0.00000 -0.00837 -0.00859 0.00391 D26 -3.10484 -0.00035 0.00000 -0.03780 -0.03812 3.14022 D27 3.10802 -0.00018 0.00000 0.07842 0.07890 -3.09626 D28 -0.00932 -0.00066 0.00000 0.04899 0.04936 0.04004 D29 0.86563 -0.00172 0.00000 -0.05463 -0.05489 0.81074 D30 -1.23503 -0.00106 0.00000 -0.08439 -0.08434 -1.31937 D31 2.86143 -0.00009 0.00000 -0.06837 -0.06876 2.79267 D32 -2.23077 -0.00135 0.00000 -0.14033 -0.14018 -2.37095 D33 1.95175 -0.00069 0.00000 -0.17008 -0.16963 1.78212 D34 -0.23497 0.00029 0.00000 -0.15406 -0.15406 -0.38902 D35 -0.04606 0.00025 0.00000 0.01504 0.01511 -0.03094 D36 3.09638 0.00026 0.00000 0.04752 0.04752 -3.13928 D37 3.07131 0.00073 0.00000 0.04453 0.04459 3.11591 D38 -0.06943 0.00074 0.00000 0.07701 0.07700 0.00757 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.376489 0.001800 NO RMS Displacement 0.085172 0.001200 NO Predicted change in Energy= 1.603355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208765 -0.396045 -0.260334 2 8 0 1.527665 1.084330 -0.691953 3 8 0 3.016406 -0.219577 0.952335 4 6 0 -2.953835 -0.918409 -0.095079 5 6 0 -1.675624 -1.481447 -0.028006 6 6 0 -0.551309 -0.652761 0.098991 7 6 0 -0.727651 0.750076 0.064765 8 6 0 -2.004957 1.308382 -0.034355 9 6 0 -3.121032 0.468598 -0.095623 10 1 0 -3.826326 -1.569942 -0.131510 11 1 0 -1.563152 -2.561389 -0.089516 12 1 0 -2.135296 2.388372 -0.059027 13 1 0 -4.118697 0.896656 -0.175076 14 6 0 0.500807 1.606781 0.191598 15 6 0 0.770106 -1.221255 0.470088 16 1 0 0.864995 1.635908 1.235794 17 1 0 0.360559 2.637877 -0.183635 18 1 0 0.864000 -1.206965 1.580742 19 1 0 0.824076 -2.304678 0.234193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.685735 0.000000 3 O 1.467648 2.572976 0.000000 4 C 5.191591 4.944802 6.101576 0.000000 5 C 4.039870 4.157535 4.956666 1.398333 0.000000 6 C 2.795180 2.822270 3.693838 2.424946 1.402474 7 C 3.168884 2.402248 3.968120 2.786627 2.426305 8 C 4.550999 3.600285 5.340628 2.421292 2.809207 9 C 5.401988 4.727062 6.264180 1.397048 2.428261 10 H 6.149549 6.002039 7.058412 1.089523 2.155009 11 H 4.352614 4.817400 5.248037 2.152537 1.087524 12 H 5.163755 3.939340 5.862106 3.406774 3.897148 13 H 6.458724 5.673075 7.309359 2.158185 3.412566 14 C 2.670707 1.451914 3.200397 4.288744 3.784473 15 C 1.812244 2.690716 2.506349 3.778739 2.509461 16 H 2.858837 2.111771 2.855125 4.783223 4.215429 17 H 3.553369 2.008490 4.063126 4.862121 4.597727 18 H 2.419823 3.294787 2.450038 4.179415 3.018791 19 H 2.409316 3.583038 3.109612 4.037669 2.644798 6 7 8 9 10 6 C 0.000000 7 C 1.414291 0.000000 8 C 2.444781 1.397512 0.000000 9 C 2.810480 2.415208 1.398075 0.000000 10 H 3.408824 3.875924 3.407575 2.157399 0.000000 11 H 2.168461 3.418723 3.895300 3.407030 2.471172 12 H 3.432561 2.163516 1.088107 2.158367 4.305007 13 H 3.898982 3.402675 2.158058 1.088522 2.484247 14 C 2.494205 1.503044 2.533565 3.807319 5.377736 15 C 1.485610 2.508727 3.788733 4.279788 4.648730 16 H 2.921685 2.166225 3.155500 4.361617 5.844269 17 H 3.426322 2.193102 2.717630 4.103047 5.936199 18 H 2.122694 2.943051 4.143238 4.636614 5.006267 19 H 2.153786 3.430464 4.596710 4.833603 4.722268 11 12 13 14 15 11 H 0.000000 12 H 4.982812 0.000000 13 H 4.300722 2.484464 0.000000 14 C 4.659678 2.760930 4.688128 0.000000 15 C 2.748310 4.663768 5.366766 2.854447 0.000000 16 H 5.026893 3.353284 5.232039 1.106267 2.959508 17 H 5.544538 2.511388 4.805794 1.106177 3.935478 18 H 3.242729 4.960954 5.686421 3.158924 1.114707 19 H 2.422714 5.555950 5.903138 3.925027 1.110119 16 17 18 19 16 H 0.000000 17 H 1.809193 0.000000 18 H 2.863724 4.260199 0.000000 19 H 4.066091 4.981795 1.737746 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 16 0 2.145123 -0.345441 -0.431185 2 8 0 1.440192 1.163179 -0.693557 3 8 0 3.004341 -0.275787 0.756622 4 6 0 -3.003296 -0.921308 -0.092395 5 6 0 -1.721248 -1.478106 -0.133193 6 6 0 -0.595607 -0.655970 0.021587 7 6 0 -0.778595 0.742577 0.125513 8 6 0 -2.061122 1.297640 0.133954 9 6 0 -3.175615 0.458428 0.043170 10 1 0 -3.874067 -1.573477 -0.151498 11 1 0 -1.607478 -2.546786 -0.299588 12 1 0 -2.196509 2.374215 0.215397 13 1 0 -4.177416 0.884177 0.046996 14 6 0 0.450976 1.593442 0.278236 15 6 0 0.742918 -1.246036 0.280840 16 1 0 0.860361 1.528530 1.303915 17 1 0 0.290546 2.653743 0.006847 18 1 0 0.885231 -1.333996 1.382920 19 1 0 0.790630 -2.302480 -0.056820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4302463 0.6902427 0.5731131 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 341.9082130926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000529 0.003523 0.000467 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755108623085E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-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 16 -0.000047488 0.005340973 0.000723290 2 8 -0.005431127 0.002258090 0.008934425 3 8 0.008484566 0.002857974 -0.000485325 4 6 -0.000158540 -0.001219802 -0.000755388 5 6 -0.000700324 0.000396368 -0.002792951 6 6 -0.003134777 0.004857101 0.006884541 7 6 0.004522886 -0.002455944 0.003548861 8 6 0.000840794 -0.001905036 -0.001758981 9 6 -0.000546921 0.000643068 -0.002349600 10 1 -0.000026681 0.000027899 -0.001188219 11 1 0.000447044 -0.000269873 0.002477108 12 1 0.000324054 0.000295242 0.000038828 13 1 -0.000173037 0.000062853 0.001375605 14 6 0.002961834 -0.000817890 -0.009198125 15 6 -0.011771033 -0.013304520 -0.005138940 16 1 0.002277268 0.000755023 -0.000584281 17 1 0.000195744 0.000269927 -0.000022024 18 1 0.000883790 0.001608817 0.001443270 19 1 0.001051948 0.000599732 -0.001152093 ------------------------------------------------------------------- Cartesian Forces: Max 0.013304520 RMS 0.003812205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040842579 RMS 0.008924578 Search for a saddle point. Step number 78 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 75 76 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 --- -0.00896 0.00438 0.01183 0.02026 0.02409 Eigenvalues --- 0.02653 0.02752 0.03158 0.03833 0.04357 Eigenvalues --- 0.04656 0.05071 0.06441 0.08047 0.08894 Eigenvalues --- 0.08950 0.10954 0.11037 0.11115 0.12640 Eigenvalues --- 0.13473 0.14448 0.15286 0.15804 0.17085 Eigenvalues --- 0.17751 0.18636 0.20660 0.22091 0.25646 Eigenvalues --- 0.27211 0.27464 0.27733 0.28166 0.28628 Eigenvalues --- 0.28985 0.29167 0.32705 0.34729 0.38307 Eigenvalues --- 0.39384 0.46081 0.48688 0.52021 0.52535 Eigenvalues --- 0.53054 0.68057 0.92924 1.66448 7.39137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D8 D14 D6 D7 1 0.37982 -0.35892 0.28387 -0.27115 -0.26390 D12 D15 D23 D24 D11 1 0.26355 0.24532 0.24088 0.18649 0.18522 RFO step: Lambda0=2.111608761D-04 Lambda=-6.02801684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05639463 RMS(Int)= 0.00197192 Iteration 2 RMS(Cart)= 0.00249160 RMS(Int)= 0.00029251 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00029251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029251 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18558 -0.00373 0.00000 -0.02149 -0.02149 3.16408 R2 2.77345 0.00461 0.00000 -0.00048 -0.00048 2.77297 R3 2.74372 0.00092 0.00000 0.00000 0.00000 2.74372 R4 3.79550 -0.00765 0.00000 -0.00376 -0.00386 3.79164 R5 2.64247 -0.00320 0.00000 -0.00575 -0.00580 2.63666 R6 2.64004 -0.00388 0.00000 0.00473 0.00460 2.64464 R7 2.05890 0.00004 0.00000 -0.00062 -0.00062 2.05828 R8 2.65029 0.00205 0.00000 0.00733 0.00740 2.65769 R9 2.05512 0.00017 0.00000 0.00185 0.00185 2.05697 R10 2.67262 0.00947 0.00000 -0.00991 -0.00979 2.66283 R11 2.80740 -0.00571 0.00000 0.00109 0.00109 2.80849 R12 2.64092 0.00241 0.00000 0.00685 0.00690 2.64782 R13 2.84034 0.01292 0.00000 -0.00345 -0.00345 2.83689 R14 2.64198 -0.00074 0.00000 -0.00398 -0.00404 2.63793 R15 2.05622 0.00025 0.00000 0.00264 0.00264 2.05887 R16 2.05701 0.00008 0.00000 -0.00011 -0.00011 2.05690 R17 2.09054 0.00022 0.00000 -0.00290 -0.00290 2.08764 R18 2.09037 0.00344 0.00000 0.00286 0.00295 2.09333 R19 2.10649 0.00153 0.00000 -0.00105 -0.00105 2.10544 R20 2.09782 -0.00029 0.00000 -0.01081 -0.01081 2.08701 A1 1.90531 -0.00211 0.00000 0.00651 0.00651 1.91182 A2 2.03302 0.01086 0.00000 0.02438 0.02447 2.05749 A3 2.58535 0.00994 0.00000 0.02975 0.02972 2.61507 A4 2.10502 -0.00254 0.00000 -0.00812 -0.00817 2.09685 A5 2.08613 0.00134 0.00000 0.00717 0.00720 2.09333 A6 2.09191 0.00120 0.00000 0.00098 0.00100 2.09292 A7 2.09350 0.00492 0.00000 0.00893 0.00906 2.10256 A8 2.08480 -0.00184 0.00000 0.00485 0.00479 2.08959 A9 2.10478 -0.00308 0.00000 -0.01383 -0.01390 2.09088 A10 2.07595 0.00045 0.00000 0.00315 0.00280 2.07875 A11 2.10549 -0.01836 0.00000 -0.02308 -0.02397 2.08151 A12 2.09038 0.01820 0.00000 0.02947 0.02872 2.11910 A13 2.10824 -0.01112 0.00000 -0.01267 -0.01267 2.09557 A14 2.05039 0.04084 0.00000 0.03317 0.03269 2.08307 A15 2.12385 -0.02966 0.00000 -0.01885 -0.01933 2.10453 A16 2.08607 0.00870 0.00000 0.01334 0.01344 2.09951 A17 2.10320 -0.00472 0.00000 -0.01191 -0.01199 2.09121 A18 2.09390 -0.00397 0.00000 -0.00138 -0.00145 2.09245 A19 2.09532 -0.00042 0.00000 -0.00295 -0.00308 2.09224 A20 2.09455 0.00023 0.00000 0.00085 0.00082 2.09537 A21 2.09283 0.00019 0.00000 0.00271 0.00268 2.09551 A22 1.89820 0.02759 0.00000 -0.02097 -0.02087 1.87733 A23 1.92948 -0.01172 0.00000 -0.00971 -0.00957 1.91991 A24 1.94305 0.00590 0.00000 0.03924 0.03917 1.98223 A25 1.98127 -0.01139 0.00000 0.00228 0.00220 1.98347 A26 1.91493 -0.00404 0.00000 -0.01152 -0.01190 1.90303 A27 1.89537 0.00058 0.00000 0.01157 0.01118 1.90655 A28 1.94296 0.00163 0.00000 0.02436 0.02400 1.96695 A29 1.79275 0.00103 0.00000 0.03670 0.03596 1.82871 D1 -1.20388 -0.02430 0.00000 -0.08573 -0.08552 -1.28940 D2 -1.01967 0.00426 0.00000 -0.09995 -0.10016 -1.11983 D3 -1.21890 -0.02843 0.00000 0.01422 0.01411 -1.20478 D4 0.91944 -0.01036 0.00000 0.04302 0.04292 0.96236 D5 0.04907 -0.00001 0.00000 -0.01850 -0.01869 0.03038 D6 -3.07728 -0.00028 0.00000 -0.01472 -0.01493 -3.09222 D7 -3.07583 -0.00029 0.00000 -0.02084 -0.02088 -3.09671 D8 0.08100 -0.00056 0.00000 -0.01706 -0.01712 0.06387 D9 0.00465 0.00028 0.00000 -0.00056 -0.00051 0.00415 D10 3.11296 0.00041 0.00000 0.02055 0.02070 3.13365 D11 3.12950 0.00056 0.00000 0.00184 0.00174 3.13124 D12 -0.04538 0.00069 0.00000 0.02295 0.02294 -0.02243 D13 -0.07493 -0.00038 0.00000 0.02779 0.02806 -0.04688 D14 2.90483 0.00335 0.00000 0.09798 0.09730 3.00213 D15 3.05125 -0.00010 0.00000 0.02413 0.02446 3.07571 D16 -0.25217 0.00363 0.00000 0.09432 0.09371 -0.15847 D17 0.04894 0.00011 0.00000 -0.01981 -0.01960 0.02935 D18 -3.13237 0.00136 0.00000 0.02639 0.02717 -3.10520 D19 -2.93225 -0.00015 0.00000 -0.08443 -0.08534 -3.01759 D20 0.16962 0.00111 0.00000 -0.03823 -0.03858 0.13104 D21 -1.57425 -0.00237 0.00000 -0.02830 -0.02864 -1.60289 D22 0.38707 0.00004 0.00000 0.03481 0.03508 0.42215 D23 1.40418 -0.00028 0.00000 0.03998 0.03972 1.44390 D24 -2.91768 0.00213 0.00000 0.10310 0.10344 -2.81424 D25 0.00391 -0.00001 0.00000 0.00104 0.00071 0.00462 D26 3.14022 0.00057 0.00000 0.01155 0.01123 -3.13174 D27 -3.09626 -0.00296 0.00000 -0.04834 -0.04784 3.13908 D28 0.04004 -0.00238 0.00000 -0.03782 -0.03732 0.00272 D29 0.81074 0.00180 0.00000 -0.00763 -0.00793 0.80281 D30 -1.31937 -0.00590 0.00000 -0.00667 -0.00669 -1.32607 D31 2.79267 0.00358 0.00000 -0.02422 -0.02447 2.76821 D32 -2.37095 0.00354 0.00000 0.03917 0.03925 -2.33170 D33 1.78212 -0.00417 0.00000 0.04014 0.04049 1.82261 D34 -0.38902 0.00532 0.00000 0.02258 0.02272 -0.36631 D35 -0.03094 -0.00027 0.00000 0.00914 0.00936 -0.02158 D36 -3.13928 -0.00040 0.00000 -0.01191 -0.01181 3.13210 D37 3.11591 -0.00084 0.00000 -0.00129 -0.00113 3.11477 D38 0.00757 -0.00097 0.00000 -0.02234 -0.02230 -0.01474 Item Value Threshold Converged? Maximum Force 0.040843 0.000450 NO RMS Force 0.008976 0.000300 NO Maximum Displacement 0.208177 0.001800 NO RMS Displacement 0.055881 0.001200 NO Predicted change in Energy=-3.091928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201155 -0.376518 -0.250011 2 8 0 1.501150 1.087509 -0.662448 3 8 0 3.126569 -0.179351 0.871585 4 6 0 -2.965551 -0.917859 -0.109723 5 6 0 -1.694329 -1.478160 0.019953 6 6 0 -0.563324 -0.654678 0.163600 7 6 0 -0.723957 0.744490 0.117562 8 6 0 -2.001423 1.299838 -0.033872 9 6 0 -3.121415 0.472700 -0.134355 10 1 0 -3.839874 -1.563762 -0.178351 11 1 0 -1.575855 -2.559835 -0.008047 12 1 0 -2.119943 2.381969 -0.078224 13 1 0 -4.112987 0.908287 -0.243012 14 6 0 0.485261 1.627855 0.223019 15 6 0 0.750713 -1.273630 0.478183 16 1 0 0.884064 1.710166 1.249961 17 1 0 0.329360 2.645184 -0.186646 18 1 0 0.889042 -1.299661 1.583406 19 1 0 0.810845 -2.330031 0.161810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674362 0.000000 3 O 1.467394 2.569081 0.000000 4 C 5.196881 4.927313 6.214682 0.000000 5 C 4.057252 4.154445 5.064902 1.395262 0.000000 6 C 2.809055 2.824823 3.787148 2.432008 1.406388 7 C 3.154053 2.382683 4.030953 2.799965 2.427204 8 C 4.529741 3.564858 5.413331 2.419396 2.795438 9 C 5.391132 4.693078 6.361948 1.399484 2.422033 10 H 6.157005 5.982485 7.179852 1.089193 2.156389 11 H 4.369350 4.816566 5.343523 2.153526 1.088504 12 H 5.129391 3.889634 5.915098 3.406598 3.884762 13 H 6.443537 5.632636 7.405164 2.160830 3.407959 14 C 2.680590 1.451914 3.265446 4.301102 3.799891 15 C 1.854416 2.727484 2.645166 3.779262 2.496004 16 H 2.887715 2.103759 2.956733 4.855388 4.280940 17 H 3.555041 2.006447 4.113664 4.853620 4.597822 18 H 2.436238 3.334234 2.601598 4.227332 3.024905 19 H 2.432853 3.582667 3.239102 4.040931 2.649850 6 7 8 9 10 6 C 0.000000 7 C 1.409111 0.000000 8 C 2.434596 1.401166 0.000000 9 C 2.811332 2.425931 1.395935 0.000000 10 H 3.417476 3.889027 3.406021 2.159931 0.000000 11 H 2.164324 3.414684 3.883149 3.406021 2.479303 12 H 3.420930 2.160659 1.089505 2.156711 4.305459 13 H 3.899782 3.412092 2.157720 1.088466 2.487931 14 C 2.512572 1.501220 2.521346 3.803973 5.390205 15 C 1.486188 2.525372 3.802524 4.291648 4.646364 16 H 2.977852 2.191024 3.184750 4.414919 5.922353 17 H 3.436371 2.194233 2.695523 4.078022 5.924340 18 H 2.131013 2.988145 4.210436 4.709111 5.053333 19 H 2.166830 3.436605 4.595987 4.837943 4.725681 11 12 13 14 15 11 H 0.000000 12 H 4.972160 0.000000 13 H 4.303500 2.484174 0.000000 14 C 4.673150 2.728831 4.677483 0.000000 15 C 2.702528 4.681202 5.379262 2.924754 0.000000 16 H 5.085930 3.352529 5.276599 1.104730 3.084876 17 H 5.545625 2.465790 4.770161 1.107740 3.997078 18 H 3.193192 5.036804 5.764645 3.253312 1.114151 19 H 2.403746 5.554284 5.907174 3.971727 1.104397 16 17 18 19 16 H 0.000000 17 H 1.801608 0.000000 18 H 3.028245 4.359831 0.000000 19 H 4.184809 5.010590 1.757473 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 16 0 2.134424 -0.343304 -0.425010 2 8 0 1.419470 1.150450 -0.672049 3 8 0 3.107920 -0.246589 0.668697 4 6 0 -3.022171 -0.907493 -0.110702 5 6 0 -1.747396 -1.474215 -0.087662 6 6 0 -0.609944 -0.664479 0.081036 7 6 0 -0.770243 0.732701 0.169272 8 6 0 -2.052209 1.296452 0.124405 9 6 0 -3.176792 0.479182 -0.002157 10 1 0 -3.899653 -1.546584 -0.199756 11 1 0 -1.631932 -2.548592 -0.218896 12 1 0 -2.170855 2.377853 0.183698 13 1 0 -4.171464 0.920464 -0.027731 14 6 0 0.443785 1.605728 0.302023 15 6 0 0.715536 -1.306297 0.280862 16 1 0 0.886882 1.595399 1.313945 17 1 0 0.271847 2.655678 -0.006407 18 1 0 0.901630 -1.432252 1.372116 19 1 0 0.760244 -2.329459 -0.132457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4361631 0.6836610 0.5658332 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 340.9654193379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000593 -0.002131 0.001028 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779439091670E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 16 -0.001671643 -0.003206592 -0.001500816 2 8 -0.005041335 0.004872935 0.008021532 3 8 -0.003767966 -0.001235073 -0.000428280 4 6 0.000170957 0.000124471 0.000217531 5 6 0.000324274 -0.000213341 -0.002681989 6 6 0.000031560 -0.000850693 0.003650216 7 6 0.000636064 -0.000338673 0.003486774 8 6 0.000316384 0.000000965 -0.001453953 9 6 0.000045027 0.000245889 -0.000340008 10 1 0.000138641 -0.000049807 -0.000925230 11 1 -0.000352558 -0.000083744 0.001863807 12 1 -0.000178872 -0.000024052 0.000286214 13 1 0.000002418 0.000013017 0.000399282 14 6 0.005223347 -0.003465323 -0.009481914 15 6 0.004351943 0.004546517 0.000373406 16 1 0.000149074 -0.000788814 -0.000079628 17 1 -0.000382801 -0.000113323 0.000121228 18 1 -0.000413725 -0.000277171 -0.000418240 19 1 0.000419211 0.000842812 -0.001109934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481914 RMS 0.002507412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017901256 RMS 0.004507255 Search for a saddle point. Step number 79 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 75 76 77 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 --- -0.00316 0.00738 0.01099 0.01490 0.02057 Eigenvalues --- 0.02524 0.02744 0.03052 0.03464 0.04464 Eigenvalues --- 0.04665 0.05051 0.06551 0.07963 0.08882 Eigenvalues --- 0.08963 0.10955 0.11038 0.11119 0.12569 Eigenvalues --- 0.13604 0.14686 0.15321 0.15810 0.17030 Eigenvalues --- 0.18132 0.19125 0.20859 0.22130 0.25702 Eigenvalues --- 0.27260 0.27470 0.27738 0.28127 0.28619 Eigenvalues --- 0.29018 0.29170 0.32768 0.34798 0.38369 Eigenvalues --- 0.39979 0.46173 0.49300 0.52045 0.52561 Eigenvalues --- 0.53092 0.68064 0.94523 1.72473 7.47719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D22 D21 D14 1 0.50314 0.40798 0.35675 0.26159 0.21238 D38 D19 D4 D16 D20 1 -0.20741 -0.19522 0.18504 0.18193 -0.15922 RFO step: Lambda0=1.708152640D-03 Lambda=-1.52603392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10593422 RMS(Int)= 0.01721678 Iteration 2 RMS(Cart)= 0.02150483 RMS(Int)= 0.00085862 Iteration 3 RMS(Cart)= 0.00081328 RMS(Int)= 0.00038012 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00038012 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038012 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16408 0.00113 0.00000 0.00770 0.00770 3.17179 R2 2.77297 -0.00287 0.00000 0.00578 0.00578 2.77875 R3 2.74372 -0.01276 0.00000 0.00000 0.00000 2.74372 R4 3.79164 0.00102 0.00000 0.01256 0.01222 3.80386 R5 2.63666 0.00129 0.00000 0.00742 0.00745 2.64411 R6 2.64464 0.00210 0.00000 -0.00721 -0.00705 2.63759 R7 2.05828 -0.00002 0.00000 0.00043 0.00043 2.05871 R8 2.65769 -0.00056 0.00000 -0.01001 -0.01015 2.64754 R9 2.05697 0.00000 0.00000 -0.00060 -0.00060 2.05637 R10 2.66283 -0.00554 0.00000 0.01609 0.01592 2.67876 R11 2.80849 0.00148 0.00000 -0.01553 -0.01553 2.79295 R12 2.64782 -0.00141 0.00000 -0.00964 -0.00966 2.63816 R13 2.83689 -0.00697 0.00000 0.01131 0.01131 2.84820 R14 2.63793 0.00043 0.00000 0.00726 0.00740 2.64534 R15 2.05887 -0.00002 0.00000 -0.00089 -0.00089 2.05798 R16 2.05690 -0.00004 0.00000 -0.00021 -0.00021 2.05669 R17 2.08764 -0.00008 0.00000 0.00073 0.00073 2.08836 R18 2.09333 0.00010 0.00000 -0.00565 -0.00508 2.08824 R19 2.10544 -0.00046 0.00000 0.01057 0.01057 2.11601 R20 2.08701 -0.00047 0.00000 -0.00849 -0.00849 2.07852 A1 1.91182 0.00106 0.00000 -0.00689 -0.00689 1.90492 A2 2.05749 -0.00361 0.00000 -0.01098 -0.00967 2.04782 A3 2.61507 -0.00283 0.00000 -0.02722 -0.02802 2.58705 A4 2.09685 0.00084 0.00000 0.00348 0.00337 2.10021 A5 2.09333 -0.00048 0.00000 -0.00735 -0.00784 2.08549 A6 2.09292 -0.00036 0.00000 0.00450 0.00400 2.09691 A7 2.10256 -0.00229 0.00000 -0.00175 -0.00206 2.10050 A8 2.08959 0.00099 0.00000 -0.00803 -0.00826 2.08133 A9 2.09088 0.00130 0.00000 0.01048 0.01024 2.10112 A10 2.07875 0.00032 0.00000 -0.00332 -0.00354 2.07521 A11 2.08151 0.00888 0.00000 0.03495 0.03506 2.11657 A12 2.11910 -0.00911 0.00000 -0.03166 -0.03156 2.08754 A13 2.09557 0.00458 0.00000 0.00315 0.00297 2.09854 A14 2.08307 -0.01790 0.00000 -0.02751 -0.02746 2.05561 A15 2.10453 0.01331 0.00000 0.02426 0.02430 2.12882 A16 2.09951 -0.00342 0.00000 -0.00285 -0.00317 2.09634 A17 2.09121 0.00186 0.00000 0.00658 0.00598 2.09720 A18 2.09245 0.00155 0.00000 -0.00346 -0.00403 2.08842 A19 2.09224 -0.00004 0.00000 -0.00032 -0.00043 2.09181 A20 2.09537 0.00005 0.00000 0.00377 0.00311 2.09849 A21 2.09551 -0.00001 0.00000 -0.00405 -0.00470 2.09081 A22 1.87733 -0.01603 0.00000 -0.02882 -0.02874 1.84860 A23 1.91991 0.00529 0.00000 0.00294 0.00222 1.92213 A24 1.98223 -0.00226 0.00000 -0.01688 -0.01709 1.96514 A25 1.98347 0.00483 0.00000 0.01156 0.01239 1.99587 A26 1.90303 0.00115 0.00000 0.02175 0.02127 1.92430 A27 1.90655 -0.00018 0.00000 -0.00777 -0.00765 1.89890 A28 1.96695 0.00014 0.00000 0.03813 0.03823 2.00519 A29 1.82871 0.00046 0.00000 -0.05031 -0.05008 1.77862 D1 -1.28940 0.01114 0.00000 0.02006 0.02144 -1.26796 D2 -1.11983 -0.00397 0.00000 0.09116 0.08977 -1.03006 D3 -1.20478 0.01535 0.00000 -0.06889 -0.06955 -1.27434 D4 0.96236 0.00539 0.00000 -0.10678 -0.10724 0.85511 D5 0.03038 -0.00026 0.00000 0.00281 0.00288 0.03326 D6 -3.09222 -0.00081 0.00000 -0.03969 -0.03944 -3.13166 D7 -3.09671 -0.00029 0.00000 -0.04791 -0.04778 3.13870 D8 0.06387 -0.00084 0.00000 -0.09041 -0.09010 -0.02622 D9 0.00415 0.00024 0.00000 0.02805 0.02813 0.03227 D10 3.13365 0.00024 0.00000 -0.02907 -0.02928 3.10437 D11 3.13124 0.00027 0.00000 0.07866 0.07902 -3.07292 D12 -0.02243 0.00027 0.00000 0.02154 0.02161 -0.00082 D13 -0.04688 0.00001 0.00000 -0.04207 -0.04200 -0.08888 D14 3.00213 0.00062 0.00000 -0.04412 -0.04417 2.95797 D15 3.07571 0.00056 0.00000 0.00027 0.00060 3.07631 D16 -0.15847 0.00116 0.00000 -0.00179 -0.00156 -0.16003 D17 0.02935 0.00032 0.00000 0.05120 0.05128 0.08063 D18 -3.10520 0.00106 0.00000 0.06643 0.06622 -3.03898 D19 -3.01759 -0.00130 0.00000 0.04961 0.04977 -2.96783 D20 0.13104 -0.00057 0.00000 0.06484 0.06471 0.19575 D21 -1.60289 0.00001 0.00000 -0.24875 -0.24858 -1.85147 D22 0.42215 0.00056 0.00000 -0.29326 -0.29327 0.12888 D23 1.44390 0.00118 0.00000 -0.24920 -0.24919 1.19471 D24 -2.81424 0.00172 0.00000 -0.29370 -0.29388 -3.10812 D25 0.00462 -0.00028 0.00000 -0.02106 -0.02106 -0.01645 D26 -3.13174 -0.00004 0.00000 -0.07962 -0.07973 3.07171 D27 3.13908 -0.00115 0.00000 -0.03669 -0.03686 3.10221 D28 0.00272 -0.00091 0.00000 -0.09526 -0.09554 -0.09281 D29 0.80281 -0.00285 0.00000 0.05377 0.05408 0.85689 D30 -1.32607 0.00332 0.00000 0.08146 0.08128 -1.24479 D31 2.76821 -0.00045 0.00000 0.05593 0.05593 2.82414 D32 -2.33170 -0.00207 0.00000 0.06917 0.06939 -2.26231 D33 1.82261 0.00409 0.00000 0.09686 0.09659 1.91919 D34 -0.36631 0.00032 0.00000 0.07132 0.07124 -0.29507 D35 -0.02158 0.00003 0.00000 -0.01879 -0.01878 -0.04036 D36 3.13210 0.00002 0.00000 0.03828 0.03831 -3.11277 D37 3.11477 -0.00021 0.00000 0.03984 0.03962 -3.12879 D38 -0.01474 -0.00021 0.00000 0.09692 0.09672 0.08198 Item Value Threshold Converged? Maximum Force 0.017901 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.649045 0.001800 NO RMS Displacement 0.120417 0.001200 NO Predicted change in Energy= 3.459209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.164234 -0.406592 -0.371217 2 8 0 1.432105 1.059944 -0.732344 3 8 0 3.162254 -0.199290 0.688601 4 6 0 -2.963772 -0.919490 -0.172025 5 6 0 -1.689825 -1.483182 -0.041345 6 6 0 -0.572427 -0.665486 0.172303 7 6 0 -0.738159 0.742055 0.144518 8 6 0 -2.011245 1.297396 0.003766 9 6 0 -3.129275 0.465797 -0.130525 10 1 0 -3.822572 -1.568262 -0.340540 11 1 0 -1.579903 -2.564896 -0.085625 12 1 0 -2.145064 2.377278 0.047857 13 1 0 -4.116058 0.904162 -0.266954 14 6 0 0.499214 1.597084 0.241951 15 6 0 0.738871 -1.239189 0.540745 16 1 0 0.950006 1.578200 1.250767 17 1 0 0.360112 2.640135 -0.095436 18 1 0 0.930871 -1.033827 1.624622 19 1 0 0.790134 -2.337326 0.505270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678438 0.000000 3 O 1.470453 2.568690 0.000000 4 C 5.157440 4.853437 6.227966 0.000000 5 C 4.015175 4.085513 5.071871 1.399202 0.000000 6 C 2.802098 2.795290 3.798914 2.429323 1.401017 7 C 3.163742 2.362200 4.049121 2.795404 2.427322 8 C 4.525353 3.529151 5.429012 2.419255 2.799457 9 C 5.370311 4.639115 6.379393 1.395755 2.424559 10 H 6.098546 5.888345 7.191732 1.089422 2.155311 11 H 4.331097 4.757091 5.355705 2.151725 1.088187 12 H 5.147389 3.891044 5.934382 3.404013 3.888232 13 H 6.416465 5.569827 7.423242 2.159277 3.411292 14 C 2.676375 1.451915 3.243183 4.300790 3.789484 15 C 1.885882 2.717967 2.641219 3.784153 2.509368 16 H 2.836297 2.105644 2.893017 4.855970 4.243857 17 H 3.551544 2.012915 4.065594 4.870832 4.605096 18 H 2.428576 3.192241 2.559621 4.290601 3.137740 19 H 2.526680 3.672229 3.198713 4.069496 2.679281 6 7 8 9 10 6 C 0.000000 7 C 1.417537 0.000000 8 C 2.439571 1.396053 0.000000 9 C 2.812290 2.422685 1.399851 0.000000 10 H 3.411957 3.884127 3.407557 2.159204 0.000000 11 H 2.165478 3.420150 3.887332 3.404067 2.467351 12 H 3.427402 2.159324 1.089034 2.157372 4.304901 13 H 3.900520 3.406727 2.158277 1.088355 2.490869 14 C 2.504494 1.507203 2.539479 3.818964 5.388557 15 C 1.477968 2.502787 3.779650 4.280203 4.657436 16 H 2.918050 2.184680 3.225348 4.448140 5.933800 17 H 3.445061 2.206011 2.726926 4.111545 5.938478 18 H 2.122454 2.851338 4.088744 4.670568 5.171334 19 H 2.182313 3.456648 4.616323 4.860402 4.752253 11 12 13 14 15 11 H 0.000000 12 H 4.976174 0.000000 13 H 4.301084 2.480725 0.000000 14 C 4.663916 2.763799 4.694663 0.000000 15 C 2.743457 4.651758 5.368116 2.862020 0.000000 16 H 5.035040 3.415403 5.331305 1.105115 2.913141 17 H 5.554828 2.523001 4.804073 1.105050 3.949347 18 H 3.401927 4.856254 5.727596 3.003298 1.119744 19 H 2.453166 5.572442 5.930792 3.953929 1.099905 16 17 18 19 16 H 0.000000 17 H 1.813269 0.000000 18 H 2.638715 4.096629 0.000000 19 H 3.989069 5.031987 1.723910 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 16 0 2.114488 -0.357514 -0.463784 2 8 0 1.367915 1.126882 -0.701169 3 8 0 3.139349 -0.220137 0.581691 4 6 0 -3.004642 -0.910820 -0.167905 5 6 0 -1.725708 -1.475454 -0.110605 6 6 0 -0.605968 -0.668861 0.131140 7 6 0 -0.777353 0.736218 0.207235 8 6 0 -2.055662 1.293237 0.139279 9 6 0 -3.173894 0.467172 -0.024301 10 1 0 -3.865283 -1.550704 -0.359439 11 1 0 -1.613165 -2.550739 -0.234077 12 1 0 -2.192092 2.366578 0.263056 13 1 0 -4.165474 0.908746 -0.103668 14 6 0 0.459126 1.588897 0.332611 15 6 0 0.716605 -1.260057 0.423847 16 1 0 0.936408 1.501305 1.325490 17 1 0 0.307493 2.652391 0.073527 18 1 0 0.936371 -1.130657 1.514161 19 1 0 0.770800 -2.352661 0.309521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4496602 0.6847760 0.5707691 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 341.3565891182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006118 -0.001724 -0.001401 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751754956100E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-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 16 -0.009090363 -0.007815091 0.005781392 2 8 -0.000595762 0.004227011 0.007292047 3 8 -0.004310058 -0.001635715 -0.003229463 4 6 0.001211131 -0.001123066 -0.004124295 5 6 -0.001623856 -0.001295563 0.001879698 6 6 -0.002103830 0.003200677 0.000736526 7 6 0.003102577 -0.001023731 0.003279683 8 6 -0.000793269 -0.000041548 0.003770698 9 6 0.001094395 0.001475340 -0.004852464 10 1 -0.000345629 0.000167192 0.001415857 11 1 0.000643490 -0.000065938 0.000636764 12 1 0.000444386 0.000279333 -0.002331295 13 1 -0.000390648 -0.000128574 0.002327813 14 6 -0.000323730 -0.006976694 -0.008499909 15 6 0.011957846 0.008377258 0.003955637 16 1 0.000469871 0.001626990 -0.000349503 17 1 -0.000554415 -0.000184828 0.000285782 18 1 -0.000793963 -0.000824290 -0.000842716 19 1 0.002001828 0.001761238 -0.007132252 ------------------------------------------------------------------- Cartesian Forces: Max 0.011957846 RMS 0.003778382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041810816 RMS 0.010076054 Search for a saddle point. Step number 80 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 74 77 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 --- 0.00005 0.00696 0.01187 0.01893 0.02279 Eigenvalues --- 0.02553 0.02748 0.03120 0.03769 0.03937 Eigenvalues --- 0.04675 0.05646 0.07251 0.08124 0.08909 Eigenvalues --- 0.09003 0.10930 0.11026 0.11111 0.12602 Eigenvalues --- 0.13545 0.14691 0.15342 0.15781 0.17211 Eigenvalues --- 0.18118 0.18903 0.20653 0.22184 0.25828 Eigenvalues --- 0.27256 0.27474 0.27743 0.28122 0.28620 Eigenvalues --- 0.29019 0.29169 0.33278 0.34792 0.38526 Eigenvalues --- 0.40393 0.46149 0.49389 0.52024 0.52572 Eigenvalues --- 0.53075 0.68060 0.94124 1.70657 7.43472 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D14 D8 D19 D15 1 0.38155 0.29926 -0.27211 -0.25471 0.23008 D12 D24 D6 D33 D34 1 0.22044 0.21736 -0.21191 0.21103 0.20206 RFO step: Lambda0=1.321294809D-03 Lambda=-5.37325122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12888065 RMS(Int)= 0.03149783 Iteration 2 RMS(Cart)= 0.03664347 RMS(Int)= 0.00139638 Iteration 3 RMS(Cart)= 0.00108012 RMS(Int)= 0.00092693 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00092693 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092693 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17179 0.00296 0.00000 0.02998 0.02998 3.20177 R2 2.77875 -0.00548 0.00000 -0.01706 -0.01706 2.76169 R3 2.74372 -0.02271 0.00000 0.00000 0.00000 2.74372 R4 3.80386 0.00732 0.00000 -0.02744 -0.02799 3.77587 R5 2.64411 0.00264 0.00000 -0.01014 -0.01043 2.63368 R6 2.63759 0.00580 0.00000 0.01777 0.01778 2.65537 R7 2.05871 -0.00005 0.00000 -0.00054 -0.00054 2.05816 R8 2.64754 -0.00072 0.00000 0.01205 0.01183 2.65937 R9 2.05637 0.00010 0.00000 -0.00080 -0.00080 2.05557 R10 2.67876 -0.01473 0.00000 -0.02608 -0.02611 2.65264 R11 2.79295 0.00706 0.00000 0.03879 0.03879 2.83174 R12 2.63816 -0.00312 0.00000 0.00591 0.00617 2.64433 R13 2.84820 -0.01785 0.00000 -0.01130 -0.01130 2.83690 R14 2.64534 0.00114 0.00000 -0.00676 -0.00649 2.63885 R15 2.05798 0.00013 0.00000 -0.00260 -0.00260 2.05538 R16 2.05669 0.00001 0.00000 0.00112 0.00112 2.05782 R17 2.08836 -0.00016 0.00000 0.00323 0.00323 2.09159 R18 2.08824 -0.00164 0.00000 -0.01572 -0.01497 2.07328 R19 2.11601 -0.00110 0.00000 0.00522 0.00522 2.12123 R20 2.07852 -0.00144 0.00000 0.01336 0.01336 2.09188 A1 1.90492 0.00192 0.00000 -0.00860 -0.00860 1.89633 A2 2.04782 -0.01288 0.00000 0.04222 0.04367 2.09149 A3 2.58705 -0.01256 0.00000 0.05993 0.05911 2.64616 A4 2.10021 0.00123 0.00000 0.00385 0.00132 2.10154 A5 2.08549 -0.00030 0.00000 0.01055 0.00960 2.09509 A6 2.09691 -0.00091 0.00000 -0.01123 -0.01212 2.08480 A7 2.10050 -0.00509 0.00000 -0.01495 -0.01776 2.08274 A8 2.08133 0.00333 0.00000 0.02741 0.02597 2.10729 A9 2.10112 0.00178 0.00000 -0.01021 -0.01138 2.08974 A10 2.07521 0.00117 0.00000 -0.00379 -0.00673 2.06847 A11 2.11657 0.01790 0.00000 -0.00489 -0.00636 2.11021 A12 2.08754 -0.01873 0.00000 -0.00116 -0.00309 2.08445 A13 2.09854 0.01079 0.00000 0.02359 0.02212 2.12066 A14 2.05561 -0.04181 0.00000 -0.01608 -0.01658 2.03903 A15 2.12882 0.03097 0.00000 -0.00603 -0.00659 2.12223 A16 2.09634 -0.00804 0.00000 -0.02631 -0.02649 2.06985 A17 2.09720 0.00379 0.00000 0.00852 0.00858 2.10577 A18 2.08842 0.00430 0.00000 0.01821 0.01828 2.10669 A19 2.09181 0.00005 0.00000 0.00940 0.00847 2.10028 A20 2.09849 -0.00015 0.00000 -0.01517 -0.01547 2.08302 A21 2.09081 0.00017 0.00000 0.00227 0.00201 2.09282 A22 1.84860 -0.04091 0.00000 0.01974 0.02024 1.86884 A23 1.92213 0.00889 0.00000 0.01750 0.01729 1.93942 A24 1.96514 0.00035 0.00000 -0.02349 -0.02349 1.94165 A25 1.99587 0.01389 0.00000 0.00482 0.00612 2.00199 A26 1.92430 -0.00105 0.00000 -0.00387 -0.00487 1.91943 A27 1.89890 0.00078 0.00000 -0.04043 -0.04112 1.85777 A28 2.00519 0.00097 0.00000 -0.05090 -0.05150 1.95368 A29 1.77862 0.00250 0.00000 0.02173 0.02024 1.79887 D1 -1.26796 0.01462 0.00000 -0.01242 -0.01040 -1.27836 D2 -1.03006 -0.01182 0.00000 -0.07386 -0.07588 -1.10593 D3 -1.27434 0.02613 0.00000 0.09290 0.09159 -1.18274 D4 0.85511 0.00660 0.00000 0.08652 0.08576 0.94087 D5 0.03326 -0.00011 0.00000 0.14415 0.14376 0.17702 D6 -3.13166 0.00102 0.00000 0.25474 0.25600 -2.87566 D7 3.13870 0.00030 0.00000 0.24438 0.24399 -2.90050 D8 -0.02622 0.00142 0.00000 0.35497 0.35623 0.33001 D9 0.03227 -0.00063 0.00000 -0.08705 -0.08791 -0.05563 D10 3.10437 0.00060 0.00000 -0.14531 -0.14603 2.95834 D11 -3.07292 -0.00105 0.00000 -0.18839 -0.18800 3.02227 D12 -0.00082 0.00018 0.00000 -0.24666 -0.24612 -0.24694 D13 -0.08888 0.00133 0.00000 -0.15315 -0.15264 -0.24152 D14 2.95797 0.00442 0.00000 -0.27354 -0.27291 2.68506 D15 3.07631 0.00017 0.00000 -0.26550 -0.26423 2.81207 D16 -0.16003 0.00326 0.00000 -0.38589 -0.38451 -0.54454 D17 0.08063 -0.00138 0.00000 0.10990 0.11096 0.19159 D18 -3.03898 0.00117 0.00000 0.03556 0.03586 -3.00312 D19 -2.96783 -0.00642 0.00000 0.22845 0.22960 -2.73823 D20 0.19575 -0.00388 0.00000 0.15411 0.15450 0.35025 D21 -1.85147 -0.00023 0.00000 0.11269 0.11215 -1.73932 D22 0.12888 0.00395 0.00000 0.08412 0.08484 0.21372 D23 1.19471 0.00396 0.00000 -0.00868 -0.00941 1.18531 D24 -3.10812 0.00814 0.00000 -0.03725 -0.03672 3.13835 D25 -0.01645 0.00104 0.00000 -0.05480 -0.05500 -0.07145 D26 3.07171 0.00216 0.00000 -0.04538 -0.04606 3.02565 D27 3.10221 -0.00257 0.00000 0.02263 0.02358 3.12579 D28 -0.09281 -0.00144 0.00000 0.03205 0.03252 -0.06029 D29 0.85689 -0.01230 0.00000 -0.17951 -0.17994 0.67695 D30 -1.24479 0.00319 0.00000 -0.20029 -0.20047 -1.44526 D31 2.82414 -0.00760 0.00000 -0.17842 -0.17863 2.64551 D32 -2.26231 -0.00941 0.00000 -0.25561 -0.25550 -2.51781 D33 1.91919 0.00608 0.00000 -0.27640 -0.27603 1.64317 D34 -0.29507 -0.00471 0.00000 -0.25453 -0.25419 -0.54925 D35 -0.04036 0.00004 0.00000 0.04261 0.04184 0.00147 D36 -3.11277 -0.00117 0.00000 0.10132 0.10099 -3.01178 D37 -3.12879 -0.00107 0.00000 0.03352 0.03319 -3.09560 D38 0.08198 -0.00227 0.00000 0.09223 0.09234 0.17433 Item Value Threshold Converged? Maximum Force 0.041811 0.000450 NO RMS Force 0.009775 0.000300 NO Maximum Displacement 0.785092 0.001800 NO RMS Displacement 0.157469 0.001200 NO Predicted change in Energy=-1.845061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170425 -0.508291 -0.225637 2 8 0 1.507628 0.978848 -0.694448 3 8 0 3.070953 -0.283562 0.903215 4 6 0 -2.929811 -0.934735 -0.117303 5 6 0 -1.644957 -1.470227 -0.186260 6 6 0 -0.536769 -0.636103 0.051633 7 6 0 -0.733567 0.753730 0.059352 8 6 0 -2.017352 1.310469 0.064616 9 6 0 -3.117245 0.454838 -0.025463 10 1 0 -3.794371 -1.595704 -0.074081 11 1 0 -1.487746 -2.499497 -0.501078 12 1 0 -2.156093 2.383184 0.178796 13 1 0 -4.117813 0.867501 -0.145404 14 6 0 0.496112 1.611733 0.132804 15 6 0 0.755900 -1.199541 0.558606 16 1 0 0.846522 1.721982 1.176890 17 1 0 0.394960 2.599049 -0.334818 18 1 0 0.775792 -1.004446 1.663851 19 1 0 0.776933 -2.304719 0.499117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.694304 0.000000 3 O 1.461425 2.567137 0.000000 4 C 5.119179 4.866802 6.121654 0.000000 5 C 3.934973 4.024304 4.983467 1.393684 0.000000 6 C 2.724356 2.710031 3.723592 2.417513 1.407280 7 C 3.179164 2.375258 4.032673 2.775898 2.415976 8 C 4.574889 3.621000 5.397688 2.430353 2.816715 9 C 5.378396 4.702296 6.300911 1.405161 2.428860 10 H 6.065000 5.926582 7.057585 1.089134 2.155994 11 H 4.174085 4.594404 5.259672 2.162248 1.087761 12 H 5.219478 4.019648 5.912557 3.419781 3.904267 13 H 6.437482 5.653268 7.355468 2.158748 3.403183 14 C 2.725125 1.451915 3.288691 4.275979 3.766225 15 C 1.758905 2.623094 2.513413 3.756520 2.528282 16 H 2.948545 2.119249 3.007524 4.795181 4.272685 17 H 3.580469 1.998103 4.123483 4.856855 4.554375 18 H 2.400278 3.167115 2.523094 4.112038 3.082189 19 H 2.386261 3.569359 3.083975 3.999597 2.651729 6 7 8 9 10 6 C 0.000000 7 C 1.403718 0.000000 8 C 2.445698 1.399318 0.000000 9 C 2.802668 2.403842 1.396418 0.000000 10 H 3.398324 3.860851 3.409234 2.159996 0.000000 11 H 2.163813 3.386201 3.887974 3.407282 2.513899 12 H 3.428480 2.166326 1.087660 2.164268 4.310389 13 H 3.888897 3.392343 2.156911 1.088950 2.485373 14 C 2.475116 1.501224 2.532373 3.797342 5.360848 15 C 1.498492 2.506599 3.772945 4.251984 4.611096 16 H 2.956393 2.164043 3.099721 4.331600 5.840364 17 H 3.388756 2.198668 2.763916 4.126612 5.934174 18 H 2.111336 2.818469 3.964598 4.487653 4.925077 19 H 2.170330 3.439348 4.589815 4.801558 4.661338 11 12 13 14 15 11 H 0.000000 12 H 4.974887 0.000000 13 H 4.287240 2.500149 0.000000 14 C 4.608656 2.762507 4.681835 0.000000 15 C 2.801208 4.632482 5.340540 2.855181 0.000000 16 H 5.107374 3.232503 5.207995 1.106823 2.987605 17 H 5.437591 2.611181 4.837277 1.097130 3.918899 18 H 3.470692 4.719892 5.543009 3.044128 1.122508 19 H 2.483364 5.539105 5.868297 3.943557 1.106977 16 17 18 19 16 H 0.000000 17 H 1.805108 0.000000 18 H 2.770477 4.138222 0.000000 19 H 4.083937 4.988816 1.745656 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 16 0 2.120301 -0.393639 -0.387365 2 8 0 1.396922 1.097838 -0.737911 3 8 0 3.064139 -0.208214 0.712886 4 6 0 -2.956443 -0.977445 -0.084321 5 6 0 -1.661887 -1.469496 -0.240418 6 6 0 -0.567241 -0.617971 -0.001481 7 6 0 -0.801230 0.762578 0.097300 8 6 0 -2.098155 1.279568 0.191094 9 6 0 -3.177299 0.398231 0.097934 10 1 0 -3.799891 -1.665276 -0.043139 11 1 0 -1.491022 -2.473572 -0.622335 12 1 0 -2.260762 2.339215 0.374698 13 1 0 -4.193096 0.787174 0.046065 14 6 0 0.406710 1.651116 0.168411 15 6 0 0.761728 -1.171174 0.414797 16 1 0 0.800496 1.710844 1.201088 17 1 0 0.257851 2.660504 -0.234912 18 1 0 0.825889 -1.040186 1.527788 19 1 0 0.810127 -2.269902 0.288891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4535567 0.6934386 0.5775941 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 342.4792569531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010506 0.002888 -0.005948 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655972632582E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.012682986 0.016446177 -0.013368934 2 8 -0.000660338 0.007109145 0.005534411 3 8 0.009582345 0.001910996 0.004066238 4 6 -0.001515280 0.003441133 -0.000389230 5 6 0.002390436 0.000043733 -0.002813377 6 6 -0.003540340 -0.005765847 0.007452613 7 6 0.004161936 0.006395394 0.009110998 8 6 -0.001582790 -0.005089416 -0.002843433 9 6 -0.000371586 -0.000981353 -0.006072749 10 1 -0.000169789 -0.000097898 -0.006005232 11 1 -0.001165433 -0.002568031 0.008565995 12 1 0.000146191 0.000174769 -0.003294552 13 1 -0.000781140 -0.000119360 0.006827201 14 6 0.008284279 -0.009963434 -0.004839594 15 6 -0.030745068 -0.012916716 0.002686643 16 1 0.003135731 0.000497667 -0.001489359 17 1 -0.001513834 0.003590093 -0.001651623 18 1 0.001308448 -0.000972299 -0.000395722 19 1 0.000353245 -0.001134755 -0.001080294 ------------------------------------------------------------------- Cartesian Forces: Max 0.030745068 RMS 0.006844685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093782936 RMS 0.021026651 Search for a saddle point. Step number 81 out of a maximum of 97 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 --- 0.00019 0.00704 0.01181 0.02135 0.02244 Eigenvalues --- 0.02584 0.02740 0.03111 0.03787 0.03982 Eigenvalues --- 0.04660 0.05633 0.07406 0.08149 0.08898 Eigenvalues --- 0.09063 0.10914 0.11005 0.11087 0.12523 Eigenvalues --- 0.13675 0.14643 0.15275 0.15726 0.17202 Eigenvalues --- 0.17901 0.19037 0.20855 0.22183 0.25714 Eigenvalues --- 0.27258 0.27475 0.27750 0.28163 0.28606 Eigenvalues --- 0.28972 0.29162 0.32906 0.34826 0.38435 Eigenvalues --- 0.40442 0.46153 0.49364 0.51974 0.52498 Eigenvalues --- 0.52960 0.68059 0.94277 1.74368 7.47469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D29 D33 1 0.33984 0.32068 0.28414 0.28350 0.26498 D16 D20 D32 D19 D8 1 0.25535 -0.25011 0.22780 -0.19503 -0.19153 RFO step: Lambda0=3.779714937D-04 Lambda=-1.70517894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.16795636 RMS(Int)= 0.03801210 Iteration 2 RMS(Cart)= 0.07219897 RMS(Int)= 0.00391580 Iteration 3 RMS(Cart)= 0.00322310 RMS(Int)= 0.00288249 Iteration 4 RMS(Cart)= 0.00001960 RMS(Int)= 0.00288247 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00288247 Iteration 1 RMS(Cart)= 0.00031531 RMS(Int)= 0.00006068 Iteration 2 RMS(Cart)= 0.00004655 RMS(Int)= 0.00006439 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00006552 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00006570 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20177 -0.00998 0.00000 -0.01819 -0.01819 3.18358 R2 2.76169 0.00934 0.00000 0.01387 0.01387 2.77556 R3 2.74372 0.03043 0.00000 0.00000 0.00000 2.74372 R4 3.77587 -0.02129 0.00000 -0.17037 -0.17336 3.60251 R5 2.63368 -0.00486 0.00000 -0.00518 -0.00521 2.62847 R6 2.65537 -0.01139 0.00000 -0.00301 -0.00351 2.65185 R7 2.05816 -0.00004 0.00000 0.00041 0.00041 2.05858 R8 2.65937 0.00318 0.00000 0.02163 0.02248 2.68185 R9 2.05557 -0.00022 0.00000 -0.00316 -0.00316 2.05241 R10 2.65264 0.02679 0.00000 0.00018 0.00053 2.65318 R11 2.83174 -0.01903 0.00000 -0.03789 -0.03789 2.79385 R12 2.64433 0.00769 0.00000 0.01627 0.01631 2.66063 R13 2.83690 0.03643 0.00000 0.01784 0.01784 2.85475 R14 2.63885 -0.00235 0.00000 -0.01312 -0.01385 2.62500 R15 2.05538 -0.00019 0.00000 0.00201 0.00201 2.05739 R16 2.05782 -0.00008 0.00000 0.00005 0.00005 2.05787 R17 2.09159 -0.00036 0.00000 -0.00311 -0.00311 2.08848 R18 2.07328 0.01065 0.00000 -0.00543 -0.00252 2.07076 R19 2.12123 -0.00054 0.00000 -0.02281 -0.02281 2.09842 R20 2.09188 0.00120 0.00000 0.01656 0.01656 2.10844 A1 1.89633 0.00061 0.00000 0.01264 0.01264 1.90897 A2 2.09149 0.02910 0.00000 0.03005 0.03402 2.12551 A3 2.64616 0.03573 0.00000 0.09052 0.08750 2.73366 A4 2.10154 -0.00303 0.00000 -0.00329 -0.00417 2.09737 A5 2.09509 0.00112 0.00000 0.00230 0.00069 2.09578 A6 2.08480 0.00183 0.00000 -0.00413 -0.00542 2.07937 A7 2.08274 0.00756 0.00000 0.00061 0.00110 2.08384 A8 2.10729 -0.00432 0.00000 -0.00047 -0.00301 2.10428 A9 2.08974 -0.00291 0.00000 -0.00753 -0.00959 2.08015 A10 2.06847 0.00402 0.00000 0.02213 0.02086 2.08933 A11 2.11021 -0.03647 0.00000 -0.07170 -0.07326 2.03695 A12 2.08445 0.03176 0.00000 0.02533 0.02104 2.10549 A13 2.12066 -0.02824 0.00000 -0.04354 -0.04487 2.07579 A14 2.03903 0.08987 0.00000 0.10032 0.09610 2.13514 A15 2.12223 -0.06154 0.00000 -0.05018 -0.05324 2.06900 A16 2.06985 0.01944 0.00000 0.03264 0.03274 2.10259 A17 2.10577 -0.00982 0.00000 -0.01935 -0.01970 2.08608 A18 2.10669 -0.00945 0.00000 -0.01181 -0.01220 2.09450 A19 2.10028 0.00009 0.00000 -0.00344 -0.00536 2.09491 A20 2.08302 0.00020 0.00000 0.00448 0.00341 2.08643 A21 2.09282 -0.00016 0.00000 0.00983 0.00867 2.10149 A22 1.86884 0.09378 0.00000 0.08561 0.08579 1.95463 A23 1.93942 -0.02263 0.00000 0.00492 0.00238 1.94179 A24 1.94165 -0.00158 0.00000 -0.01684 -0.01694 1.92471 A25 2.00199 -0.03506 0.00000 0.00690 0.01415 2.01614 A26 1.91943 0.00192 0.00000 0.02791 0.02191 1.94134 A27 1.85777 0.00317 0.00000 0.05721 0.05738 1.91515 A28 1.95368 -0.00034 0.00000 -0.03237 -0.03220 1.92148 A29 1.79887 -0.00038 0.00000 0.01537 0.01573 1.81460 D1 -1.27836 -0.03089 0.00000 0.11621 0.12584 -1.15252 D2 -1.10593 0.01788 0.00000 0.00617 -0.00346 -1.10939 D3 -1.18274 -0.04669 0.00000 0.12338 0.11552 -1.06723 D4 0.94087 -0.00186 0.00000 0.16074 0.15486 1.09573 D5 0.17702 -0.00230 0.00000 -0.03248 -0.03232 0.14470 D6 -2.87566 -0.00652 0.00000 0.06409 0.06495 -2.81071 D7 -2.90050 -0.00090 0.00000 0.06082 0.06129 -2.83921 D8 0.33001 -0.00513 0.00000 0.15739 0.15856 0.48856 D9 -0.05563 0.00314 0.00000 -0.04315 -0.04269 -0.09832 D10 2.95834 0.00429 0.00000 0.05530 0.05669 3.01503 D11 3.02227 0.00173 0.00000 -0.13566 -0.13520 2.88706 D12 -0.24694 0.00288 0.00000 -0.03722 -0.03582 -0.28277 D13 -0.24152 -0.00205 0.00000 0.04155 0.04152 -0.20000 D14 2.68506 -0.00161 0.00000 -0.08324 -0.08008 2.60498 D15 2.81207 0.00206 0.00000 -0.05368 -0.05406 2.75801 D16 -0.54454 0.00249 0.00000 -0.17847 -0.17566 -0.72020 D17 0.19159 0.00201 0.00000 0.01521 0.01442 0.20601 D18 -3.00312 0.00209 0.00000 0.15283 0.15564 -2.84748 D19 -2.73823 0.01013 0.00000 0.15036 0.15266 -2.58556 D20 0.35025 0.01020 0.00000 0.28798 0.29388 0.64413 D21 -1.73932 0.00156 0.00000 0.23483 0.23323 -1.50609 D22 0.21372 0.00271 0.00000 0.26906 0.26716 0.48088 D23 1.18531 -0.00146 0.00000 0.10838 0.11027 1.29558 D24 3.13835 -0.00032 0.00000 0.14260 0.14420 -3.00063 D25 -0.07145 -0.00259 0.00000 -0.08756 -0.08854 -0.15998 D26 3.02565 0.00146 0.00000 -0.04999 -0.05182 2.97383 D27 3.12579 -0.00731 0.00000 -0.23630 -0.22892 2.89688 D28 -0.06029 -0.00326 0.00000 -0.19874 -0.19221 -0.25250 D29 0.67695 0.02233 0.00000 -0.34305 -0.34595 0.33100 D30 -1.44526 -0.00943 0.00000 -0.39425 -0.39623 -1.84149 D31 2.64551 0.01761 0.00000 -0.42372 -0.42328 2.22223 D32 -2.51781 0.02350 0.00000 -0.20507 -0.20501 -2.72282 D33 1.64317 -0.00826 0.00000 -0.25627 -0.25529 1.38787 D34 -0.54925 0.01878 0.00000 -0.28574 -0.28234 -0.83159 D35 0.00147 0.00064 0.00000 0.10196 0.10424 0.10572 D36 -3.01178 -0.00055 0.00000 0.00337 0.00439 -3.00739 D37 -3.09560 -0.00341 0.00000 0.06458 0.06754 -3.02806 D38 0.17433 -0.00459 0.00000 -0.03402 -0.03231 0.14202 Item Value Threshold Converged? Maximum Force 0.089867 0.000450 NO RMS Force 0.020843 0.000300 NO Maximum Displacement 0.829036 0.001800 NO RMS Displacement 0.226651 0.001200 NO Predicted change in Energy=-8.655595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.395619 -0.334415 -0.016572 2 8 0 1.639381 1.016791 -0.680269 3 8 0 3.041468 0.040707 1.248112 4 6 0 -2.943327 -0.923371 -0.120207 5 6 0 -1.676738 -1.488466 -0.225564 6 6 0 -0.532454 -0.681153 0.004479 7 6 0 -0.671306 0.713017 0.095188 8 6 0 -1.962496 1.263097 0.207241 9 6 0 -3.085825 0.463682 0.038009 10 1 0 -3.818992 -1.562306 -0.012222 11 1 0 -1.548311 -2.481775 -0.645598 12 1 0 -2.076805 2.321486 0.435419 13 1 0 -4.078789 0.909201 0.000504 14 6 0 0.504711 1.652284 -0.034725 15 6 0 0.656427 -1.357920 0.565140 16 1 0 0.782280 2.057703 0.955227 17 1 0 0.389652 2.453352 -0.773525 18 1 0 0.585689 -1.383295 1.673029 19 1 0 0.659315 -2.434109 0.270722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.684680 0.000000 3 O 1.468762 2.576284 0.000000 4 C 5.372332 5.007905 6.214460 0.000000 5 C 4.237878 4.180875 5.174124 1.390927 0.000000 6 C 2.948607 2.840557 3.852353 2.426216 1.419176 7 C 3.242781 2.456194 3.945367 2.808245 2.441373 8 C 4.647074 3.717776 5.255216 2.418656 2.800014 9 C 5.539510 4.811385 6.259950 1.403301 2.421957 10 H 6.334755 6.073867 7.157094 1.089352 2.154116 11 H 4.534469 4.733133 5.569122 2.156554 1.086087 12 H 5.221176 4.093535 5.662079 3.404215 3.887504 13 H 6.592786 5.759557 7.280718 2.159205 3.401435 14 C 2.742778 1.451914 3.267719 4.304680 3.828766 15 C 2.100176 2.855958 2.847987 3.690090 2.466965 16 H 3.044583 2.119662 3.042693 4.891167 4.473964 17 H 3.516891 1.906365 4.115823 4.789346 4.484213 18 H 2.689005 3.522598 2.870398 3.985120 2.955384 19 H 2.739709 3.711283 3.571366 3.926090 2.568596 6 7 8 9 10 6 C 0.000000 7 C 1.404001 0.000000 8 C 2.422032 1.407947 0.000000 9 C 2.798477 2.428033 1.389091 0.000000 10 H 3.402652 3.885429 3.387867 2.155153 0.000000 11 H 2.167211 3.394790 3.863023 3.392195 2.530332 12 H 3.403905 2.162951 1.088723 2.151161 4.280121 13 H 3.886609 3.414439 2.155616 1.088977 2.485157 14 C 2.553855 1.510667 2.509407 3.782858 5.387810 15 C 1.478443 2.504498 3.722443 4.195301 4.517133 16 H 3.183361 2.158879 2.953756 4.283040 5.933981 17 H 3.358675 2.215640 2.812687 4.086113 5.866667 18 H 2.127747 2.909320 3.955398 4.423193 4.719463 19 H 2.136365 3.421369 4.532908 4.741036 4.571141 11 12 13 14 15 11 H 0.000000 12 H 4.951688 0.000000 13 H 4.280127 2.488300 0.000000 14 C 4.656018 2.707968 4.643477 0.000000 15 C 2.754960 4.585348 5.280239 3.073139 0.000000 16 H 5.348005 2.917902 5.085326 1.105176 3.440129 17 H 5.303541 2.749972 4.790667 1.095799 4.048332 18 H 3.337161 4.727151 5.459875 3.483923 1.110435 19 H 2.390717 5.489004 5.805202 4.100708 1.115739 16 17 18 19 16 H 0.000000 17 H 1.816391 0.000000 18 H 3.520562 4.554550 0.000000 19 H 4.545333 5.005043 1.753881 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 16 0 2.274054 -0.397598 -0.307400 2 8 0 1.519903 1.020504 -0.815720 3 8 0 3.015450 -0.137394 0.933523 4 6 0 -3.076300 -0.828014 -0.082908 5 6 0 -1.838983 -1.418592 -0.317305 6 6 0 -0.655824 -0.663203 -0.108539 7 6 0 -0.742209 0.723432 0.093943 8 6 0 -2.004104 1.299223 0.335606 9 6 0 -3.162020 0.546521 0.186463 10 1 0 -3.963325 -1.448637 0.038345 11 1 0 -1.771903 -2.380461 -0.817198 12 1 0 -2.067852 2.340085 0.648435 13 1 0 -4.140024 1.021099 0.250922 14 6 0 0.452756 1.636698 -0.047894 15 6 0 0.545077 -1.413322 0.316845 16 1 0 0.809443 1.958153 0.947524 17 1 0 0.314793 2.494270 -0.715960 18 1 0 0.548150 -1.520477 1.422093 19 1 0 0.492678 -2.463808 -0.055454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3437543 0.6598354 0.5565320 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 338.5587457557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.000015 0.004973 0.017723 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.389287853594E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.052133510 -0.017762174 0.023999942 2 8 -0.001924720 -0.007384874 0.009647826 3 8 -0.006579114 -0.005936589 -0.008684234 4 6 -0.000435085 -0.001071775 0.004474564 5 6 0.002056263 0.009515660 -0.011863781 6 6 0.000325098 -0.001304560 0.018399296 7 6 0.000519013 0.006253465 -0.006682532 8 6 0.003308863 0.003607379 -0.008696332 9 6 -0.002669123 -0.001114991 0.004578321 10 1 -0.001137719 -0.000312895 -0.010140014 11 1 -0.000540776 -0.005167445 0.011294644 12 1 -0.000040874 0.001213845 -0.003673117 13 1 -0.000076453 -0.000265240 0.004721956 14 6 0.009583198 -0.018158323 0.004490138 15 6 0.034763586 0.011650720 -0.021945037 16 1 0.004766246 0.000091327 -0.001040466 17 1 -0.010623500 0.008228705 -0.001347501 18 1 0.007593764 0.006108593 -0.006735269 19 1 0.013244843 0.011809171 -0.000798405 ------------------------------------------------------------------- Cartesian Forces: Max 0.052133510 RMS 0.011810316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.206203312 RMS 0.043163083 Search for a saddle point. Step number 82 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00675 0.00845 0.01096 0.02193 0.02384 Eigenvalues --- 0.02729 0.03051 0.03280 0.03843 0.04090 Eigenvalues --- 0.04663 0.05624 0.08103 0.08483 0.08897 Eigenvalues --- 0.09525 0.10862 0.10965 0.11066 0.12551 Eigenvalues --- 0.13698 0.14518 0.15286 0.15693 0.17372 Eigenvalues --- 0.17719 0.19165 0.21229 0.22139 0.25454 Eigenvalues --- 0.27273 0.27470 0.27753 0.28191 0.28592 Eigenvalues --- 0.28948 0.29169 0.31948 0.35163 0.38244 Eigenvalues --- 0.40873 0.46140 0.49696 0.51978 0.52492 Eigenvalues --- 0.52982 0.68054 0.93941 1.80483 7.60499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D22 D21 D31 1 0.37127 0.35402 -0.31392 -0.29114 0.24419 D32 D30 D24 D4 D23 1 0.23212 0.22694 -0.22310 -0.21032 -0.20032 RFO step: Lambda0=2.127747086D-03 Lambda=-4.61848581D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11866384 RMS(Int)= 0.00854050 Iteration 2 RMS(Cart)= 0.01000678 RMS(Int)= 0.00202092 Iteration 3 RMS(Cart)= 0.00024900 RMS(Int)= 0.00201822 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00201822 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00201822 Iteration 1 RMS(Cart)= 0.00079063 RMS(Int)= 0.00014479 Iteration 2 RMS(Cart)= 0.00011273 RMS(Int)= 0.00015338 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00015591 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00015630 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18358 -0.00131 0.00000 -0.07519 -0.07519 3.10840 R2 2.77556 -0.01189 0.00000 -0.00526 -0.00526 2.77030 R3 2.74372 -0.09380 0.00000 0.00000 0.00000 2.74372 R4 3.60251 0.04273 0.00000 -0.03255 -0.03780 3.56471 R5 2.62847 0.01401 0.00000 0.00792 0.00742 2.63589 R6 2.65185 0.01837 0.00000 -0.00225 -0.00283 2.64903 R7 2.05858 0.00009 0.00000 -0.00083 -0.00083 2.05774 R8 2.68185 -0.00572 0.00000 -0.00615 -0.00609 2.67576 R9 2.05241 0.00029 0.00000 0.00626 0.00626 2.05867 R10 2.65318 -0.04260 0.00000 0.01693 0.01752 2.67070 R11 2.79385 0.02000 0.00000 -0.02051 -0.02051 2.77334 R12 2.66063 -0.01274 0.00000 -0.00567 -0.00517 2.65547 R13 2.85475 -0.07208 0.00000 -0.03299 -0.03299 2.82176 R14 2.62500 0.00691 0.00000 0.00454 0.00447 2.62948 R15 2.05739 0.00041 0.00000 0.00273 0.00273 2.06012 R16 2.05787 -0.00020 0.00000 -0.00284 -0.00284 2.05503 R17 2.08848 0.00030 0.00000 -0.01952 -0.01952 2.06897 R18 2.07076 -0.00148 0.00000 0.06040 0.06380 2.13456 R19 2.09842 -0.00734 0.00000 -0.00068 -0.00068 2.09774 R20 2.10844 -0.01115 0.00000 -0.01170 -0.01170 2.09674 A1 1.90897 0.00686 0.00000 0.05659 0.05659 1.96556 A2 2.12551 -0.06978 0.00000 0.04424 0.04548 2.17099 A3 2.73366 -0.08240 0.00000 0.07824 0.07481 2.80847 A4 2.09737 0.00616 0.00000 -0.00418 -0.00474 2.09263 A5 2.09578 -0.00321 0.00000 -0.01077 -0.01045 2.08534 A6 2.07937 -0.00214 0.00000 0.01331 0.01342 2.09280 A7 2.08384 -0.01149 0.00000 0.04145 0.04149 2.12534 A8 2.10428 0.00448 0.00000 -0.03955 -0.03954 2.06474 A9 2.08015 0.00674 0.00000 -0.00611 -0.00641 2.07373 A10 2.08933 -0.00782 0.00000 -0.04972 -0.04900 2.04033 A11 2.03695 0.07803 0.00000 0.04821 0.04781 2.08476 A12 2.10549 -0.06537 0.00000 0.00931 0.00891 2.11440 A13 2.07579 0.04749 0.00000 0.02995 0.02766 2.10345 A14 2.13514 -0.17472 0.00000 -0.01395 -0.01852 2.11661 A15 2.06900 0.12756 0.00000 -0.00370 -0.00841 2.06058 A16 2.10259 -0.03069 0.00000 0.00413 0.00490 2.10748 A17 2.08608 0.01533 0.00000 -0.00047 -0.00124 2.08484 A18 2.09450 0.01533 0.00000 -0.00395 -0.00477 2.08973 A19 2.09491 -0.00198 0.00000 -0.01707 -0.01754 2.07738 A20 2.08643 0.00130 0.00000 0.01511 0.01507 2.10151 A21 2.10149 0.00065 0.00000 0.00283 0.00279 2.10428 A22 1.95463 -0.20620 0.00000 -0.06231 -0.06493 1.88970 A23 1.94179 0.05426 0.00000 0.05477 0.05247 1.99426 A24 1.92471 0.02780 0.00000 0.11460 0.11530 2.04001 A25 2.01614 0.06175 0.00000 -0.04541 -0.04140 1.97474 A26 1.94134 -0.01306 0.00000 -0.03676 -0.04187 1.89946 A27 1.91515 0.00789 0.00000 0.00147 0.00119 1.91634 A28 1.92148 0.02036 0.00000 0.03564 0.03537 1.95685 A29 1.81460 0.00145 0.00000 0.02397 0.02342 1.83802 D1 -1.15252 0.03845 0.00000 0.00715 0.01322 -1.13930 D2 -1.10939 -0.03175 0.00000 -0.14785 -0.15392 -1.26332 D3 -1.06723 0.07946 0.00000 0.01599 0.01093 -1.05630 D4 1.09573 0.00374 0.00000 0.16076 0.15453 1.25026 D5 0.14470 -0.00037 0.00000 -0.02396 -0.02489 0.11981 D6 -2.81071 0.00064 0.00000 0.00257 0.00173 -2.80898 D7 -2.83921 -0.00612 0.00000 -0.01313 -0.01374 -2.85294 D8 0.48856 -0.00510 0.00000 0.01339 0.01289 0.50146 D9 -0.09832 -0.00143 0.00000 -0.02193 -0.02242 -0.12074 D10 3.01503 -0.00233 0.00000 0.01311 0.01344 3.02848 D11 2.88706 0.00415 0.00000 -0.03480 -0.03578 2.85128 D12 -0.28277 0.00326 0.00000 0.00024 0.00008 -0.28268 D13 -0.20000 0.00823 0.00000 0.05787 0.05760 -0.14240 D14 2.60498 0.01110 0.00000 0.08491 0.08474 2.68972 D15 2.75801 0.00703 0.00000 0.02802 0.02732 2.78533 D16 -0.72020 0.00989 0.00000 0.05506 0.05446 -0.66574 D17 0.20601 -0.00717 0.00000 -0.03552 -0.03485 0.17116 D18 -2.84748 -0.01838 0.00000 -0.20089 -0.20101 -3.04849 D19 -2.58556 -0.03862 0.00000 -0.07058 -0.06980 -2.65536 D20 0.64413 -0.04984 0.00000 -0.23595 -0.23596 0.40817 D21 -1.50609 -0.01543 0.00000 0.13217 0.13113 -1.37496 D22 0.48088 0.00199 0.00000 0.18149 0.18089 0.66177 D23 1.29558 -0.00042 0.00000 0.14752 0.14812 1.44370 D24 -3.00063 0.01700 0.00000 0.19684 0.19788 -2.80275 D25 -0.15998 0.00842 0.00000 -0.02191 -0.02206 -0.18204 D26 2.97383 0.00380 0.00000 -0.06524 -0.06568 2.90815 D27 2.89688 0.00392 0.00000 0.13653 0.13828 3.03515 D28 -0.25250 -0.00070 0.00000 0.09321 0.09466 -0.15784 D29 0.33100 -0.02531 0.00000 0.10334 0.09927 0.43027 D30 -1.84149 0.03309 0.00000 -0.00786 -0.01000 -1.85149 D31 2.22223 -0.02428 0.00000 -0.02033 -0.01774 2.20449 D32 -2.72282 -0.03269 0.00000 -0.06305 -0.06471 -2.78752 D33 1.38787 0.02571 0.00000 -0.17425 -0.17397 1.21390 D34 -0.83159 -0.03166 0.00000 -0.18672 -0.18172 -1.01330 D35 0.10572 -0.00692 0.00000 0.04626 0.04684 0.15255 D36 -3.00739 -0.00603 0.00000 0.01073 0.01072 -2.99668 D37 -3.02806 -0.00228 0.00000 0.08978 0.09056 -2.93750 D38 0.14202 -0.00138 0.00000 0.05424 0.05444 0.19646 Item Value Threshold Converged? Maximum Force 0.192012 0.000450 NO RMS Force 0.042008 0.000300 NO Maximum Displacement 0.494316 0.001800 NO RMS Displacement 0.124743 0.001200 NO Predicted change in Energy=-2.725672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.277514 -0.403990 0.021067 2 8 0 1.612869 0.981443 -0.565871 3 8 0 2.889220 -0.220874 1.340682 4 6 0 -2.947821 -0.916133 -0.063531 5 6 0 -1.669090 -1.468157 -0.139236 6 6 0 -0.504781 -0.672433 -0.012253 7 6 0 -0.687846 0.728622 0.017184 8 6 0 -1.976414 1.277700 0.130002 9 6 0 -3.105645 0.475372 -0.001394 10 1 0 -3.803636 -1.567732 0.105957 11 1 0 -1.568887 -2.491898 -0.497998 12 1 0 -2.089389 2.334993 0.370489 13 1 0 -4.097199 0.919489 -0.048091 14 6 0 0.477224 1.662501 0.029550 15 6 0 0.739476 -1.285617 0.466966 16 1 0 0.699598 2.164122 0.976979 17 1 0 0.434258 2.436861 -0.791686 18 1 0 0.703649 -1.395372 1.571020 19 1 0 0.876398 -2.314386 0.074554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.644894 0.000000 3 O 1.465980 2.590285 0.000000 4 C 5.251055 4.965182 6.043694 0.000000 5 C 4.090701 4.117501 4.952177 1.394853 0.000000 6 C 2.795414 2.743399 3.681518 2.455700 1.415951 7 C 3.174302 2.386873 3.930469 2.796287 2.411046 8 C 4.575571 3.668100 5.233150 2.407070 2.776088 9 C 5.454557 4.779029 6.182582 1.401804 2.420743 10 H 6.192083 6.023967 6.937787 1.088911 2.150889 11 H 4.407220 4.710868 5.330385 2.138517 1.089402 12 H 5.166621 4.051615 5.679812 3.390442 3.860106 13 H 6.511018 5.733831 7.213817 2.165829 3.406593 14 C 2.740712 1.451914 3.329247 4.288234 3.799496 15 C 1.828019 2.639911 2.553127 3.743542 2.490380 16 H 3.162086 2.147831 3.258055 4.886133 4.477730 17 H 3.482614 1.886361 4.199688 4.817804 4.483183 18 H 2.421208 3.322986 2.491831 4.029225 2.925775 19 H 2.369725 3.437298 3.168174 4.074166 2.690969 6 7 8 9 10 6 C 0.000000 7 C 1.413271 0.000000 8 C 2.447235 1.405212 0.000000 9 C 2.842898 2.431097 1.391459 0.000000 10 H 3.420231 3.871598 3.381686 2.161710 0.000000 11 H 2.163035 3.378372 3.843218 3.378303 2.492578 12 H 3.420831 2.160919 1.090168 2.151572 4.270817 13 H 3.929500 3.415315 2.158185 1.087474 2.509219 14 C 2.533377 1.493209 2.485660 3.774545 5.363395 15 C 1.467590 2.509325 3.749693 4.255044 4.566156 16 H 3.236534 2.215145 2.943494 4.276560 5.913081 17 H 3.340212 2.198060 2.829223 4.123459 5.899345 18 H 2.118891 2.976914 4.050257 4.525802 4.742544 19 H 2.147370 3.421995 4.587449 4.862631 4.739324 11 12 13 14 15 11 H 0.000000 12 H 4.931943 0.000000 13 H 4.269935 2.492019 0.000000 14 C 4.660891 2.675068 4.635024 0.000000 15 C 2.777554 4.595715 5.340525 2.991907 0.000000 16 H 5.385174 2.859279 5.060548 1.094849 3.487464 17 H 5.328368 2.780255 4.836264 1.129561 3.941346 18 H 3.263069 4.812271 5.570300 3.431907 1.110074 19 H 2.517686 5.522697 5.933773 3.997123 1.109549 16 17 18 19 16 H 0.000000 17 H 1.809134 0.000000 18 H 3.608726 4.510095 0.000000 19 H 4.571942 4.849763 1.764607 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 16 0 2.201610 -0.345634 -0.311384 2 8 0 1.481986 1.075643 -0.721002 3 8 0 2.916175 -0.268112 0.966304 4 6 0 -3.009787 -0.922259 -0.024301 5 6 0 -1.737370 -1.447630 -0.249143 6 6 0 -0.572351 -0.649436 -0.146510 7 6 0 -0.762490 0.741170 0.019012 8 6 0 -2.041704 1.260274 0.281234 9 6 0 -3.172068 0.456376 0.170855 10 1 0 -3.844500 -1.598031 0.155459 11 1 0 -1.659023 -2.435195 -0.702323 12 1 0 -2.142538 2.291259 0.620894 13 1 0 -4.167321 0.888833 0.241931 14 6 0 0.393077 1.686865 0.019768 15 6 0 0.710791 -1.283961 0.177137 16 1 0 0.687356 2.108205 0.986498 17 1 0 0.278628 2.528321 -0.725054 18 1 0 0.764694 -1.488785 1.266819 19 1 0 0.823065 -2.273122 -0.312816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3816601 0.6876195 0.5737878 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 341.5371043884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.011245 0.000621 -0.011826 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580102263993E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-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 16 -0.002914032 -0.001041250 0.006875960 2 8 0.002533245 0.012066382 0.005962293 3 8 0.005338266 0.002699058 0.000280733 4 6 0.002657422 0.002128217 0.005358364 5 6 0.004060452 0.000207350 -0.017110784 6 6 -0.023031714 0.012709499 0.012257102 7 6 -0.002326216 -0.000429560 0.015012481 8 6 0.001825660 0.002010628 -0.007718595 9 6 -0.000660972 -0.003160513 0.005491558 10 1 -0.001720193 -0.000394155 -0.010133028 11 1 0.001053385 -0.004583776 0.012530372 12 1 -0.000044244 0.001196926 -0.005835509 13 1 -0.000389691 -0.000287034 0.004070682 14 6 0.013044864 -0.003177504 -0.026828592 15 6 0.010841816 -0.015204220 -0.014342787 16 1 0.004054641 -0.006255771 0.002747202 17 1 -0.010444582 0.003081031 0.007379519 18 1 -0.001556254 0.000346408 0.002300831 19 1 -0.002321854 -0.001911717 0.001702197 ------------------------------------------------------------------- Cartesian Forces: Max 0.026828592 RMS 0.008227306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032712617 RMS 0.008073123 Search for a saddle point. Step number 83 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.01435 0.00441 0.00908 0.02222 0.02369 Eigenvalues --- 0.02708 0.02909 0.03157 0.03829 0.04410 Eigenvalues --- 0.05227 0.05607 0.08583 0.08787 0.08891 Eigenvalues --- 0.10358 0.10844 0.10937 0.11081 0.12382 Eigenvalues --- 0.13830 0.14372 0.15265 0.15975 0.17493 Eigenvalues --- 0.17928 0.19284 0.21880 0.22294 0.25285 Eigenvalues --- 0.27310 0.27470 0.27781 0.28026 0.28584 Eigenvalues --- 0.28937 0.29169 0.31881 0.35224 0.38313 Eigenvalues --- 0.41468 0.46160 0.49617 0.52024 0.52520 Eigenvalues --- 0.53002 0.68049 0.94223 1.85427 7.71730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D23 D22 D24 D33 1 0.37983 0.36688 0.36373 0.35078 -0.26688 D34 D32 D30 D8 D4 1 -0.21596 -0.21196 -0.17418 -0.15912 0.15496 RFO step: Lambda0=1.038845351D-03 Lambda=-2.17234967D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09521718 RMS(Int)= 0.01546488 Iteration 2 RMS(Cart)= 0.02329081 RMS(Int)= 0.00261576 Iteration 3 RMS(Cart)= 0.00035942 RMS(Int)= 0.00257724 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00257724 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00257724 Iteration 1 RMS(Cart)= 0.00072268 RMS(Int)= 0.00014198 Iteration 2 RMS(Cart)= 0.00010999 RMS(Int)= 0.00015086 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00015366 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00015412 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00015419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10840 0.00214 0.00000 0.04409 0.04409 3.15249 R2 2.77030 0.00282 0.00000 0.00224 0.00224 2.77254 R3 2.74372 -0.00918 0.00000 0.00000 0.00000 2.74372 R4 3.56471 0.00054 0.00000 0.13644 0.13109 3.69579 R5 2.63589 -0.00253 0.00000 0.00054 0.00091 2.63680 R6 2.64903 -0.00340 0.00000 -0.00288 -0.00319 2.64584 R7 2.05774 0.00001 0.00000 0.00042 0.00042 2.05816 R8 2.67576 -0.00189 0.00000 -0.01273 -0.01210 2.66366 R9 2.05867 0.00028 0.00000 -0.00169 -0.00169 2.05698 R10 2.67070 0.00901 0.00000 -0.00788 -0.00756 2.66314 R11 2.77334 0.00953 0.00000 0.03832 0.03832 2.81167 R12 2.65547 0.00090 0.00000 -0.00404 -0.00441 2.65105 R13 2.82176 0.01364 0.00000 0.01820 0.01820 2.83996 R14 2.62948 0.00114 0.00000 0.00845 0.00781 2.63728 R15 2.06012 -0.00012 0.00000 -0.00186 -0.00186 2.05826 R16 2.05503 0.00006 0.00000 0.00172 0.00172 2.05675 R17 2.06897 0.00033 0.00000 0.01537 0.01537 2.08433 R18 2.13456 -0.00216 0.00000 -0.04998 -0.04577 2.08879 R19 2.09774 0.00230 0.00000 0.00550 0.00550 2.10323 R20 2.09674 0.00088 0.00000 -0.00591 -0.00591 2.09083 A1 1.96556 -0.00330 0.00000 -0.04570 -0.04570 1.91986 A2 2.17099 -0.00338 0.00000 -0.06749 -0.06516 2.10583 A3 2.80847 -0.00348 0.00000 -0.10899 -0.11052 2.69794 A4 2.09263 -0.00083 0.00000 0.00306 0.00270 2.09533 A5 2.08534 0.00081 0.00000 0.00711 0.00621 2.09155 A6 2.09280 0.00050 0.00000 0.00015 -0.00076 2.09204 A7 2.12534 0.00112 0.00000 -0.02372 -0.02391 2.10143 A8 2.06474 0.00048 0.00000 0.02607 0.02407 2.08881 A9 2.07373 -0.00083 0.00000 0.01613 0.01404 2.08777 A10 2.04033 0.00309 0.00000 0.03588 0.03531 2.07563 A11 2.08476 -0.01898 0.00000 -0.01667 -0.01983 2.06493 A12 2.11440 0.01751 0.00000 0.01383 0.01119 2.12560 A13 2.10345 -0.00811 0.00000 -0.01192 -0.01192 2.09153 A14 2.11661 0.02891 0.00000 -0.00265 -0.00311 2.11350 A15 2.06058 -0.02055 0.00000 0.01753 0.01713 2.07771 A16 2.10748 0.00376 0.00000 -0.00626 -0.00722 2.10027 A17 2.08484 -0.00193 0.00000 0.00541 0.00564 2.09048 A18 2.08973 -0.00179 0.00000 0.00233 0.00258 2.09231 A19 2.07738 0.00141 0.00000 0.01515 0.01441 2.09179 A20 2.10151 -0.00079 0.00000 -0.00710 -0.00687 2.09463 A21 2.10428 -0.00060 0.00000 -0.00788 -0.00765 2.09663 A22 1.88970 0.03271 0.00000 0.03644 0.03533 1.92503 A23 1.99426 -0.02113 0.00000 -0.05463 -0.05776 1.93650 A24 2.04001 -0.00510 0.00000 -0.05716 -0.05702 1.98299 A25 1.97474 -0.01328 0.00000 0.00756 0.01286 1.98760 A26 1.89946 0.00236 0.00000 -0.00199 -0.00966 1.88981 A27 1.91634 -0.00328 0.00000 -0.01741 -0.01743 1.89891 A28 1.95685 -0.00210 0.00000 0.00367 0.00365 1.96050 A29 1.83802 0.00009 0.00000 -0.00516 -0.00520 1.83282 D1 -1.13930 -0.01583 0.00000 -0.12095 -0.10967 -1.24897 D2 -1.26332 0.00267 0.00000 0.05898 0.04770 -1.21562 D3 -1.05630 -0.01424 0.00000 -0.01571 -0.02277 -1.07907 D4 1.25026 -0.00970 0.00000 -0.10873 -0.11627 1.13399 D5 0.11981 0.00060 0.00000 -0.02562 -0.02515 0.09466 D6 -2.80898 -0.00345 0.00000 -0.12797 -0.12833 -2.93731 D7 -2.85294 -0.00267 0.00000 -0.09513 -0.09474 -2.94768 D8 0.50146 -0.00672 0.00000 -0.19748 -0.19793 0.30353 D9 -0.12074 0.00223 0.00000 0.05963 0.06002 -0.06072 D10 3.02848 0.00009 0.00000 0.03477 0.03479 3.06327 D11 2.85128 0.00555 0.00000 0.13012 0.13031 2.98160 D12 -0.28268 0.00341 0.00000 0.10526 0.10508 -0.17760 D13 -0.14240 -0.00159 0.00000 0.00748 0.00706 -0.13533 D14 2.68972 0.00727 0.00000 0.12376 0.12292 2.81264 D15 2.78533 0.00264 0.00000 0.11148 0.11138 2.89671 D16 -0.66574 0.01149 0.00000 0.22776 0.22724 -0.43850 D17 0.17116 -0.00128 0.00000 -0.02829 -0.02804 0.14312 D18 -3.04849 0.00176 0.00000 0.01785 0.01771 -3.03079 D19 -2.65536 -0.00336 0.00000 -0.14103 -0.14248 -2.79785 D20 0.40817 -0.00032 0.00000 -0.09489 -0.09673 0.31143 D21 -1.37496 -0.00301 0.00000 -0.11819 -0.11746 -1.49242 D22 0.66177 -0.00625 0.00000 -0.13343 -0.13265 0.52912 D23 1.44370 0.00324 0.00000 0.00680 0.00603 1.44973 D24 -2.80275 0.00000 0.00000 -0.00843 -0.00917 -2.81192 D25 -0.18204 0.00406 0.00000 0.07123 0.07035 -0.11170 D26 2.90815 0.00468 0.00000 0.10473 0.10432 3.01246 D27 3.03515 -0.00105 0.00000 0.02738 0.02640 3.06155 D28 -0.15784 -0.00043 0.00000 0.06088 0.06036 -0.09748 D29 0.43027 -0.00889 0.00000 0.12359 0.12075 0.55103 D30 -1.85149 -0.00561 0.00000 0.21632 0.21564 -1.63585 D31 2.20449 0.00857 0.00000 0.26506 0.26806 2.47255 D32 -2.78752 -0.00546 0.00000 0.16738 0.16489 -2.62263 D33 1.21390 -0.00218 0.00000 0.26011 0.25977 1.47368 D34 -1.01330 0.01201 0.00000 0.30885 0.31220 -0.70111 D35 0.15255 -0.00370 0.00000 -0.08280 -0.08303 0.06952 D36 -2.99668 -0.00157 0.00000 -0.05790 -0.05777 -3.05444 D37 -2.93750 -0.00432 0.00000 -0.11648 -0.11712 -3.05462 D38 0.19646 -0.00218 0.00000 -0.09158 -0.09186 0.10460 Item Value Threshold Converged? Maximum Force 0.033890 0.000450 NO RMS Force 0.008049 0.000300 NO Maximum Displacement 0.435014 0.001800 NO RMS Displacement 0.112455 0.001200 NO Predicted change in Energy=-1.684309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.269212 -0.395208 -0.069155 2 8 0 1.609115 1.033549 -0.622241 3 8 0 3.015704 -0.156124 1.171072 4 6 0 -2.959603 -0.916525 -0.080999 5 6 0 -1.683097 -1.479941 -0.087923 6 6 0 -0.542905 -0.665146 0.063383 7 6 0 -0.700010 0.735320 0.055500 8 6 0 -1.987000 1.293383 0.072344 9 6 0 -3.111823 0.474612 -0.037470 10 1 0 -3.835702 -1.560271 -0.015821 11 1 0 -1.562188 -2.538049 -0.312941 12 1 0 -2.108428 2.369574 0.188054 13 1 0 -4.104308 0.916082 -0.105760 14 6 0 0.492191 1.650174 0.070803 15 6 0 0.734554 -1.308229 0.473624 16 1 0 0.786818 1.975179 1.082797 17 1 0 0.374547 2.549144 -0.561486 18 1 0 0.759348 -1.380487 1.583981 19 1 0 0.813075 -2.352527 0.116629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668226 0.000000 3 O 1.467165 2.570950 0.000000 4 C 5.254752 4.996891 6.152251 0.000000 5 C 4.098505 4.176336 5.041457 1.395333 0.000000 6 C 2.828150 2.826099 3.761619 2.434023 1.409546 7 C 3.179608 2.424940 3.980666 2.802319 2.427841 8 C 4.581124 3.671785 5.323093 2.419332 2.794524 9 C 5.450975 4.789742 6.277340 1.400117 2.421586 10 H 6.215319 6.061492 7.093808 1.089131 2.155310 11 H 4.396683 4.786349 5.369633 2.153115 1.088506 12 H 5.184005 4.032576 5.796741 3.405193 3.882761 13 H 6.507118 5.737923 7.312626 2.160883 3.406392 14 C 2.713112 1.451914 3.292631 4.304169 3.815061 15 C 1.866384 2.729414 2.649043 3.756040 2.487942 16 H 3.023776 2.114236 3.085155 4.873608 4.405556 17 H 3.535725 1.955729 4.158838 4.833042 4.548811 18 H 2.446083 3.378918 2.600135 4.100978 2.961536 19 H 2.446620 3.555998 3.284451 4.041566 2.652192 6 7 8 9 10 6 C 0.000000 7 C 1.409272 0.000000 8 C 2.433377 1.402876 0.000000 9 C 2.812216 2.427644 1.395591 0.000000 10 H 3.413215 3.886823 3.401296 2.159912 0.000000 11 H 2.165254 3.405003 3.874117 3.399026 2.492628 12 H 3.417006 2.161480 1.089184 2.156049 4.297526 13 H 3.900318 3.412906 2.158025 1.088387 2.492502 14 C 2.536175 1.502842 2.504734 3.792438 5.389353 15 C 1.487870 2.531580 3.786327 4.270171 4.603295 16 H 3.127089 2.191631 3.029840 4.325056 5.922336 17 H 3.400564 2.196657 2.748742 4.090606 5.908574 18 H 2.125981 2.990421 4.120322 4.588733 4.868899 19 H 2.165358 3.439181 4.597286 4.839554 4.717662 11 12 13 14 15 11 H 0.000000 12 H 4.963279 0.000000 13 H 4.293754 2.486464 0.000000 14 C 4.680699 2.700834 4.658097 0.000000 15 C 2.721427 4.657288 5.357036 2.995522 0.000000 16 H 5.275902 3.055906 5.143683 1.102980 3.339850 17 H 5.449059 2.599850 4.789021 1.105340 4.010035 18 H 3.213689 4.922978 5.637784 3.397939 1.112982 19 H 2.420913 5.553244 5.908800 4.015804 1.106422 16 17 18 19 16 H 0.000000 17 H 1.789712 0.000000 18 H 3.392998 4.493673 0.000000 19 H 4.434323 4.967749 1.760930 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 16 0 2.185906 -0.363270 -0.343671 2 8 0 1.493806 1.106826 -0.721551 3 8 0 3.012925 -0.233635 0.861239 4 6 0 -3.033420 -0.901521 -0.058454 5 6 0 -1.761314 -1.457126 -0.199891 6 6 0 -0.611941 -0.654828 -0.051296 7 6 0 -0.766307 0.740075 0.077022 8 6 0 -2.048231 1.289418 0.228524 9 6 0 -3.179546 0.479494 0.119796 10 1 0 -3.904665 -1.551883 0.006091 11 1 0 -1.657685 -2.490285 -0.526523 12 1 0 -2.159536 2.350399 0.448187 13 1 0 -4.173452 0.921494 0.156855 14 6 0 0.426217 1.654437 0.096027 15 6 0 0.688414 -1.327231 0.214618 16 1 0 0.787506 1.888400 1.111556 17 1 0 0.269075 2.606087 -0.443829 18 1 0 0.786104 -1.498793 1.309950 19 1 0 0.741086 -2.334949 -0.239143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3906367 0.6793840 0.5641712 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 340.4080325722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000149 -0.002282 0.002679 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717078432945E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007551917 -0.004720938 0.003041321 2 8 -0.007834917 0.004043840 0.007335998 3 8 -0.002918533 -0.001298176 -0.001387829 4 6 0.001006674 0.000252129 0.002784182 5 6 0.000700376 0.001994606 -0.008347525 6 6 -0.000298894 0.000704707 0.007947821 7 6 0.002691177 0.000259707 0.006896253 8 6 -0.000086473 -0.000449744 -0.005807280 9 6 0.000143034 0.000230405 0.002365747 10 1 -0.000317069 -0.000153965 -0.006291407 11 1 -0.000354732 -0.001548217 0.007790316 12 1 -0.000077248 0.000374622 -0.002980544 13 1 -0.000181083 -0.000032663 0.003028886 14 6 0.009200520 -0.007130598 -0.008455794 15 6 0.007749259 0.005099410 -0.007327253 16 1 0.002205505 -0.003359723 0.000839448 17 1 -0.005053707 0.003342405 -0.000423498 18 1 -0.000269228 0.000229301 -0.000464220 19 1 0.001247257 0.002162893 -0.000544622 ------------------------------------------------------------------- Cartesian Forces: Max 0.009200520 RMS 0.004192666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035887431 RMS 0.008368007 Search for a saddle point. Step number 84 out of a maximum of 97 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 --- -0.01665 0.00918 0.01173 0.02224 0.02378 Eigenvalues --- 0.02740 0.03063 0.03332 0.03903 0.04465 Eigenvalues --- 0.05082 0.05618 0.08216 0.08707 0.08915 Eigenvalues --- 0.10155 0.10930 0.11023 0.11100 0.13013 Eigenvalues --- 0.13761 0.14545 0.15318 0.15971 0.17874 Eigenvalues --- 0.17998 0.19315 0.21658 0.22254 0.25538 Eigenvalues --- 0.27321 0.27473 0.27808 0.28211 0.28614 Eigenvalues --- 0.28981 0.29172 0.32284 0.35274 0.38452 Eigenvalues --- 0.40833 0.46173 0.49567 0.52041 0.52552 Eigenvalues --- 0.53048 0.68065 0.95165 1.81544 7.68158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 D33 1 0.37781 0.36665 0.36026 0.34910 -0.27370 D34 D32 D4 D30 D2 1 -0.22643 -0.22431 0.17622 -0.17422 -0.15653 RFO step: Lambda0=4.751774096D-05 Lambda=-8.13355452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07598469 RMS(Int)= 0.00515397 Iteration 2 RMS(Cart)= 0.00522863 RMS(Int)= 0.00039394 Iteration 3 RMS(Cart)= 0.00003225 RMS(Int)= 0.00039239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039239 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15249 0.00156 0.00000 0.00591 0.00591 3.15840 R2 2.77254 -0.00287 0.00000 -0.00097 -0.00097 2.77157 R3 2.74372 -0.02584 0.00000 0.00000 0.00000 2.74372 R4 3.69579 0.00722 0.00000 0.04208 0.04206 3.73785 R5 2.63680 0.00205 0.00000 -0.00397 -0.00371 2.63309 R6 2.64584 0.00337 0.00000 0.00150 0.00141 2.64725 R7 2.05816 -0.00003 0.00000 0.00031 0.00031 2.05847 R8 2.66366 -0.00158 0.00000 -0.00184 -0.00149 2.66217 R9 2.05698 -0.00014 0.00000 -0.00063 -0.00063 2.05635 R10 2.66314 -0.01094 0.00000 -0.00972 -0.00963 2.65351 R11 2.81167 0.00196 0.00000 -0.00362 -0.00362 2.80805 R12 2.65105 -0.00246 0.00000 0.00311 0.00285 2.65390 R13 2.83996 -0.01503 0.00000 -0.00602 -0.00602 2.83394 R14 2.63728 0.00032 0.00000 -0.00312 -0.00346 2.63382 R15 2.05826 0.00006 0.00000 0.00018 0.00018 2.05844 R16 2.05675 -0.00004 0.00000 -0.00001 -0.00001 2.05674 R17 2.08433 0.00037 0.00000 0.00488 0.00488 2.08921 R18 2.08879 0.00163 0.00000 0.00233 0.00235 2.09114 R19 2.10323 -0.00048 0.00000 0.00790 0.00790 2.11114 R20 2.09083 -0.00178 0.00000 0.00207 0.00207 2.09290 A1 1.91986 0.00141 0.00000 -0.00740 -0.00740 1.91246 A2 2.10583 -0.01223 0.00000 -0.01232 -0.01227 2.09356 A3 2.69794 -0.01451 0.00000 -0.02202 -0.02208 2.67586 A4 2.09533 0.00126 0.00000 0.00364 0.00305 2.09838 A5 2.09155 -0.00057 0.00000 0.00225 0.00136 2.09291 A6 2.09204 -0.00054 0.00000 0.00046 -0.00043 2.09161 A7 2.10143 -0.00317 0.00000 -0.00105 -0.00181 2.09961 A8 2.08881 0.00155 0.00000 0.00355 0.00181 2.09062 A9 2.08777 0.00174 0.00000 0.00686 0.00513 2.09290 A10 2.07563 -0.00024 0.00000 0.00487 0.00442 2.08005 A11 2.06493 0.01511 0.00000 0.00154 0.00036 2.06528 A12 2.12560 -0.01424 0.00000 0.00732 0.00617 2.13176 A13 2.09153 0.00879 0.00000 0.00308 0.00291 2.09444 A14 2.11350 -0.03291 0.00000 0.00264 0.00268 2.11617 A15 2.07771 0.02416 0.00000 -0.00529 -0.00525 2.07246 A16 2.10027 -0.00600 0.00000 -0.00085 -0.00144 2.09883 A17 2.09048 0.00315 0.00000 0.00163 0.00193 2.09240 A18 2.09231 0.00284 0.00000 -0.00074 -0.00044 2.09186 A19 2.09179 -0.00038 0.00000 0.00012 -0.00033 2.09146 A20 2.09463 0.00028 0.00000 0.00028 0.00046 2.09510 A21 2.09663 0.00009 0.00000 -0.00063 -0.00045 2.09617 A22 1.92503 -0.03589 0.00000 -0.00238 -0.00268 1.92235 A23 1.93650 0.00913 0.00000 -0.02968 -0.02999 1.90651 A24 1.98299 0.00301 0.00000 -0.01262 -0.01296 1.97003 A25 1.98760 0.00791 0.00000 -0.00706 -0.00709 1.98050 A26 1.88981 0.00026 0.00000 0.02939 0.02957 1.91937 A27 1.89891 -0.00043 0.00000 -0.01198 -0.01207 1.88685 A28 1.96050 0.00172 0.00000 -0.01021 -0.01029 1.95022 A29 1.83282 0.00048 0.00000 -0.00761 -0.00779 1.82504 D1 -1.24897 0.01197 0.00000 -0.00058 -0.00070 -1.24967 D2 -1.21562 -0.00700 0.00000 -0.00124 -0.00112 -1.21674 D3 -1.07907 0.01792 0.00000 0.00361 0.00345 -1.07561 D4 1.13399 0.00159 0.00000 -0.03687 -0.03656 1.09743 D5 0.09466 -0.00087 0.00000 -0.06338 -0.06334 0.03132 D6 -2.93731 -0.00229 0.00000 -0.16254 -0.16249 -3.09980 D7 -2.94768 -0.00259 0.00000 -0.13693 -0.13690 -3.08459 D8 0.30353 -0.00402 0.00000 -0.23610 -0.23605 0.06748 D9 -0.06072 0.00081 0.00000 0.06825 0.06838 0.00766 D10 3.06327 0.00045 0.00000 0.05352 0.05362 3.11689 D11 2.98160 0.00253 0.00000 0.14193 0.14199 3.12359 D12 -0.17760 0.00217 0.00000 0.12720 0.12723 -0.05037 D13 -0.13533 0.00150 0.00000 0.05261 0.05255 -0.08278 D14 2.81264 0.00343 0.00000 0.13058 0.13041 2.94305 D15 2.89671 0.00292 0.00000 0.15150 0.15162 3.04833 D16 -0.43850 0.00485 0.00000 0.22948 0.22948 -0.20902 D17 0.14312 -0.00131 0.00000 -0.04737 -0.04737 0.09575 D18 -3.03079 0.00020 0.00000 -0.03168 -0.03161 -3.06240 D19 -2.79785 -0.00677 0.00000 -0.12748 -0.12764 -2.92548 D20 0.31143 -0.00525 0.00000 -0.11180 -0.11188 0.19955 D21 -1.49242 -0.00175 0.00000 0.00364 0.00354 -1.48888 D22 0.52912 -0.00043 0.00000 -0.01901 -0.01897 0.51015 D23 1.44973 0.00200 0.00000 0.08364 0.08360 1.53333 D24 -2.81192 0.00332 0.00000 0.06100 0.06110 -2.75082 D25 -0.11170 0.00187 0.00000 0.05382 0.05379 -0.05791 D26 3.01246 0.00149 0.00000 0.05673 0.05676 3.06923 D27 3.06155 0.00144 0.00000 0.03831 0.03828 3.09983 D28 -0.09748 0.00106 0.00000 0.04123 0.04125 -0.05622 D29 0.55103 -0.00714 0.00000 0.07692 0.07698 0.62801 D30 -1.63585 0.00704 0.00000 0.12796 0.12785 -1.50800 D31 2.47255 -0.00246 0.00000 0.10398 0.10402 2.57657 D32 -2.62263 -0.00590 0.00000 0.09263 0.09270 -2.52993 D33 1.47368 0.00827 0.00000 0.14367 0.14356 1.61724 D34 -0.70111 -0.00123 0.00000 0.11969 0.11973 -0.58138 D35 0.06952 -0.00194 0.00000 -0.06398 -0.06390 0.00562 D36 -3.05444 -0.00158 0.00000 -0.04924 -0.04914 -3.10359 D37 -3.05462 -0.00156 0.00000 -0.06692 -0.06690 -3.12152 D38 0.10460 -0.00120 0.00000 -0.05219 -0.05214 0.05246 Item Value Threshold Converged? Maximum Force 0.032913 0.000450 NO RMS Force 0.007854 0.000300 NO Maximum Displacement 0.448482 0.001800 NO RMS Displacement 0.077845 0.001200 NO Predicted change in Energy=-5.629399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.246067 -0.386083 -0.128161 2 8 0 1.590565 1.069435 -0.623348 3 8 0 3.003849 -0.187263 1.111720 4 6 0 -2.955002 -0.912637 -0.083924 5 6 0 -1.683250 -1.477901 -0.016042 6 6 0 -0.546498 -0.656428 0.116550 7 6 0 -0.701778 0.738610 0.078316 8 6 0 -1.987610 1.300880 0.025631 9 6 0 -3.110359 0.479356 -0.058583 10 1 0 -3.833209 -1.555233 -0.132755 11 1 0 -1.568072 -2.558319 -0.075615 12 1 0 -2.108941 2.382692 0.064287 13 1 0 -4.103394 0.918242 -0.134979 14 6 0 0.485015 1.654711 0.113719 15 6 0 0.753551 -1.298523 0.441588 16 1 0 0.816398 1.889161 1.142058 17 1 0 0.336821 2.590382 -0.458197 18 1 0 0.816426 -1.413155 1.551077 19 1 0 0.808922 -2.333417 0.051047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671355 0.000000 3 O 1.466652 2.566539 0.000000 4 C 5.227843 4.988163 6.120755 0.000000 5 C 4.079727 4.192327 4.990640 1.393372 0.000000 6 C 2.816272 2.844835 3.716913 2.430376 1.408759 7 C 3.161860 2.420044 3.956873 2.798206 2.425925 8 C 4.559992 3.643910 5.320605 2.418162 2.795710 9 C 5.426337 4.771356 6.260794 1.400865 2.422665 10 H 6.190681 6.045402 7.082755 1.089294 2.154513 11 H 4.389650 4.841239 5.285275 2.152188 1.088172 12 H 5.164227 3.985452 5.817423 3.405434 3.884822 13 H 6.482050 5.716864 7.299953 2.161835 3.407748 14 C 2.706409 1.451914 3.276187 4.296982 3.812016 15 C 1.839773 2.727986 2.597657 3.765426 2.485880 16 H 2.972229 2.094742 3.016190 4.855571 4.350464 17 H 3.551548 1.977986 4.158484 4.821548 4.563673 18 H 2.432815 3.389788 2.545715 4.140944 2.951005 19 H 2.426852 3.556006 3.247878 4.025414 2.635779 6 7 8 9 10 6 C 0.000000 7 C 1.404175 0.000000 8 C 2.432309 1.404382 0.000000 9 C 2.809638 2.426359 1.393757 0.000000 10 H 3.416500 3.887432 3.404218 2.160455 0.000000 11 H 2.167425 3.412316 3.883257 3.406818 2.477962 12 H 3.417632 2.164095 1.089280 2.154210 4.303391 13 H 3.897995 3.413027 2.156096 1.088382 2.488189 14 C 2.530887 1.499657 2.499366 3.786537 5.386237 15 C 1.485955 2.529795 3.800511 4.282619 4.629701 16 H 3.064176 2.181782 3.074890 4.341487 5.925187 17 H 3.413556 2.189884 2.701830 4.061917 5.889073 18 H 2.118505 3.017294 4.189940 4.646746 4.947179 19 H 2.157254 3.423494 4.585778 4.825399 4.710492 11 12 13 14 15 11 H 0.000000 12 H 4.972494 0.000000 13 H 4.303239 2.482370 0.000000 14 C 4.690483 2.694625 4.653787 0.000000 15 C 2.691564 4.678414 5.369953 2.983488 0.000000 16 H 5.191195 3.156386 5.174733 1.105560 3.264344 17 H 5.503100 2.509556 4.755631 1.106585 4.013335 18 H 3.105375 5.017645 5.699371 3.404061 1.117165 19 H 2.390967 5.545790 5.893959 4.001750 1.107517 16 17 18 19 16 H 0.000000 17 H 1.811773 0.000000 18 H 3.327550 4.505054 0.000000 19 H 4.361253 4.972525 1.759837 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 16 0 2.168794 -0.347786 -0.376975 2 8 0 1.485030 1.144946 -0.689455 3 8 0 2.997637 -0.265625 0.830226 4 6 0 -3.020646 -0.907286 -0.082010 5 6 0 -1.746922 -1.468843 -0.143382 6 6 0 -0.604625 -0.657310 0.002138 7 6 0 -0.762313 0.733905 0.108734 8 6 0 -2.049205 1.290923 0.185732 9 6 0 -3.174697 0.474731 0.087460 10 1 0 -3.900004 -1.547364 -0.141947 11 1 0 -1.635080 -2.537680 -0.314253 12 1 0 -2.168411 2.363139 0.336313 13 1 0 -4.170637 0.913003 0.111899 14 6 0 0.424233 1.649343 0.163978 15 6 0 0.712390 -1.320106 0.187159 16 1 0 0.815038 1.784930 1.189235 17 1 0 0.242593 2.635169 -0.304727 18 1 0 0.839996 -1.541428 1.274721 19 1 0 0.745183 -2.311892 -0.304653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3910503 0.6861071 0.5670294 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 340.9290834242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005444 -0.000387 -0.001145 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769969682803E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 16 -0.002685107 -0.000757818 0.001368351 2 8 -0.008195979 0.003486376 0.005225681 3 8 0.000684220 0.000039298 -0.000198217 4 6 -0.000662060 -0.000198823 -0.000117650 5 6 -0.000468810 0.000812923 -0.001553685 6 6 0.000328048 -0.001573251 0.002935792 7 6 -0.000352555 0.002858582 0.003420896 8 6 -0.000032229 -0.000859758 -0.001797236 9 6 -0.000275376 -0.000041492 -0.001391016 10 1 0.000028220 0.000042611 -0.001473971 11 1 -0.000134072 -0.000162684 0.002085084 12 1 0.000118788 0.000100309 -0.001450523 13 1 -0.000208463 -0.000097742 0.001752962 14 6 0.011268867 -0.006756123 -0.006615777 15 6 0.000058212 0.000061381 -0.001600596 16 1 0.000455126 -0.000480824 -0.000008128 17 1 -0.002183062 0.001911526 0.000888678 18 1 0.000857983 0.000206452 -0.000882747 19 1 0.001398250 0.001409057 -0.000587899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011268867 RMS 0.002662457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013357884 RMS 0.002397600 Search for a saddle point. Step number 85 out of a maximum of 97 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 --- -0.01654 0.00932 0.01281 0.02280 0.02378 Eigenvalues --- 0.02746 0.03071 0.03347 0.03906 0.04485 Eigenvalues --- 0.05063 0.05622 0.08114 0.08719 0.08922 Eigenvalues --- 0.10208 0.10956 0.11037 0.11121 0.13093 Eigenvalues --- 0.13746 0.14550 0.15347 0.15986 0.17944 Eigenvalues --- 0.18119 0.19383 0.21620 0.22255 0.25573 Eigenvalues --- 0.27316 0.27471 0.27809 0.28223 0.28625 Eigenvalues --- 0.29013 0.29172 0.32357 0.35242 0.38498 Eigenvalues --- 0.40687 0.46174 0.49534 0.52044 0.52576 Eigenvalues --- 0.53081 0.68071 0.95421 1.80967 7.68828 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 D33 1 0.37805 0.36948 0.35629 0.34772 -0.28178 D34 D32 D4 D30 D2 1 -0.23460 -0.23126 0.18323 -0.18213 -0.15999 RFO step: Lambda0=5.769724342D-05 Lambda=-2.12683494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05939431 RMS(Int)= 0.00170696 Iteration 2 RMS(Cart)= 0.00229816 RMS(Int)= 0.00017142 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00017141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017141 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15840 0.00019 0.00000 -0.00119 -0.00119 3.15721 R2 2.77157 0.00019 0.00000 0.00076 0.00076 2.77233 R3 2.74372 -0.01336 0.00000 0.00000 0.00000 2.74372 R4 3.73785 0.00085 0.00000 0.04514 0.04497 3.78282 R5 2.63309 0.00088 0.00000 0.00038 0.00036 2.63345 R6 2.64725 0.00062 0.00000 -0.00246 -0.00251 2.64474 R7 2.05847 0.00002 0.00000 -0.00023 -0.00023 2.05824 R8 2.66217 0.00047 0.00000 -0.00153 -0.00149 2.66068 R9 2.05635 0.00003 0.00000 0.00118 0.00118 2.05753 R10 2.65351 -0.00107 0.00000 0.00324 0.00330 2.65680 R11 2.80805 0.00063 0.00000 0.00034 0.00034 2.80839 R12 2.65390 -0.00018 0.00000 -0.00017 -0.00015 2.65374 R13 2.83394 -0.00207 0.00000 0.00258 0.00258 2.83652 R14 2.63382 0.00078 0.00000 0.00139 0.00136 2.63518 R15 2.05844 0.00003 0.00000 0.00093 0.00093 2.05938 R16 2.05674 0.00003 0.00000 0.00003 0.00003 2.05678 R17 2.08921 0.00003 0.00000 0.00184 0.00184 2.09105 R18 2.09114 0.00155 0.00000 -0.00269 -0.00256 2.08858 R19 2.11114 -0.00085 0.00000 -0.00545 -0.00545 2.10569 R20 2.09290 -0.00104 0.00000 -0.00011 -0.00011 2.09279 A1 1.91246 0.00033 0.00000 -0.00013 -0.00013 1.91233 A2 2.09356 -0.00285 0.00000 -0.01677 -0.01671 2.07685 A3 2.67586 -0.00334 0.00000 -0.02957 -0.02961 2.64625 A4 2.09838 -0.00005 0.00000 -0.00372 -0.00372 2.09467 A5 2.09291 0.00007 0.00000 0.00183 0.00177 2.09468 A6 2.09161 -0.00002 0.00000 0.00225 0.00219 2.09380 A7 2.09961 -0.00013 0.00000 0.00685 0.00691 2.10653 A8 2.09062 0.00008 0.00000 -0.00315 -0.00329 2.08734 A9 2.09290 0.00005 0.00000 -0.00350 -0.00364 2.08926 A10 2.08005 -0.00030 0.00000 -0.00095 -0.00151 2.07855 A11 2.06528 0.00483 0.00000 0.00174 0.00088 2.06617 A12 2.13176 -0.00436 0.00000 0.00664 0.00579 2.13755 A13 2.09444 0.00128 0.00000 -0.00411 -0.00405 2.09038 A14 2.11617 -0.00756 0.00000 0.00757 0.00735 2.12352 A15 2.07246 0.00629 0.00000 -0.00304 -0.00326 2.06920 A16 2.09883 -0.00069 0.00000 0.00611 0.00599 2.10482 A17 2.09240 0.00030 0.00000 -0.00242 -0.00268 2.08973 A18 2.09186 0.00040 0.00000 -0.00321 -0.00347 2.08839 A19 2.09146 -0.00004 0.00000 -0.00132 -0.00152 2.08994 A20 2.09510 -0.00007 0.00000 0.00125 0.00103 2.09612 A21 2.09617 0.00013 0.00000 0.00116 0.00093 2.09710 A22 1.92235 -0.00880 0.00000 0.00275 0.00268 1.92503 A23 1.90651 0.00147 0.00000 -0.00763 -0.00766 1.89885 A24 1.97003 0.00166 0.00000 -0.00096 -0.00099 1.96904 A25 1.98050 -0.00007 0.00000 -0.00776 -0.00785 1.97265 A26 1.91937 -0.00104 0.00000 -0.01434 -0.01453 1.90484 A27 1.88685 0.00162 0.00000 0.01538 0.01535 1.90220 A28 1.95022 0.00195 0.00000 -0.00367 -0.00371 1.94651 A29 1.82504 -0.00002 0.00000 0.01489 0.01482 1.83985 D1 -1.24967 0.00002 0.00000 -0.02649 -0.02636 -1.27603 D2 -1.21674 -0.00179 0.00000 -0.01783 -0.01796 -1.23470 D3 -1.07561 0.00131 0.00000 -0.00043 -0.00046 -1.07607 D4 1.09743 -0.00154 0.00000 -0.00501 -0.00513 1.09230 D5 0.03132 -0.00024 0.00000 -0.02426 -0.02432 0.00700 D6 -3.09980 -0.00033 0.00000 -0.04702 -0.04702 3.13636 D7 -3.08459 -0.00061 0.00000 -0.04032 -0.04040 -3.12499 D8 0.06748 -0.00070 0.00000 -0.06308 -0.06310 0.00438 D9 0.00766 0.00009 0.00000 0.01822 0.01813 0.02579 D10 3.11689 0.00049 0.00000 0.05681 0.05676 -3.10954 D11 3.12359 0.00046 0.00000 0.03426 0.03419 -3.12541 D12 -0.05037 0.00086 0.00000 0.07285 0.07282 0.02245 D13 -0.08278 0.00064 0.00000 0.03394 0.03407 -0.04871 D14 2.94305 0.00190 0.00000 0.10484 0.10483 3.04788 D15 3.04833 0.00072 0.00000 0.05673 0.05680 3.10513 D16 -0.20902 0.00199 0.00000 0.12764 0.12755 -0.08147 D17 0.09575 -0.00080 0.00000 -0.03818 -0.03809 0.05766 D18 -3.06240 0.00049 0.00000 -0.00820 -0.00808 -3.07048 D19 -2.92548 -0.00276 0.00000 -0.11154 -0.11152 -3.03700 D20 0.19955 -0.00147 0.00000 -0.08156 -0.08151 0.11804 D21 -1.48888 -0.00131 0.00000 0.02835 0.02823 -1.46065 D22 0.51015 0.00068 0.00000 0.05335 0.05328 0.56343 D23 1.53333 0.00031 0.00000 0.10093 0.10100 1.63433 D24 -2.75082 0.00230 0.00000 0.12592 0.12605 -2.62477 D25 -0.05791 0.00068 0.00000 0.03223 0.03222 -0.02568 D26 3.06923 0.00100 0.00000 0.07077 0.07071 3.13994 D27 3.09983 -0.00046 0.00000 0.00290 0.00305 3.10287 D28 -0.05622 -0.00013 0.00000 0.04144 0.04153 -0.01469 D29 0.62801 -0.00282 0.00000 0.05099 0.05089 0.67890 D30 -1.50800 0.00056 0.00000 0.05951 0.05952 -1.44849 D31 2.57657 0.00065 0.00000 0.08652 0.08655 2.66311 D32 -2.52993 -0.00158 0.00000 0.08059 0.08053 -2.44940 D33 1.61724 0.00179 0.00000 0.08911 0.08916 1.70640 D34 -0.58138 0.00188 0.00000 0.11612 0.11619 -0.46519 D35 0.00562 -0.00035 0.00000 -0.02201 -0.02204 -0.01642 D36 -3.10359 -0.00074 0.00000 -0.06062 -0.06070 3.11890 D37 -3.12152 -0.00067 0.00000 -0.06054 -0.06050 3.10116 D38 0.05246 -0.00106 0.00000 -0.09915 -0.09916 -0.04670 Item Value Threshold Converged? Maximum Force 0.007555 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.264346 0.001800 NO RMS Displacement 0.059415 0.001200 NO Predicted change in Energy=-1.214823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234295 -0.366790 -0.144370 2 8 0 1.581741 1.096133 -0.619085 3 8 0 3.030109 -0.177778 1.073496 4 6 0 -2.962408 -0.909509 -0.081693 5 6 0 -1.695063 -1.474176 0.048704 6 6 0 -0.554368 -0.658566 0.175121 7 6 0 -0.701863 0.738025 0.108890 8 6 0 -1.983683 1.298872 -0.011317 9 6 0 -3.110695 0.482071 -0.096417 10 1 0 -3.838916 -1.550909 -0.163182 11 1 0 -1.588101 -2.557596 0.064271 12 1 0 -2.097422 2.381554 -0.061042 13 1 0 -4.102492 0.924577 -0.168125 14 6 0 0.483381 1.658284 0.146191 15 6 0 0.755744 -1.311228 0.432482 16 1 0 0.834459 1.864339 1.175124 17 1 0 0.303078 2.616676 -0.373916 18 1 0 0.857516 -1.501400 1.525688 19 1 0 0.814189 -2.308069 -0.046430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.670726 0.000000 3 O 1.467053 2.566212 0.000000 4 C 5.225341 4.996066 6.146556 0.000000 5 C 4.086983 4.217804 5.005806 1.393563 0.000000 6 C 2.822029 2.876229 3.726488 2.434663 1.407972 7 C 3.147345 2.423435 3.961915 2.803704 2.425676 8 C 4.536901 3.622531 5.338110 2.416568 2.788674 9 C 5.412188 4.761219 6.285982 1.399536 2.419086 10 H 6.187599 6.049645 7.113253 1.089174 2.155665 11 H 4.410653 4.885141 5.292440 2.150864 1.088798 12 H 5.130702 3.936999 5.841997 3.402899 3.878220 13 H 6.467075 5.704674 7.323306 2.161280 3.405400 14 C 2.692778 1.451915 3.273659 4.303365 3.816730 15 C 1.846844 2.753806 2.620752 3.774972 2.486019 16 H 2.945936 2.089917 3.000241 4.867240 4.337393 17 H 3.561371 2.001784 4.164213 4.814849 4.572335 18 H 2.443758 3.445537 2.583914 4.186386 2.949217 19 H 2.407250 3.536334 3.271494 4.027394 2.645897 6 7 8 9 10 6 C 0.000000 7 C 1.405920 0.000000 8 C 2.430898 1.404301 0.000000 9 C 2.812400 2.431077 1.394476 0.000000 10 H 3.420377 3.892858 3.403852 2.160503 0.000000 11 H 2.164995 3.412994 3.877440 3.403482 2.476151 12 H 3.417472 2.162787 1.089774 2.153139 4.302034 13 H 3.900429 3.416990 2.157322 1.088401 2.489483 14 C 2.538810 1.501023 2.498077 3.789421 5.392298 15 C 1.486135 2.535502 3.809730 4.294765 4.639307 16 H 3.048589 2.183054 3.109553 4.369407 5.940995 17 H 3.429850 2.184568 2.664087 4.035763 5.879565 18 H 2.127867 3.074737 4.275082 4.723567 4.991113 19 H 2.154737 3.406058 4.565013 4.815817 4.715751 11 12 13 14 15 11 H 0.000000 12 H 4.966921 0.000000 13 H 4.301360 2.480838 0.000000 14 C 4.698020 2.688235 4.654820 0.000000 15 C 2.680041 4.692628 5.381637 2.995688 0.000000 16 H 5.162973 3.223592 5.202015 1.106534 3.262198 17 H 5.526450 2.432195 4.723833 1.105231 4.035296 18 H 3.038475 5.130955 5.775470 3.467938 1.114281 19 H 2.417750 5.519986 5.885453 3.984783 1.107458 16 17 18 19 16 H 0.000000 17 H 1.802194 0.000000 18 H 3.384025 4.568857 0.000000 19 H 4.347596 4.962015 1.767525 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 16 0 2.157283 -0.337795 -0.391393 2 8 0 1.484079 1.165721 -0.669891 3 8 0 3.021178 -0.277646 0.792799 4 6 0 -3.029465 -0.897416 -0.093632 5 6 0 -1.758751 -1.469517 -0.095915 6 6 0 -0.609915 -0.669111 0.052105 7 6 0 -0.756058 0.726201 0.143526 8 6 0 -2.040661 1.293380 0.156335 9 6 0 -3.173510 0.487419 0.048431 10 1 0 -3.911397 -1.528718 -0.193400 11 1 0 -1.654846 -2.548145 -0.201966 12 1 0 -2.153261 2.374898 0.228781 13 1 0 -4.166230 0.932505 0.080399 14 6 0 0.432593 1.640274 0.211718 15 6 0 0.710353 -1.342129 0.164067 16 1 0 0.841866 1.736367 1.235281 17 1 0 0.226571 2.648183 -0.192272 18 1 0 0.872965 -1.647493 1.223279 19 1 0 0.738226 -2.282084 -0.420888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3900060 0.6858917 0.5653266 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 340.6908642647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003968 -0.000906 0.000926 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780024920498E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000552297 -0.002022553 0.001502386 2 8 -0.010933535 0.003883785 0.005884528 3 8 -0.001454857 -0.000466204 -0.000601754 4 6 -0.000192283 -0.000300275 0.000271373 5 6 -0.000193177 -0.000630422 0.000170072 6 6 0.001383709 0.000320817 0.000051357 7 6 -0.000258458 0.001147622 0.000676287 8 6 -0.000150446 -0.000224152 -0.002662661 9 6 -0.000104250 0.000663474 0.001053959 10 1 0.000030106 -0.000023661 -0.000213848 11 1 -0.000055892 -0.000029176 0.000269281 12 1 -0.000134835 0.000041306 0.000780621 13 1 0.000064443 0.000024477 -0.000630168 14 6 0.009597407 -0.006689641 -0.004198353 15 6 0.001824088 0.002825652 -0.001438236 16 1 0.000082618 -0.000625930 0.000212066 17 1 -0.000069126 0.001195193 -0.000780870 18 1 0.000842903 0.000521346 -0.000846002 19 1 0.000273881 0.000388340 0.000499963 ------------------------------------------------------------------- Cartesian Forces: Max 0.010933535 RMS 0.002532373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014790597 RMS 0.003519709 Search for a saddle point. Step number 86 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 79 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 --- 0.00483 0.00623 0.00940 0.02235 0.02352 Eigenvalues --- 0.02741 0.03073 0.03332 0.03700 0.04116 Eigenvalues --- 0.05137 0.05507 0.07458 0.08014 0.08894 Eigenvalues --- 0.09621 0.10955 0.11036 0.11115 0.13088 Eigenvalues --- 0.13469 0.14272 0.15215 0.15943 0.17232 Eigenvalues --- 0.18122 0.18572 0.20800 0.22117 0.25555 Eigenvalues --- 0.27233 0.27468 0.27788 0.28187 0.28628 Eigenvalues --- 0.29012 0.29169 0.32360 0.35123 0.38409 Eigenvalues --- 0.40410 0.46106 0.49517 0.52029 0.52584 Eigenvalues --- 0.53096 0.68065 0.95365 1.80449 7.68220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D7 D15 D16 D6 1 0.36229 0.31163 -0.28877 -0.27609 0.26357 D13 D38 D14 D5 D37 1 -0.23796 -0.22540 -0.22528 0.21291 -0.20599 RFO step: Lambda0=5.032440510D-03 Lambda=-7.90716947D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.18497655 RMS(Int)= 0.12250923 Iteration 2 RMS(Cart)= 0.09732867 RMS(Int)= 0.05022527 Iteration 3 RMS(Cart)= 0.04148782 RMS(Int)= 0.00870025 Iteration 4 RMS(Cart)= 0.00450589 RMS(Int)= 0.00626240 Iteration 5 RMS(Cart)= 0.00004578 RMS(Int)= 0.00626223 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00626223 Iteration 1 RMS(Cart)= 0.00019656 RMS(Int)= 0.00004079 Iteration 2 RMS(Cart)= 0.00003245 RMS(Int)= 0.00004351 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00004444 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15721 0.00165 0.00000 0.03848 0.03848 3.19569 R2 2.77233 -0.00135 0.00000 -0.00431 -0.00431 2.76802 R3 2.74372 -0.01479 0.00000 0.00000 0.00000 2.74372 R4 3.78282 0.00037 0.00000 0.07629 0.07499 3.85781 R5 2.63345 0.00130 0.00000 -0.00480 -0.01017 2.62328 R6 2.64474 0.00207 0.00000 0.00821 0.00972 2.65446 R7 2.05824 0.00001 0.00000 0.00103 0.00103 2.05927 R8 2.66068 0.00011 0.00000 0.01052 0.00322 2.66390 R9 2.05753 0.00003 0.00000 -0.00648 -0.00648 2.05105 R10 2.65680 -0.00479 0.00000 -0.01266 -0.01426 2.64255 R11 2.80839 0.00064 0.00000 -0.01801 -0.01801 2.79038 R12 2.65374 -0.00066 0.00000 0.01068 0.01643 2.67017 R13 2.83652 -0.00548 0.00000 -0.01122 -0.01122 2.82530 R14 2.63518 0.00039 0.00000 -0.00563 0.00136 2.63654 R15 2.05938 0.00002 0.00000 -0.00013 -0.00013 2.05924 R16 2.05678 -0.00001 0.00000 0.00045 0.00045 2.05722 R17 2.09105 0.00011 0.00000 0.01923 0.01923 2.11028 R18 2.08858 0.00191 0.00000 -0.03030 -0.02935 2.05923 R19 2.10569 -0.00084 0.00000 -0.03832 -0.03832 2.06737 R20 2.09279 -0.00055 0.00000 0.03425 0.03425 2.12704 A1 1.91233 0.00036 0.00000 0.00975 0.00975 1.92208 A2 2.07685 -0.00341 0.00000 -0.06155 -0.06149 2.01536 A3 2.64625 -0.00379 0.00000 -0.09208 -0.09220 2.55405 A4 2.09467 0.00047 0.00000 0.00789 -0.01712 2.07755 A5 2.09468 -0.00026 0.00000 0.00451 0.00856 2.10323 A6 2.09380 -0.00021 0.00000 -0.01407 -0.01090 2.08290 A7 2.10653 -0.00178 0.00000 -0.02818 -0.05641 2.05011 A8 2.08734 0.00086 0.00000 0.02779 0.03922 2.12656 A9 2.08926 0.00092 0.00000 0.00152 0.01285 2.10211 A10 2.07855 0.00041 0.00000 0.01973 -0.00471 2.07384 A11 2.06617 0.00687 0.00000 0.00424 0.01627 2.08244 A12 2.13755 -0.00725 0.00000 -0.02276 -0.01076 2.12679 A13 2.09038 0.00350 0.00000 -0.01264 -0.02425 2.06613 A14 2.12352 -0.01444 0.00000 0.01936 0.02515 2.14867 A15 2.06920 0.01093 0.00000 -0.00682 -0.00104 2.06817 A16 2.10482 -0.00251 0.00000 -0.00338 -0.01446 2.09036 A17 2.08973 0.00132 0.00000 -0.00805 -0.01457 2.07516 A18 2.08839 0.00121 0.00000 0.00649 -0.00050 2.08789 A19 2.08994 -0.00004 0.00000 0.00331 -0.00372 2.08622 A20 2.09612 0.00005 0.00000 -0.00671 -0.00348 2.09265 A21 2.09710 -0.00001 0.00000 0.00319 0.00630 2.10340 A22 1.92503 -0.01397 0.00000 0.02906 0.02766 1.95268 A23 1.89885 0.00343 0.00000 -0.00548 -0.00487 1.89397 A24 1.96904 0.00101 0.00000 -0.03530 -0.03567 1.93337 A25 1.97265 0.00264 0.00000 -0.00067 -0.00391 1.96874 A26 1.90484 -0.00023 0.00000 -0.04434 -0.04474 1.86011 A27 1.90220 0.00129 0.00000 0.08920 0.09011 1.99231 A28 1.94651 0.00067 0.00000 -0.08843 -0.08738 1.85913 A29 1.83985 -0.00029 0.00000 0.03616 0.03809 1.87795 D1 -1.27603 0.00405 0.00000 0.02269 0.02017 -1.25586 D2 -1.23470 -0.00163 0.00000 -0.00845 -0.00594 -1.24064 D3 -1.07607 0.00557 0.00000 0.06891 0.07068 -1.00539 D4 1.09230 -0.00011 0.00000 0.04013 0.04068 1.13298 D5 0.00700 0.00005 0.00000 0.44194 0.43471 0.44171 D6 3.13636 0.00043 0.00000 0.54880 0.54724 -2.59959 D7 -3.12499 -0.00035 0.00000 0.64178 0.63735 -2.48763 D8 0.00438 0.00002 0.00000 0.74864 0.74988 0.75426 D9 0.02579 -0.00030 0.00000 -0.10151 -0.10356 -0.07777 D10 -3.10954 -0.00044 0.00000 -0.06334 -0.06420 3.10945 D11 -3.12541 0.00010 0.00000 -0.30115 -0.30371 2.85407 D12 0.02245 -0.00004 0.00000 -0.26299 -0.26434 -0.24189 D13 -0.04871 0.00065 0.00000 -0.48901 -0.48551 -0.53421 D14 3.04788 0.00105 0.00000 -0.45994 -0.45698 2.59090 D15 3.10513 0.00027 0.00000 -0.59617 -0.59657 2.50856 D16 -0.08147 0.00067 0.00000 -0.56710 -0.56804 -0.64951 D17 0.05766 -0.00098 0.00000 0.19905 0.19817 0.25583 D18 -3.07048 -0.00083 0.00000 0.20813 0.20730 -2.86318 D19 -3.03700 -0.00179 0.00000 0.16795 0.16815 -2.86885 D20 0.11804 -0.00164 0.00000 0.17703 0.17728 0.29532 D21 -1.46065 -0.00116 0.00000 0.20294 0.20456 -1.25609 D22 0.56343 -0.00035 0.00000 0.25027 0.25033 0.81377 D23 1.63433 -0.00052 0.00000 0.23424 0.23418 1.86850 D24 -2.62477 0.00029 0.00000 0.28157 0.27995 -2.34482 D25 -0.02568 0.00083 0.00000 0.13650 0.13725 0.11157 D26 3.13994 0.00009 0.00000 0.37509 0.37385 -2.76940 D27 3.10287 0.00050 0.00000 0.12791 0.12876 -3.05155 D28 -0.01469 -0.00024 0.00000 0.36649 0.36537 0.35068 D29 0.67890 -0.00321 0.00000 -0.17407 -0.17471 0.50418 D30 -1.44849 0.00180 0.00000 -0.16347 -0.16308 -1.61156 D31 2.66311 -0.00081 0.00000 -0.07471 -0.07490 2.58821 D32 -2.44940 -0.00301 0.00000 -0.16505 -0.16540 -2.61480 D33 1.70640 0.00200 0.00000 -0.15445 -0.15376 1.55264 D34 -0.46519 -0.00062 0.00000 -0.06569 -0.06559 -0.53078 D35 -0.01642 -0.00019 0.00000 -0.18688 -0.18664 -0.20307 D36 3.11890 -0.00005 0.00000 -0.22510 -0.22630 2.89261 D37 3.10116 0.00055 0.00000 -0.42549 -0.42518 2.67598 D38 -0.04670 0.00069 0.00000 -0.46371 -0.46483 -0.51153 Item Value Threshold Converged? Maximum Force 0.014435 0.000450 NO RMS Force 0.003084 0.000300 NO Maximum Displacement 1.472545 0.001800 NO RMS Displacement 0.288326 0.001200 NO Predicted change in Energy= 1.181466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188133 -0.402928 0.162493 2 8 0 1.674562 1.026318 -0.581331 3 8 0 2.801644 -0.104301 1.458637 4 6 0 -2.925537 -0.922215 0.052089 5 6 0 -1.668121 -1.452197 -0.202998 6 6 0 -0.549842 -0.655621 0.116543 7 6 0 -0.668873 0.735530 0.039191 8 6 0 -1.963565 1.295186 -0.045106 9 6 0 -3.083369 0.473183 0.084981 10 1 0 -3.730871 -1.559430 0.416624 11 1 0 -1.539515 -2.400551 -0.714966 12 1 0 -2.077357 2.300491 -0.449913 13 1 0 -4.068739 0.904026 0.253944 14 6 0 0.509131 1.655811 0.013282 15 6 0 0.704470 -1.307989 0.542541 16 1 0 0.774083 1.989191 1.045610 17 1 0 0.326470 2.559306 -0.567903 18 1 0 0.664456 -1.743111 1.545492 19 1 0 0.892342 -2.146191 -0.184819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691086 0.000000 3 O 1.464773 2.590382 0.000000 4 C 5.141155 5.035763 5.953820 0.000000 5 C 4.013134 4.178481 4.955467 1.388180 0.000000 6 C 2.749995 2.874703 3.652071 2.391476 1.409677 7 C 3.077950 2.441576 3.842477 2.800146 2.417292 8 C 4.490355 3.687247 5.189126 2.419030 2.767730 9 C 5.344372 4.836097 6.070733 1.404681 2.406854 10 H 6.036281 6.074596 6.773252 1.089721 2.156471 11 H 4.319236 4.700168 5.370566 2.166774 1.085370 12 H 5.087035 3.964554 5.764568 3.370052 3.783002 13 H 6.392569 5.805011 7.047707 2.163980 3.394635 14 C 2.660774 1.451915 3.231511 4.294726 3.800910 15 C 1.778996 2.766433 2.585775 3.683249 2.491147 16 H 2.915761 2.094021 2.943519 4.811502 4.400742 17 H 3.574088 2.041467 4.162711 4.804262 4.494853 18 H 2.455681 3.635028 2.694590 3.973937 2.929636 19 H 2.199697 3.291489 3.242791 4.016272 2.652910 6 7 8 9 10 6 C 0.000000 7 C 1.398375 0.000000 8 C 2.414621 1.412993 0.000000 9 C 2.773798 2.429138 1.395196 0.000000 10 H 3.320522 3.845144 3.389012 2.158880 0.000000 11 H 2.171553 3.340924 3.779816 3.358831 2.605767 12 H 3.375319 2.161517 1.089704 2.153421 4.287655 13 H 3.851496 3.410806 2.161989 1.088636 2.491833 14 C 2.544564 1.495086 2.499537 3.782830 5.336486 15 C 1.476603 2.513046 3.773627 4.210660 4.444247 16 H 3.100156 2.160247 3.027543 4.254529 5.769137 17 H 3.401786 2.164585 2.667503 4.050329 5.864750 18 H 2.167729 3.192236 4.320619 4.592520 4.541694 19 H 2.095831 3.285101 4.474237 4.768667 4.698949 11 12 13 14 15 11 H 0.000000 12 H 4.739127 0.000000 13 H 4.272703 2.532021 0.000000 14 C 4.602323 2.705565 4.645427 0.000000 15 C 2.794725 4.663117 5.268759 3.017015 0.000000 16 H 5.265187 3.234843 5.025659 1.116710 3.336063 17 H 5.301294 2.420597 4.767940 1.089700 4.041280 18 H 3.224808 5.277301 5.574815 3.731550 1.094003 19 H 2.501936 5.353725 5.840262 3.826397 1.125580 16 17 18 19 16 H 0.000000 17 H 1.768846 0.000000 18 H 3.767224 4.805359 0.000000 19 H 4.316169 4.754857 1.791196 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 16 0 2.127083 -0.384604 -0.264188 2 8 0 1.555367 1.129695 -0.753894 3 8 0 2.865090 -0.261622 0.995090 4 6 0 -2.977300 -0.911535 0.050602 5 6 0 -1.754548 -1.395165 -0.394398 6 6 0 -0.604451 -0.643415 -0.079222 7 6 0 -0.719484 0.744681 0.044922 8 6 0 -2.011844 1.303636 0.162917 9 6 0 -3.120283 0.465575 0.287774 10 1 0 -3.748681 -1.596701 0.401332 11 1 0 -1.683366 -2.264430 -1.040415 12 1 0 -2.156275 2.354006 -0.088716 13 1 0 -4.081351 0.864154 0.608103 14 6 0 0.457702 1.666259 0.030507 15 6 0 0.679955 -1.340879 0.131017 16 1 0 0.823609 1.857655 1.068063 17 1 0 0.226913 2.639368 -0.402207 18 1 0 0.733471 -1.908489 1.064719 19 1 0 0.790209 -2.071422 -0.718149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3296593 0.7046551 0.5851784 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 342.0041401188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000085 0.003726 0.003874 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.436796811995E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.027779795 0.016493201 0.001621809 2 8 -0.017976954 0.001563236 0.009611134 3 8 0.001100628 0.002716799 0.000998649 4 6 -0.007152781 0.008842974 0.010841999 5 6 0.004736732 -0.003071397 0.001349602 6 6 0.001962989 0.003741330 -0.000531653 7 6 -0.012842328 0.007305994 0.002383319 8 6 0.004301477 -0.004647930 -0.022300400 9 6 -0.000324247 -0.001196301 0.009440957 10 1 -0.004198279 -0.002315914 -0.014838201 11 1 -0.000400316 -0.007241302 0.012980245 12 1 -0.001006789 0.004758619 0.012564304 13 1 0.000204001 0.000219383 -0.003064790 14 6 0.011929443 -0.006602539 0.010108391 15 6 -0.004537667 -0.014710697 -0.033519095 16 1 0.001573951 -0.001539257 -0.001565689 17 1 0.001941936 0.004441097 -0.008435903 18 1 -0.001408412 0.003117471 0.005663368 19 1 -0.005683179 -0.011874767 0.006691955 ------------------------------------------------------------------- Cartesian Forces: Max 0.033519095 RMS 0.009635853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093325239 RMS 0.020474661 Search for a saddle point. Step number 87 out of a maximum of 97 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 --- -0.00010 0.00939 0.01331 0.02317 0.02539 Eigenvalues --- 0.02712 0.03123 0.03394 0.03701 0.04063 Eigenvalues --- 0.05101 0.05535 0.07359 0.07794 0.08760 Eigenvalues --- 0.09361 0.10680 0.10907 0.11057 0.13298 Eigenvalues --- 0.13475 0.14184 0.14895 0.15892 0.16893 Eigenvalues --- 0.18216 0.18555 0.20891 0.22035 0.25359 Eigenvalues --- 0.27207 0.27453 0.27790 0.28254 0.28629 Eigenvalues --- 0.28958 0.29118 0.31762 0.35041 0.38197 Eigenvalues --- 0.39957 0.45965 0.49364 0.51541 0.52031 Eigenvalues --- 0.52557 0.68061 0.95227 1.78445 7.68641 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D34 D21 D30 1 0.31550 0.30475 0.30017 -0.27427 0.26351 D29 D31 D22 D16 D4 1 0.25276 0.24818 -0.24430 0.24185 -0.18275 RFO step: Lambda0=1.990097875D-03 Lambda=-3.17410309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.15067879 RMS(Int)= 0.04323750 Iteration 2 RMS(Cart)= 0.09761299 RMS(Int)= 0.00529350 Iteration 3 RMS(Cart)= 0.00433704 RMS(Int)= 0.00350453 Iteration 4 RMS(Cart)= 0.00005061 RMS(Int)= 0.00350446 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00350446 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00350446 Iteration 1 RMS(Cart)= 0.00033874 RMS(Int)= 0.00006467 Iteration 2 RMS(Cart)= 0.00005197 RMS(Int)= 0.00006874 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00007004 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00007025 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19569 -0.00631 0.00000 -0.03350 -0.03350 3.16219 R2 2.76802 0.00190 0.00000 0.00941 0.00941 2.77743 R3 2.74372 0.01363 0.00000 0.00000 0.00000 2.74372 R4 3.85781 -0.01664 0.00000 -0.09644 -0.09871 3.75910 R5 2.62328 0.00441 0.00000 0.02678 0.02622 2.64950 R6 2.65446 -0.00981 0.00000 -0.01581 -0.01607 2.63840 R7 2.05927 -0.00051 0.00000 -0.00434 -0.00434 2.05493 R8 2.66390 0.00791 0.00000 0.00852 0.00851 2.67241 R9 2.05105 0.00016 0.00000 0.00028 0.00028 2.05133 R10 2.64255 0.03089 0.00000 0.01945 0.01966 2.66221 R11 2.79038 -0.00562 0.00000 0.00885 0.00885 2.79923 R12 2.67017 0.00425 0.00000 -0.00977 -0.00941 2.66076 R13 2.82530 0.03106 0.00000 0.01104 0.01104 2.83635 R14 2.63654 -0.00081 0.00000 0.00662 0.00689 2.64342 R15 2.05924 -0.00017 0.00000 0.00034 0.00034 2.05958 R16 2.05722 -0.00057 0.00000 -0.00129 -0.00129 2.05594 R17 2.11028 -0.00153 0.00000 -0.00610 -0.00610 2.10418 R18 2.05923 0.01386 0.00000 0.00970 0.01141 2.07064 R19 2.06737 0.00400 0.00000 0.03323 0.03323 2.10059 R20 2.12704 0.00357 0.00000 -0.01960 -0.01960 2.10744 A1 1.92208 -0.00641 0.00000 -0.03854 -0.03854 1.88354 A2 2.01536 0.02300 0.00000 0.08352 0.08848 2.10385 A3 2.55405 0.03361 0.00000 0.11650 0.10634 2.66039 A4 2.07755 -0.00428 0.00000 -0.00953 -0.01023 2.06731 A5 2.10323 0.00179 0.00000 -0.00395 -0.00363 2.09960 A6 2.08290 0.00327 0.00000 0.01665 0.01714 2.10005 A7 2.05011 0.01101 0.00000 0.02724 0.02733 2.07744 A8 2.12656 -0.00645 0.00000 -0.02742 -0.02884 2.09773 A9 2.10211 -0.00458 0.00000 -0.00612 -0.00706 2.09505 A10 2.07384 -0.00371 0.00000 -0.00402 -0.00655 2.06728 A11 2.08244 -0.03870 0.00000 -0.06265 -0.06656 2.01587 A12 2.12679 0.04240 0.00000 0.06420 0.05821 2.18500 A13 2.06613 -0.01739 0.00000 -0.00581 -0.00540 2.06073 A14 2.14867 0.07957 0.00000 0.05506 0.05337 2.20204 A15 2.06817 -0.06216 0.00000 -0.04769 -0.04928 2.01888 A16 2.09036 0.01651 0.00000 0.02065 0.01932 2.10967 A17 2.07516 -0.00703 0.00000 0.01247 0.01006 2.08522 A18 2.08789 -0.00727 0.00000 -0.00550 -0.00816 2.07973 A19 2.08622 0.00150 0.00000 -0.00105 -0.00078 2.08545 A20 2.09265 -0.00050 0.00000 0.00651 0.00639 2.09903 A21 2.10340 -0.00095 0.00000 -0.00504 -0.00521 2.09819 A22 1.95268 0.09333 0.00000 0.09221 0.09377 2.04646 A23 1.89397 -0.03753 0.00000 -0.03370 -0.03716 1.85682 A24 1.93337 -0.00161 0.00000 -0.00657 -0.00568 1.92769 A25 1.96874 -0.03370 0.00000 -0.01754 -0.00925 1.95949 A26 1.86011 0.00104 0.00000 0.03322 0.02540 1.88551 A27 1.99231 -0.00740 0.00000 -0.08558 -0.08504 1.90727 A28 1.85913 0.00116 0.00000 0.07612 0.07664 1.93577 A29 1.87795 -0.00333 0.00000 -0.06002 -0.05889 1.81906 D1 -1.25586 -0.02393 0.00000 0.08608 0.10018 -1.15568 D2 -1.24064 0.02189 0.00000 -0.08801 -0.10211 -1.34275 D3 -1.00539 -0.05164 0.00000 0.17687 0.16849 -0.83690 D4 1.13298 -0.01860 0.00000 0.20558 0.19665 1.32963 D5 0.44171 -0.00416 0.00000 -0.04577 -0.04418 0.39753 D6 -2.59959 -0.00374 0.00000 0.02597 0.02776 -2.57183 D7 -2.48763 -0.00878 0.00000 -0.06484 -0.06453 -2.55216 D8 0.75426 -0.00835 0.00000 0.00690 0.00741 0.76166 D9 -0.07777 0.00138 0.00000 0.01945 0.01869 -0.05909 D10 3.10945 0.00009 0.00000 0.00881 0.00744 3.11689 D11 2.85407 0.00577 0.00000 0.03580 0.03648 2.89055 D12 -0.24189 0.00448 0.00000 0.02516 0.02523 -0.21666 D13 -0.53421 0.00798 0.00000 0.07759 0.07657 -0.45765 D14 2.59090 0.00763 0.00000 -0.08840 -0.08264 2.50826 D15 2.50856 0.00743 0.00000 0.00558 0.00343 2.51198 D16 -0.64951 0.00708 0.00000 -0.16041 -0.15578 -0.80529 D17 0.25583 -0.00907 0.00000 -0.08030 -0.08027 0.17556 D18 -2.86318 -0.00936 0.00000 -0.16213 -0.16508 -3.02827 D19 -2.86885 -0.00790 0.00000 0.09137 0.09707 -2.77178 D20 0.29532 -0.00818 0.00000 0.00954 0.01225 0.30758 D21 -1.25609 -0.00511 0.00000 0.27969 0.28028 -0.97581 D22 0.81377 -0.01278 0.00000 0.20656 0.20622 1.01998 D23 1.86850 -0.00596 0.00000 0.10776 0.10810 1.97661 D24 -2.34482 -0.01362 0.00000 0.03463 0.03404 -2.31078 D25 0.11157 0.00279 0.00000 0.04797 0.04979 0.16135 D26 -2.76940 -0.00553 0.00000 -0.06958 -0.06941 -2.83881 D27 -3.05155 0.00490 0.00000 0.12730 0.12705 -2.92450 D28 0.35068 -0.00342 0.00000 0.00975 0.00785 0.35853 D29 0.50418 -0.00267 0.00000 -0.26954 -0.27101 0.23317 D30 -1.61156 -0.01769 0.00000 -0.28522 -0.28557 -1.89714 D31 2.58821 0.00474 0.00000 -0.31125 -0.30778 2.28043 D32 -2.61480 -0.00350 0.00000 -0.35198 -0.35455 -2.96935 D33 1.55264 -0.01853 0.00000 -0.36766 -0.36911 1.18353 D34 -0.53078 0.00391 0.00000 -0.39369 -0.39131 -0.92209 D35 -0.20307 -0.00060 0.00000 -0.01846 -0.01984 -0.22291 D36 2.89261 0.00072 0.00000 -0.00744 -0.00829 2.88431 D37 2.67598 0.00786 0.00000 0.10268 0.10170 2.77768 D38 -0.51153 0.00917 0.00000 0.11370 0.11325 -0.39827 Item Value Threshold Converged? Maximum Force 0.091127 0.000450 NO RMS Force 0.020530 0.000300 NO Maximum Displacement 0.760300 0.001800 NO RMS Displacement 0.230375 0.001200 NO Predicted change in Energy=-1.832007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.391471 -0.220055 0.438118 2 8 0 1.843639 1.141716 -0.365371 3 8 0 2.532088 0.120370 1.860970 4 6 0 -2.924720 -0.912911 0.172276 5 6 0 -1.697316 -1.474457 -0.207075 6 6 0 -0.518168 -0.706904 -0.064332 7 6 0 -0.623616 0.697546 -0.096934 8 6 0 -1.910785 1.266537 -0.052864 9 6 0 -3.035364 0.478279 0.213076 10 1 0 -3.706537 -1.538522 0.596380 11 1 0 -1.671402 -2.414620 -0.749086 12 1 0 -2.049305 2.303781 -0.357474 13 1 0 -3.980595 0.945552 0.481107 14 6 0 0.518218 1.671710 -0.100002 15 6 0 0.690196 -1.463141 0.338379 16 1 0 0.581249 2.200273 0.878003 17 1 0 0.417821 2.426714 -0.887738 18 1 0 0.483457 -2.008402 1.284727 19 1 0 0.919171 -2.268957 -0.397771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673360 0.000000 3 O 1.469752 2.544347 0.000000 4 C 5.367738 5.219943 5.804836 0.000000 5 C 4.325272 4.405426 4.970729 1.402057 0.000000 6 C 2.992571 3.014325 3.700708 2.426915 1.414179 7 C 3.196721 2.521248 3.758323 2.821547 2.425399 8 C 4.578256 3.769475 4.971477 2.414280 2.753616 9 C 5.476208 4.957763 5.817231 1.396180 2.404179 10 H 6.240922 6.238036 6.578112 1.087424 2.164859 11 H 4.767861 5.015005 5.559487 2.162139 1.085519 12 H 5.169448 4.062692 5.538767 3.375514 3.797578 13 H 6.477941 5.888693 6.708203 2.159661 3.397559 14 C 2.716141 1.451914 3.210567 4.313725 3.849470 15 C 2.109395 2.934446 2.866768 3.660322 2.449053 16 H 3.054241 2.064013 3.016288 4.741497 4.457903 17 H 3.557889 1.989232 4.164702 4.842449 4.489571 18 H 2.748718 3.807383 3.010086 3.748775 2.695615 19 H 2.657890 3.533890 3.662280 4.115739 2.741094 6 7 8 9 10 6 C 0.000000 7 C 1.408781 0.000000 8 C 2.415364 1.408011 0.000000 9 C 2.796049 2.441457 1.398840 0.000000 10 H 3.360629 3.871058 3.393317 2.159834 0.000000 11 H 2.171434 3.347945 3.754057 3.339912 2.592220 12 H 3.390359 2.163436 1.089885 2.151812 4.291801 13 H 3.875115 3.415398 2.161544 1.087956 2.501804 14 C 2.594836 1.500929 2.463015 3.761680 5.351551 15 C 1.481288 2.565963 3.790688 4.202928 4.404941 16 H 3.247829 2.158794 2.819328 4.060454 5.695877 17 H 3.372482 2.167945 2.732294 4.114933 5.910671 18 H 2.125350 3.233691 4.271624 4.440058 4.272079 19 H 2.148752 3.357206 4.541732 4.853739 4.787384 11 12 13 14 15 11 H 0.000000 12 H 4.749682 0.000000 13 H 4.258698 2.505571 0.000000 14 C 4.681221 2.656685 4.593943 0.000000 15 C 2.768580 4.709434 5.257229 3.170022 0.000000 16 H 5.386937 2.908080 4.747871 1.113483 3.704547 17 H 5.274712 2.526460 4.838764 1.095737 4.087606 18 H 2.990789 5.263708 5.412893 3.932163 1.111587 19 H 2.618340 5.451917 5.925639 3.972189 1.115207 16 17 18 19 16 H 0.000000 17 H 1.787687 0.000000 18 H 4.229413 4.939046 0.000000 19 H 4.660022 4.747710 1.757423 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 16 0 2.294579 -0.391820 -0.143351 2 8 0 1.737594 1.088426 -0.689953 3 8 0 2.633999 -0.249855 1.279607 4 6 0 -3.046057 -0.795083 0.213866 5 6 0 -1.914053 -1.357939 -0.392372 6 6 0 -0.680072 -0.671804 -0.312286 7 6 0 -0.699584 0.727954 -0.154306 8 6 0 -1.932379 1.345391 0.131147 9 6 0 -3.062337 0.582063 0.443041 10 1 0 -3.806497 -1.434291 0.656171 11 1 0 -2.016009 -2.218169 -1.046560 12 1 0 -2.042048 2.419166 -0.019950 13 1 0 -3.934920 1.053195 0.890569 14 6 0 0.492239 1.639709 -0.186732 15 6 0 0.518929 -1.530164 -0.171477 16 1 0 0.710916 2.030506 0.832730 17 1 0 0.341778 2.496285 -0.853274 18 1 0 0.398508 -2.185794 0.718059 19 1 0 0.602155 -2.241108 -1.026648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1613482 0.6793848 0.5717967 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 338.5146948939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.008213 0.007735 0.017055 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285304227495E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-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 16 -0.051974121 -0.025919538 0.010810439 2 8 -0.014934833 -0.007040098 -0.001868187 3 8 -0.001973283 -0.007447531 -0.011054804 4 6 0.008352590 0.000131224 0.006381042 5 6 -0.007007251 0.005037065 -0.006636338 6 6 0.006557292 0.006593338 0.007509444 7 6 0.000094201 -0.005003160 0.005476636 8 6 -0.004120485 -0.000518515 -0.014532046 9 6 0.002566847 0.003948339 0.005322107 10 1 -0.004885452 -0.002020116 -0.012446058 11 1 0.002267446 -0.008334609 0.014371059 12 1 0.000608435 0.002725738 0.009257258 13 1 -0.000248440 0.000406225 -0.002549527 14 6 0.012373292 -0.006947850 0.007767198 15 6 0.035412726 0.020516599 -0.015901928 16 1 0.000491520 -0.001327793 0.000474760 17 1 -0.000122558 0.003417895 -0.006530171 18 1 0.010566673 0.011543888 -0.001715637 19 1 0.005975402 0.010238899 0.005864753 ------------------------------------------------------------------- Cartesian Forces: Max 0.051974121 RMS 0.011762749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234569515 RMS 0.047527711 Search for a saddle point. Step number 88 out of a maximum of 97 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 --- -0.00888 0.00955 0.01119 0.02335 0.02475 Eigenvalues --- 0.02709 0.03101 0.03292 0.03546 0.04074 Eigenvalues --- 0.05222 0.05549 0.07665 0.08220 0.08835 Eigenvalues --- 0.09641 0.10792 0.10967 0.11020 0.13208 Eigenvalues --- 0.13847 0.14378 0.15006 0.16036 0.17020 Eigenvalues --- 0.18231 0.18708 0.21723 0.22208 0.24770 Eigenvalues --- 0.27235 0.27452 0.27819 0.28318 0.28671 Eigenvalues --- 0.28967 0.29116 0.30822 0.35185 0.38250 Eigenvalues --- 0.40219 0.46018 0.49515 0.51629 0.52032 Eigenvalues --- 0.52600 0.68064 0.95361 1.86763 7.83013 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D32 D18 D16 1 0.41340 0.39525 0.31234 0.26866 0.25375 D21 D19 D27 D22 D31 1 -0.24046 -0.23961 -0.18822 -0.17872 0.16626 RFO step: Lambda0=6.327136026D-03 Lambda=-5.71612877D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14756660 RMS(Int)= 0.01824454 Iteration 2 RMS(Cart)= 0.03728613 RMS(Int)= 0.00110543 Iteration 3 RMS(Cart)= 0.00071299 RMS(Int)= 0.00096146 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00096146 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096146 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16219 0.00938 0.00000 0.00896 0.00896 3.17115 R2 2.77743 -0.01262 0.00000 -0.00571 -0.00571 2.77171 R3 2.74372 -0.08749 0.00000 0.00000 0.00000 2.74372 R4 3.75910 0.03413 0.00000 0.02565 0.02507 3.78418 R5 2.64950 0.00975 0.00000 -0.00323 -0.00336 2.64614 R6 2.63840 0.02411 0.00000 0.00568 0.00544 2.64383 R7 2.05493 -0.00018 0.00000 -0.00003 -0.00003 2.05491 R8 2.67241 -0.00344 0.00000 -0.00283 -0.00267 2.66974 R9 2.05133 0.00010 0.00000 0.00110 0.00110 2.05244 R10 2.66221 -0.06348 0.00000 -0.00544 -0.00520 2.65701 R11 2.79923 0.01759 0.00000 -0.00364 -0.00364 2.79559 R12 2.66076 -0.01206 0.00000 -0.00130 -0.00121 2.65955 R13 2.83635 -0.07209 0.00000 -0.00526 -0.00526 2.83109 R14 2.64342 0.00428 0.00000 -0.00190 -0.00202 2.64141 R15 2.05958 -0.00007 0.00000 -0.00047 -0.00047 2.05911 R16 2.05594 -0.00024 0.00000 0.00001 0.00001 2.05595 R17 2.10418 -0.00019 0.00000 -0.00199 -0.00199 2.10219 R18 2.07064 -0.00223 0.00000 0.00209 0.00312 2.07377 R19 2.10059 -0.00909 0.00000 -0.00900 -0.00900 2.09159 R20 2.10744 -0.01004 0.00000 0.00222 0.00222 2.10965 A1 1.88354 0.01164 0.00000 0.00770 0.00770 1.89124 A2 2.10385 -0.06648 0.00000 -0.03542 -0.03197 2.07188 A3 2.66039 -0.09144 0.00000 -0.02146 -0.02508 2.63532 A4 2.06731 0.00871 0.00000 0.00634 0.00602 2.07333 A5 2.09960 -0.00457 0.00000 -0.00239 -0.00229 2.09731 A6 2.10005 -0.00401 0.00000 -0.00122 -0.00105 2.09900 A7 2.07744 -0.01947 0.00000 0.00534 0.00533 2.08277 A8 2.09773 0.00958 0.00000 -0.00150 -0.00227 2.09545 A9 2.09505 0.00909 0.00000 0.00465 0.00403 2.09908 A10 2.06728 0.00176 0.00000 0.00159 0.00064 2.06793 A11 2.01587 0.09675 0.00000 0.04241 0.04016 2.05603 A12 2.18500 -0.09799 0.00000 -0.02547 -0.02799 2.15701 A13 2.06073 0.05118 0.00000 0.01450 0.01434 2.07508 A14 2.20204 -0.19589 0.00000 -0.03752 -0.03869 2.16335 A15 2.01888 0.14430 0.00000 0.02695 0.02575 2.04463 A16 2.10967 -0.03785 0.00000 -0.00851 -0.00831 2.10136 A17 2.08522 0.01837 0.00000 0.00095 0.00091 2.08613 A18 2.07973 0.01935 0.00000 0.00716 0.00702 2.08676 A19 2.08545 0.00049 0.00000 0.00352 0.00314 2.08858 A20 2.09903 -0.00002 0.00000 -0.00263 -0.00269 2.09635 A21 2.09819 -0.00060 0.00000 -0.00196 -0.00205 2.09614 A22 2.04646 -0.23457 0.00000 -0.08251 -0.08149 1.96497 A23 1.85682 0.07804 0.00000 0.02958 0.02955 1.88637 A24 1.92769 0.03200 0.00000 0.02846 0.02861 1.95630 A25 1.95949 0.07007 0.00000 0.02737 0.02873 1.98822 A26 1.88551 -0.00606 0.00000 -0.01817 -0.01982 1.86569 A27 1.90727 0.01272 0.00000 0.02880 0.02876 1.93603 A28 1.93577 0.01186 0.00000 -0.01036 -0.01040 1.92537 A29 1.81906 0.00212 0.00000 0.01629 0.01621 1.83527 D1 -1.15568 0.02231 0.00000 -0.05651 -0.05447 -1.21015 D2 -1.34275 -0.01650 0.00000 0.09174 0.08970 -1.25305 D3 -0.83690 0.07338 0.00000 -0.11952 -0.12060 -0.95750 D4 1.32963 0.01472 0.00000 -0.11557 -0.11686 1.21277 D5 0.39753 -0.01183 0.00000 -0.04422 -0.04362 0.35391 D6 -2.57183 -0.00739 0.00000 -0.10059 -0.09981 -2.67164 D7 -2.55216 -0.01218 0.00000 -0.06002 -0.05991 -2.61207 D8 0.76166 -0.00774 0.00000 -0.11639 -0.11610 0.64557 D9 -0.05909 0.00003 0.00000 0.00624 0.00611 -0.05297 D10 3.11689 0.00422 0.00000 0.04202 0.04155 -3.12475 D11 2.89055 0.00032 0.00000 0.02192 0.02228 2.91283 D12 -0.21666 0.00451 0.00000 0.05770 0.05771 -0.15894 D13 -0.45765 0.01473 0.00000 0.05478 0.05426 -0.40339 D14 2.50826 0.00736 0.00000 0.15937 0.16100 2.66926 D15 2.51198 0.01035 0.00000 0.11044 0.10994 2.62192 D16 -0.80529 0.00298 0.00000 0.21503 0.21668 -0.58861 D17 0.17556 -0.00297 0.00000 -0.02420 -0.02446 0.15110 D18 -3.02827 -0.00547 0.00000 0.05683 0.05526 -2.97301 D19 -2.77178 -0.01748 0.00000 -0.14763 -0.14550 -2.91728 D20 0.30758 -0.01998 0.00000 -0.06660 -0.06578 0.24179 D21 -0.97581 -0.01334 0.00000 -0.21637 -0.21641 -1.19222 D22 1.01998 0.00317 0.00000 -0.18584 -0.18582 0.83417 D23 1.97661 -0.00788 0.00000 -0.09996 -0.09998 1.87662 D24 -2.31078 0.00863 0.00000 -0.06943 -0.06939 -2.38017 D25 0.16135 -0.00501 0.00000 -0.01498 -0.01424 0.14711 D26 -2.83881 -0.00563 0.00000 -0.01235 -0.01179 -2.85060 D27 -2.92450 0.00908 0.00000 -0.08528 -0.08628 -3.01078 D28 0.35853 0.00847 0.00000 -0.08265 -0.08383 0.27470 D29 0.23317 -0.00645 0.00000 0.20504 0.20543 0.43860 D30 -1.89714 0.03944 0.00000 0.20382 0.20451 -1.69263 D31 2.28043 -0.02250 0.00000 0.18863 0.18887 2.46930 D32 -2.96935 -0.01146 0.00000 0.28405 0.28356 -2.68579 D33 1.18353 0.03443 0.00000 0.28282 0.28264 1.46617 D34 -0.92209 -0.02751 0.00000 0.26764 0.26700 -0.65509 D35 -0.22291 0.01053 0.00000 0.02500 0.02435 -0.19856 D36 2.88431 0.00635 0.00000 -0.01078 -0.01109 2.87322 D37 2.77768 0.01108 0.00000 0.02188 0.02141 2.79909 D38 -0.39827 0.00690 0.00000 -0.01389 -0.01403 -0.41231 Item Value Threshold Converged? Maximum Force 0.220866 0.000450 NO RMS Force 0.046691 0.000300 NO Maximum Displacement 0.578834 0.001800 NO RMS Displacement 0.176233 0.001200 NO Predicted change in Energy=-3.143268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.266169 -0.351396 0.202357 2 8 0 1.713793 1.067428 -0.503223 3 8 0 2.741345 -0.040325 1.554664 4 6 0 -2.946889 -0.913270 0.080538 5 6 0 -1.680595 -1.467296 -0.143818 6 6 0 -0.530759 -0.674223 0.067904 7 6 0 -0.661268 0.724590 0.011341 8 6 0 -1.949935 1.284648 -0.068444 9 6 0 -3.081940 0.479244 0.085364 10 1 0 -3.769527 -1.544793 0.407500 11 1 0 -1.589640 -2.458176 -0.579137 12 1 0 -2.066418 2.321140 -0.383760 13 1 0 -4.052862 0.932813 0.273091 14 6 0 0.497927 1.673644 0.008859 15 6 0 0.727583 -1.364974 0.425599 16 1 0 0.712910 2.074029 1.024231 17 1 0 0.363418 2.538491 -0.653118 18 1 0 0.660256 -1.810838 1.436404 19 1 0 0.905931 -2.226225 -0.261965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678101 0.000000 3 O 1.466728 2.553014 0.000000 4 C 5.244666 5.097637 5.940630 0.000000 5 C 4.116069 4.251573 4.947185 1.400278 0.000000 6 C 2.818706 2.897853 3.649513 2.427959 1.412768 7 C 3.124759 2.454226 3.813754 2.812728 2.422285 8 C 4.530509 3.695825 5.137913 2.418049 2.766120 9 C 5.413494 4.867386 6.028220 1.399056 2.409420 10 H 6.155965 6.141654 6.780181 1.087409 2.161849 11 H 4.462793 4.832010 5.399680 2.159637 1.086103 12 H 5.124188 3.984478 5.696367 3.384112 3.815583 13 H 6.448593 5.820231 6.982168 2.160620 3.400292 14 C 2.695350 1.451915 3.218715 4.308599 3.825542 15 C 1.855917 2.784224 2.661714 3.718178 2.476697 16 H 2.995126 2.085216 2.977650 4.817535 4.431048 17 H 3.564231 2.002500 4.144771 4.838496 4.525892 18 H 2.496358 3.627190 2.734892 3.956703 2.845120 19 H 2.362378 3.399853 3.383348 4.084774 2.698157 6 7 8 9 10 6 C 0.000000 7 C 1.406027 0.000000 8 C 2.422773 1.407372 0.000000 9 C 2.799877 2.434199 1.397772 0.000000 10 H 3.370880 3.868891 3.397525 2.161776 0.000000 11 H 2.173103 3.367572 3.794648 3.361095 2.561177 12 H 3.396241 2.163221 1.089637 2.154981 4.297920 13 H 3.876838 3.408047 2.159337 1.087960 2.497375 14 C 2.564013 1.498146 2.479783 3.774637 5.359890 15 C 1.479361 2.542990 3.799169 4.246100 4.500740 16 H 3.164516 2.176074 2.984595 4.222048 5.793830 17 H 3.411885 2.186715 2.695472 4.081218 5.905874 18 H 2.140842 3.194625 4.319688 4.590623 4.555480 19 H 2.140468 3.352331 4.529863 4.831492 4.772048 11 12 13 14 15 11 H 0.000000 12 H 4.807011 0.000000 13 H 4.276981 2.510949 0.000000 14 C 4.666435 2.673811 4.618260 0.000000 15 C 2.752109 4.695631 5.306199 3.075649 0.000000 16 H 5.330423 3.125407 4.957738 1.112432 3.490748 17 H 5.365314 2.454363 4.789529 1.097390 4.066115 18 H 3.089253 5.274562 5.576236 3.769066 1.106822 19 H 2.526316 5.433988 5.903849 3.930495 1.116380 16 17 18 19 16 H 0.000000 17 H 1.775209 0.000000 18 H 3.907026 4.834344 0.000000 19 H 4.492632 4.811428 1.765605 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 16 0 2.188761 -0.380252 -0.248217 2 8 0 1.598940 1.121836 -0.708506 3 8 0 2.804064 -0.248780 1.076701 4 6 0 -3.021021 -0.877352 0.094681 5 6 0 -1.795924 -1.408932 -0.326436 6 6 0 -0.613816 -0.659312 -0.135118 7 6 0 -0.719191 0.736310 -0.000788 8 6 0 -1.996988 1.312967 0.123295 9 6 0 -3.124879 0.504210 0.289252 10 1 0 -3.820032 -1.538454 0.421764 11 1 0 -1.770554 -2.336734 -0.890493 12 1 0 -2.122228 2.382234 -0.044904 13 1 0 -4.062016 0.938324 0.631271 14 6 0 0.454052 1.667944 -0.002068 15 6 0 0.658940 -1.400871 0.001598 16 1 0 0.778593 1.933313 1.028348 17 1 0 0.272335 2.611476 -0.532153 18 1 0 0.683982 -1.971771 0.949491 19 1 0 0.748673 -2.168596 -0.803916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2908769 0.6948313 0.5764009 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 340.7536806782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.004254 -0.005231 -0.013669 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.590586385912E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 16 -0.002776008 0.000223601 0.007050168 2 8 -0.015208097 0.000949360 0.003268509 3 8 -0.001756208 -0.002001998 -0.001397141 4 6 0.005753368 0.003688655 0.007381543 5 6 -0.001269174 0.003142860 -0.002396633 6 6 -0.002548939 0.002239165 0.000178255 7 6 -0.005022188 0.002462868 0.000186022 8 6 0.000245241 -0.002488283 -0.012931482 9 6 0.000807651 0.000231487 0.008358996 10 1 -0.003258064 -0.001807984 -0.011704471 11 1 0.000845971 -0.005371690 0.012182376 12 1 -0.000416219 0.002502914 0.008908608 13 1 -0.000631684 0.000332821 -0.003999067 14 6 0.014545075 -0.007903546 0.004507227 15 6 0.011985532 0.000352744 -0.018446449 16 1 0.000298136 -0.002636566 0.000145705 17 1 -0.001303072 0.002299652 -0.005415679 18 1 0.001642630 0.004594269 0.001043148 19 1 -0.001933950 -0.000810331 0.003080366 ------------------------------------------------------------------- Cartesian Forces: Max 0.018446449 RMS 0.005933004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028438599 RMS 0.007339995 Search for a saddle point. Step number 89 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 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 Eigenvalues --- -0.01045 0.00116 0.00998 0.02341 0.02720 Eigenvalues --- 0.02865 0.03231 0.03481 0.03930 0.04552 Eigenvalues --- 0.05159 0.05544 0.07643 0.08112 0.08839 Eigenvalues --- 0.09536 0.10805 0.10975 0.11057 0.13355 Eigenvalues --- 0.13719 0.14363 0.14955 0.15987 0.16983 Eigenvalues --- 0.18251 0.18573 0.21103 0.22105 0.25302 Eigenvalues --- 0.27220 0.27461 0.27819 0.28259 0.28644 Eigenvalues --- 0.28997 0.29131 0.31737 0.35151 0.38305 Eigenvalues --- 0.40818 0.46023 0.49783 0.51727 0.52186 Eigenvalues --- 0.52704 0.68080 0.95565 1.84044 7.80483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D33 D19 D34 D14 1 0.42992 0.32147 -0.30036 0.29948 0.29631 D32 D27 D18 D28 D8 1 0.25794 -0.22193 0.22108 -0.20907 -0.19213 RFO step: Lambda0=2.527014002D-03 Lambda=-1.92997603D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10014702 RMS(Int)= 0.02221872 Iteration 2 RMS(Cart)= 0.03868218 RMS(Int)= 0.00275116 Iteration 3 RMS(Cart)= 0.00097094 RMS(Int)= 0.00267950 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.00267950 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00267950 Iteration 1 RMS(Cart)= 0.00041174 RMS(Int)= 0.00007617 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00008090 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00008239 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00008263 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17115 0.00239 0.00000 -0.01537 -0.01537 3.15578 R2 2.77171 -0.00228 0.00000 -0.00245 -0.00245 2.76927 R3 2.74372 -0.02473 0.00000 0.00000 0.00000 2.74372 R4 3.78418 0.00440 0.00000 -0.07840 -0.08094 3.70324 R5 2.64614 0.00014 0.00000 -0.01188 -0.01357 2.63257 R6 2.64383 0.00286 0.00000 0.00495 0.00345 2.64728 R7 2.05491 0.00000 0.00000 0.00171 0.00171 2.05661 R8 2.66974 -0.00239 0.00000 0.00082 0.00057 2.67031 R9 2.05244 0.00009 0.00000 0.00294 0.00294 2.05538 R10 2.65701 -0.00820 0.00000 -0.00882 -0.00730 2.64971 R11 2.79559 0.00455 0.00000 0.00859 0.00859 2.80417 R12 2.65955 -0.00239 0.00000 -0.00147 0.00024 2.65979 R13 2.83109 -0.01056 0.00000 0.00384 0.00384 2.83492 R14 2.64141 0.00040 0.00000 -0.00668 -0.00648 2.63492 R15 2.05911 -0.00015 0.00000 -0.00296 -0.00296 2.05615 R16 2.05595 0.00001 0.00000 0.00013 0.00013 2.05607 R17 2.10219 -0.00076 0.00000 -0.01305 -0.01305 2.08914 R18 2.07377 0.00436 0.00000 0.02528 0.02694 2.10071 R19 2.09159 -0.00100 0.00000 0.02524 0.02524 2.11683 R20 2.10965 -0.00158 0.00000 -0.01722 -0.01722 2.09243 A1 1.89124 0.00364 0.00000 0.04427 0.04427 1.93551 A2 2.07188 -0.01031 0.00000 0.05355 0.05551 2.12738 A3 2.63532 -0.01208 0.00000 0.07878 0.07352 2.70884 A4 2.07333 0.00188 0.00000 0.02450 0.02006 2.09339 A5 2.09731 -0.00092 0.00000 -0.00851 -0.00885 2.08846 A6 2.09900 -0.00036 0.00000 0.00060 0.00021 2.09921 A7 2.08277 -0.00181 0.00000 0.01552 0.01339 2.09616 A8 2.09545 0.00096 0.00000 -0.00625 -0.00584 2.08962 A9 2.09908 0.00071 0.00000 -0.01538 -0.01524 2.08384 A10 2.06793 0.00000 0.00000 0.00543 0.00165 2.06957 A11 2.05603 0.01215 0.00000 0.00533 -0.00066 2.05537 A12 2.15701 -0.01199 0.00000 -0.02229 -0.02754 2.12947 A13 2.07508 0.00792 0.00000 0.02841 0.02383 2.09891 A14 2.16335 -0.02844 0.00000 -0.02869 -0.03729 2.12606 A15 2.04463 0.02054 0.00000 0.00362 -0.00568 2.03895 A16 2.10136 -0.00580 0.00000 -0.01038 -0.00919 2.09217 A17 2.08613 0.00323 0.00000 0.01704 0.01467 2.10081 A18 2.08676 0.00298 0.00000 0.00456 0.00223 2.08899 A19 2.08858 -0.00015 0.00000 0.00543 0.00344 2.09202 A20 2.09635 0.00016 0.00000 0.00246 0.00168 2.09803 A21 2.09614 0.00004 0.00000 -0.00240 -0.00318 2.09296 A22 1.96497 -0.02659 0.00000 0.00260 0.00226 1.96723 A23 1.88637 0.00408 0.00000 0.03995 0.03805 1.92442 A24 1.95630 0.00371 0.00000 0.00907 0.00937 1.96567 A25 1.98822 0.00417 0.00000 -0.02344 -0.01917 1.96905 A26 1.86569 0.00137 0.00000 0.03647 0.03193 1.89762 A27 1.93603 -0.00002 0.00000 -0.06852 -0.06873 1.86730 A28 1.92537 0.00036 0.00000 0.02297 0.02279 1.94816 A29 1.83527 0.00060 0.00000 -0.03278 -0.03322 1.80206 D1 -1.21015 0.00479 0.00000 0.04391 0.05112 -1.15903 D2 -1.25305 -0.00096 0.00000 -0.10465 -0.11186 -1.36491 D3 -0.95750 0.00664 0.00000 0.05834 0.05308 -0.90442 D4 1.21277 -0.00371 0.00000 0.10074 0.09593 1.30870 D5 0.35391 -0.00445 0.00000 -0.17081 -0.17213 0.18179 D6 -2.67164 -0.00307 0.00000 -0.10975 -0.11085 -2.78249 D7 -2.61207 -0.00822 0.00000 -0.27749 -0.27790 -2.88996 D8 0.64557 -0.00684 0.00000 -0.21642 -0.21662 0.42895 D9 -0.05297 0.00021 0.00000 0.04896 0.04879 -0.00418 D10 -3.12475 -0.00073 0.00000 -0.04128 -0.04101 3.11743 D11 2.91283 0.00393 0.00000 0.15481 0.15430 3.06713 D12 -0.15894 0.00299 0.00000 0.06457 0.06450 -0.09444 D13 -0.40339 0.00717 0.00000 0.17202 0.17188 -0.23151 D14 2.66926 0.00928 0.00000 -0.00780 -0.00926 2.66000 D15 2.62192 0.00581 0.00000 0.11145 0.11144 2.73336 D16 -0.58861 0.00791 0.00000 -0.06837 -0.06971 -0.65832 D17 0.15110 -0.00490 0.00000 -0.04513 -0.04463 0.10647 D18 -2.97301 -0.00637 0.00000 -0.27943 -0.27846 3.03172 D19 -2.91728 -0.00819 0.00000 0.14458 0.14338 -2.77390 D20 0.24179 -0.00966 0.00000 -0.08972 -0.09045 0.15135 D21 -1.19222 -0.00593 0.00000 0.14239 0.14119 -1.05103 D22 0.83417 -0.00498 0.00000 0.07503 0.07419 0.90836 D23 1.87662 -0.00313 0.00000 -0.04610 -0.04526 1.83136 D24 -2.38017 -0.00218 0.00000 -0.11346 -0.11226 -2.49243 D25 0.14711 0.00090 0.00000 -0.07783 -0.07920 0.06791 D26 -2.85060 -0.00256 0.00000 -0.16801 -0.16979 -3.02038 D27 -3.01078 0.00178 0.00000 0.14024 0.14295 -2.86783 D28 0.27470 -0.00168 0.00000 0.05006 0.05237 0.32706 D29 0.43860 -0.00871 0.00000 -0.01644 -0.02037 0.41823 D30 -1.69263 0.00284 0.00000 -0.07753 -0.08009 -1.77272 D31 2.46930 -0.00496 0.00000 -0.11529 -0.11521 2.35409 D32 -2.68579 -0.01005 0.00000 -0.24721 -0.24687 -2.93266 D33 1.46617 0.00150 0.00000 -0.30830 -0.30659 1.15958 D34 -0.65509 -0.00630 0.00000 -0.34607 -0.34170 -0.99679 D35 -0.19856 0.00205 0.00000 0.07725 0.07816 -0.12040 D36 2.87322 0.00299 0.00000 0.16767 0.16789 3.04111 D37 2.79909 0.00552 0.00000 0.16849 0.16916 2.96825 D38 -0.41231 0.00647 0.00000 0.25891 0.25889 -0.15342 Item Value Threshold Converged? Maximum Force 0.028439 0.000450 NO RMS Force 0.006787 0.000300 NO Maximum Displacement 0.411525 0.001800 NO RMS Displacement 0.126462 0.001200 NO Predicted change in Energy=-1.544237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.252846 -0.393461 0.262663 2 8 0 1.753609 1.058191 -0.394804 3 8 0 2.523575 -0.252506 1.695956 4 6 0 -2.911346 -0.913313 0.145292 5 6 0 -1.657640 -1.475350 -0.085042 6 6 0 -0.505256 -0.657614 -0.094234 7 6 0 -0.670467 0.733601 -0.151586 8 6 0 -1.956772 1.299057 -0.069505 9 6 0 -3.062981 0.479325 0.150790 10 1 0 -3.754812 -1.558031 0.384727 11 1 0 -1.582572 -2.507427 -0.419984 12 1 0 -2.099514 2.366281 -0.226202 13 1 0 -4.044147 0.922547 0.307862 14 6 0 0.491645 1.673873 -0.025432 15 6 0 0.787951 -1.281338 0.280679 16 1 0 0.566043 2.125434 0.980920 17 1 0 0.471086 2.488540 -0.781510 18 1 0 0.676154 -1.662156 1.328189 19 1 0 0.982096 -2.201144 -0.304389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.669968 0.000000 3 O 1.465432 2.584966 0.000000 4 C 5.191618 5.093166 5.690306 0.000000 5 C 4.072257 4.260446 4.706364 1.393096 0.000000 6 C 2.793613 2.852508 3.541568 2.431466 1.413070 7 C 3.160321 2.457775 3.819387 2.796784 2.420414 8 C 4.549268 3.732394 5.059418 2.419077 2.790530 9 C 5.388161 4.881833 5.842321 1.400880 2.418957 10 H 6.120709 6.147763 6.545370 1.088313 2.150733 11 H 4.432301 4.883070 5.140264 2.150901 1.087660 12 H 5.176698 4.072602 5.650282 3.398944 3.869536 13 H 6.433198 5.841756 6.814875 2.163342 3.405833 14 C 2.731062 1.451914 3.286769 4.278203 3.813211 15 C 1.713057 2.619574 2.464527 3.720023 2.480385 16 H 3.115450 2.107591 3.161930 4.693026 4.364251 17 H 3.545545 1.959669 4.226568 4.885940 4.552907 18 H 2.287114 3.395571 2.352728 3.850995 2.734723 19 H 2.281243 3.350622 3.189784 4.125483 2.746469 6 7 8 9 10 6 C 0.000000 7 C 1.402164 0.000000 8 C 2.436406 1.407501 0.000000 9 C 2.809738 2.424914 1.394341 0.000000 10 H 3.405844 3.879742 3.406204 2.164296 0.000000 11 H 2.165301 3.377608 3.840857 3.382023 2.503505 12 H 3.420967 2.171034 1.088070 2.151974 4.302728 13 H 3.896452 3.410060 2.154367 1.088028 2.498577 14 C 2.536607 1.500176 2.477332 3.754112 5.352179 15 C 1.483905 2.524641 3.783461 4.236329 4.552371 16 H 3.170015 2.179157 2.854976 4.070455 5.709041 17 H 3.365097 2.186266 2.795767 4.170822 5.965992 18 H 2.104309 3.121341 4.201742 4.466916 4.531493 19 H 2.153802 3.371504 4.576409 4.873884 4.829780 11 12 13 14 15 11 H 0.000000 12 H 4.904876 0.000000 13 H 4.284137 2.480159 0.000000 14 C 4.684155 2.689580 4.609661 0.000000 15 C 2.759276 4.679691 5.311028 2.985761 0.000000 16 H 5.295515 2.936042 4.811839 1.105526 3.485064 17 H 5.413677 2.632736 4.901672 1.111647 3.929456 18 H 2.978663 5.133105 5.477499 3.604916 1.120178 19 H 2.585478 5.510336 5.949404 3.915879 1.107266 16 17 18 19 16 H 0.000000 17 H 1.801950 0.000000 18 H 3.805070 4.660596 0.000000 19 H 4.532592 4.741509 1.746258 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 16 0 2.197678 -0.349465 -0.213903 2 8 0 1.625542 1.170384 -0.603149 3 8 0 2.618491 -0.406165 1.188663 4 6 0 -2.947620 -0.946007 0.136729 5 6 0 -1.723180 -1.446104 -0.300726 6 6 0 -0.581628 -0.613374 -0.314337 7 6 0 -0.757662 0.768694 -0.156333 8 6 0 -2.030273 1.292386 0.139078 9 6 0 -3.103487 0.428897 0.355382 10 1 0 -3.758260 -1.633930 0.369213 11 1 0 -1.679897 -2.419258 -0.784566 12 1 0 -2.193193 2.368122 0.151019 13 1 0 -4.064225 0.826868 0.675389 14 6 0 0.407434 1.703890 -0.020363 15 6 0 0.746608 -1.258824 -0.168879 16 1 0 0.586429 2.010904 1.026486 17 1 0 0.303390 2.616170 -0.647004 18 1 0 0.748223 -1.785111 0.819967 19 1 0 0.881277 -2.083427 -0.895468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2516871 0.7120950 0.5901514 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 342.4834303386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.015149 0.006087 -0.006811 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566403827343E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9984 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 16 0.035396546 0.032034715 -0.003122850 2 8 -0.009748545 0.008929430 0.002914944 3 8 0.008812074 0.004996475 0.007780560 4 6 0.002070197 -0.001261030 0.002424679 5 6 -0.002275575 0.001472864 -0.014925525 6 6 -0.004839109 0.007409244 0.010757937 7 6 0.002969121 0.002781374 0.016369275 8 6 -0.003937784 -0.004088063 -0.009185879 9 6 0.000474096 0.002988916 -0.001046343 10 1 -0.001782013 -0.000158964 -0.005079964 11 1 0.001593912 -0.003952650 0.011751819 12 1 0.001190313 0.001079916 0.004160129 13 1 -0.000325840 -0.000263041 0.000178409 14 6 0.015135258 -0.004398381 -0.014695175 15 6 -0.033502927 -0.035278532 -0.010276315 16 1 0.002241015 -0.003816805 0.000767007 17 1 -0.003371557 0.001723602 0.000486089 18 1 -0.005894870 -0.004015728 0.005050035 19 1 -0.004204311 -0.006183343 -0.004308831 ------------------------------------------------------------------- Cartesian Forces: Max 0.035396546 RMS 0.010930853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.196680292 RMS 0.041655524 Search for a saddle point. Step number 90 out of a maximum of 97 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 Eigenvalues --- -0.02636 0.00538 0.01005 0.02342 0.02727 Eigenvalues --- 0.02842 0.03251 0.03357 0.03888 0.05057 Eigenvalues --- 0.05385 0.05865 0.07766 0.08471 0.08937 Eigenvalues --- 0.09889 0.10909 0.11008 0.11058 0.13255 Eigenvalues --- 0.13604 0.14506 0.15133 0.16097 0.17022 Eigenvalues --- 0.18014 0.18733 0.21715 0.22185 0.24911 Eigenvalues --- 0.27241 0.27456 0.27824 0.28167 0.28613 Eigenvalues --- 0.28977 0.29153 0.31206 0.35087 0.38339 Eigenvalues --- 0.40820 0.46092 0.49483 0.51938 0.52397 Eigenvalues --- 0.52841 0.68056 0.95057 1.89322 7.85553 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D7 D16 D6 D2 1 0.35154 0.30260 -0.26133 0.23087 0.21905 D15 D14 D38 D5 D11 1 -0.21901 -0.21139 -0.19734 0.18194 -0.17510 RFO step: Lambda0=2.065190259D-02 Lambda=-3.49779465D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09535710 RMS(Int)= 0.00737738 Iteration 2 RMS(Cart)= 0.00710596 RMS(Int)= 0.00180254 Iteration 3 RMS(Cart)= 0.00014331 RMS(Int)= 0.00180140 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00180140 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180140 Iteration 1 RMS(Cart)= 0.00028172 RMS(Int)= 0.00005533 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00005885 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00005998 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00006017 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15578 -0.01714 0.00000 0.00666 0.00666 3.16244 R2 2.76927 0.00972 0.00000 0.00392 0.00392 2.77319 R3 2.74372 0.04589 0.00000 0.00000 0.00000 2.74372 R4 3.70324 -0.03373 0.00000 0.07214 0.06967 3.77291 R5 2.63257 -0.01276 0.00000 0.01149 0.01103 2.64360 R6 2.64728 -0.01787 0.00000 -0.00521 -0.00543 2.64185 R7 2.05661 0.00036 0.00000 -0.00072 -0.00072 2.05589 R8 2.67031 0.00774 0.00000 -0.00135 -0.00173 2.66859 R9 2.05538 0.00024 0.00000 -0.00221 -0.00221 2.05317 R10 2.64971 0.05384 0.00000 0.01405 0.01429 2.66400 R11 2.80417 -0.02129 0.00000 -0.00335 -0.00335 2.80082 R12 2.65979 0.01404 0.00000 -0.00627 -0.00571 2.65408 R13 2.83492 0.06179 0.00000 -0.00004 -0.00004 2.83489 R14 2.63492 -0.00817 0.00000 0.00501 0.00527 2.64020 R15 2.05615 0.00030 0.00000 0.00175 0.00175 2.05790 R16 2.05607 0.00021 0.00000 0.00030 0.00030 2.05637 R17 2.08914 -0.00071 0.00000 0.00768 0.00768 2.09682 R18 2.10071 0.01167 0.00000 -0.02227 -0.01985 2.08086 R19 2.11683 0.00668 0.00000 -0.00887 -0.00887 2.10796 R20 2.09243 0.00668 0.00000 0.00169 0.00169 2.09412 A1 1.93551 -0.00626 0.00000 -0.03261 -0.03261 1.90291 A2 2.12738 0.05052 0.00000 -0.05553 -0.05152 2.07587 A3 2.70884 0.07479 0.00000 -0.05909 -0.06351 2.64533 A4 2.09339 -0.00648 0.00000 -0.01000 -0.01268 2.08072 A5 2.08846 0.00376 0.00000 0.00481 0.00480 2.09326 A6 2.09921 0.00298 0.00000 0.00041 0.00033 2.09953 A7 2.09616 0.01895 0.00000 -0.00972 -0.01172 2.08444 A8 2.08962 -0.00929 0.00000 0.00224 0.00327 2.09289 A9 2.08384 -0.00834 0.00000 0.00630 0.00719 2.09104 A10 2.06957 -0.00171 0.00000 0.00104 -0.00081 2.06877 A11 2.05537 -0.08738 0.00000 -0.00770 -0.00780 2.04757 A12 2.12947 0.08996 0.00000 0.02083 0.02099 2.15046 A13 2.09891 -0.04611 0.00000 -0.01534 -0.01733 2.08157 A14 2.12606 0.17581 0.00000 0.00947 0.00801 2.13407 A15 2.03895 -0.12709 0.00000 0.02503 0.02369 2.06264 A16 2.09217 0.03495 0.00000 0.00632 0.00578 2.09794 A17 2.10081 -0.01776 0.00000 -0.00910 -0.00929 2.09152 A18 2.08899 -0.01720 0.00000 0.00060 0.00035 2.08934 A19 2.09202 -0.00115 0.00000 -0.00092 -0.00222 2.08980 A20 2.09803 0.00006 0.00000 -0.00044 -0.00019 2.09784 A21 2.09296 0.00098 0.00000 0.00210 0.00235 2.09531 A22 1.96723 0.19668 0.00000 0.00886 0.00944 1.97666 A23 1.92442 -0.07224 0.00000 -0.02953 -0.03132 1.89309 A24 1.96567 -0.02374 0.00000 -0.02270 -0.02246 1.94321 A25 1.96905 -0.06294 0.00000 0.00300 0.00715 1.97620 A26 1.89762 0.00590 0.00000 -0.00841 -0.01258 1.88504 A27 1.86730 -0.00833 0.00000 0.02524 0.02506 1.89236 A28 1.94816 -0.00967 0.00000 0.00994 0.00977 1.95793 A29 1.80206 0.00171 0.00000 0.01108 0.01071 1.81276 D1 -1.15903 -0.03266 0.00000 -0.03359 -0.02589 -1.18492 D2 -1.36491 0.01203 0.00000 0.15910 0.15140 -1.21351 D3 -0.90442 -0.08269 0.00000 -0.07758 -0.08215 -0.98657 D4 1.30870 -0.01976 0.00000 -0.12456 -0.12882 1.17988 D5 0.18179 0.00638 0.00000 0.14043 0.13983 0.32162 D6 -2.78249 -0.00131 0.00000 0.14743 0.14698 -2.63551 D7 -2.88996 0.00193 0.00000 0.21883 0.21853 -2.67143 D8 0.42895 -0.00577 0.00000 0.22583 0.22568 0.65462 D9 -0.00418 0.00134 0.00000 -0.04604 -0.04618 -0.05036 D10 3.11743 -0.00484 0.00000 -0.00306 -0.00317 3.11426 D11 3.06713 0.00584 0.00000 -0.12475 -0.12499 2.94215 D12 -0.09444 -0.00034 0.00000 -0.08177 -0.08198 -0.17642 D13 -0.23151 -0.00769 0.00000 -0.12191 -0.12184 -0.35335 D14 2.66000 0.00928 0.00000 -0.05846 -0.05896 2.60104 D15 2.73336 -0.00012 0.00000 -0.12929 -0.12938 2.60397 D16 -0.65832 0.01685 0.00000 -0.06583 -0.06649 -0.72482 D17 0.10647 -0.00055 0.00000 0.00871 0.00913 0.11560 D18 3.03172 -0.00201 0.00000 0.11791 0.11721 -3.13426 D19 -2.77390 0.00902 0.00000 -0.05313 -0.05315 -2.82705 D20 0.15135 0.00756 0.00000 0.05607 0.05493 0.20628 D21 -1.05103 0.00317 0.00000 -0.13914 -0.13926 -1.19029 D22 0.90836 -0.00418 0.00000 -0.10717 -0.10698 0.80138 D23 1.83136 0.00563 0.00000 -0.07657 -0.07675 1.75461 D24 -2.49243 -0.00173 0.00000 -0.04460 -0.04448 -2.53690 D25 0.06791 0.00621 0.00000 0.08560 0.08520 0.15311 D26 -3.02038 0.00697 0.00000 0.13311 0.13270 -2.88768 D27 -2.86783 -0.02860 0.00000 -0.01673 -0.01682 -2.88465 D28 0.32706 -0.02783 0.00000 0.03078 0.03068 0.35774 D29 0.41823 0.00873 0.00000 0.05197 0.05019 0.46842 D30 -1.77272 -0.03372 0.00000 0.10320 0.10229 -1.67043 D31 2.35409 0.02598 0.00000 0.12983 0.13071 2.48480 D32 -2.93266 0.01525 0.00000 0.15291 0.15234 -2.78031 D33 1.15958 -0.02719 0.00000 0.20414 0.20444 1.36402 D34 -0.99679 0.03251 0.00000 0.23078 0.23286 -0.76394 D35 -0.12040 -0.00847 0.00000 -0.06743 -0.06738 -0.18778 D36 3.04111 -0.00230 0.00000 -0.11026 -0.11030 2.93082 D37 2.96825 -0.00927 0.00000 -0.11492 -0.11512 2.85313 D38 -0.15342 -0.00309 0.00000 -0.15774 -0.15804 -0.31145 Item Value Threshold Converged? Maximum Force 0.190038 0.000450 NO RMS Force 0.041551 0.000300 NO Maximum Displacement 0.359736 0.001800 NO RMS Displacement 0.098554 0.001200 NO Predicted change in Energy=-4.569319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.281397 -0.350235 0.228977 2 8 0 1.745975 1.073630 -0.468526 3 8 0 2.670072 -0.085458 1.619086 4 6 0 -2.927906 -0.916223 0.126984 5 6 0 -1.675749 -1.473799 -0.152700 6 6 0 -0.519257 -0.670277 -0.047531 7 6 0 -0.666506 0.730998 -0.093068 8 6 0 -1.956683 1.285950 -0.099286 9 6 0 -3.071986 0.474332 0.122868 10 1 0 -3.738506 -1.550911 0.478685 11 1 0 -1.610461 -2.457039 -0.610348 12 1 0 -2.095435 2.331486 -0.370419 13 1 0 -4.044282 0.924423 0.313153 14 6 0 0.505159 1.663045 0.001602 15 6 0 0.741896 -1.341660 0.346741 16 1 0 0.656380 2.017084 1.042265 17 1 0 0.410585 2.546924 -0.648263 18 1 0 0.647628 -1.674182 1.407329 19 1 0 0.907178 -2.283579 -0.213159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.673493 0.000000 3 O 1.467508 2.560384 0.000000 4 C 5.240953 5.114618 5.852684 0.000000 5 C 4.131233 4.277539 4.894168 1.398932 0.000000 6 C 2.832410 2.889589 3.645743 2.427455 1.412156 7 C 3.156408 2.465447 3.838076 2.806367 2.425544 8 C 4.554798 3.727075 5.122541 2.417445 2.774526 9 C 5.417553 4.890976 5.960139 1.398005 2.412598 10 H 6.143550 6.153450 6.672176 1.087930 2.158600 11 H 4.504404 4.873541 5.377522 2.157182 1.086492 12 H 5.167937 4.043298 5.701737 3.389400 3.834545 13 H 6.453375 5.844686 6.914323 2.160771 3.402710 14 C 2.694442 1.451914 3.218752 4.295845 3.823606 15 C 1.834899 2.739792 2.629595 3.700911 2.472228 16 H 2.984345 2.088016 2.967888 4.721138 4.364978 17 H 3.558514 1.996539 4.144344 4.872363 4.556818 18 H 2.410508 3.503665 2.580536 3.872755 2.805695 19 H 2.412836 3.469819 3.361049 4.085735 2.707566 6 7 8 9 10 6 C 0.000000 7 C 1.409727 0.000000 8 C 2.428106 1.404481 0.000000 9 C 2.802783 2.428753 1.397132 0.000000 10 H 3.378755 3.869263 3.399518 2.161587 0.000000 11 H 2.167950 3.364849 3.793550 3.356574 2.556489 12 H 3.405757 2.163406 1.088995 2.155459 4.300425 13 H 3.885738 3.407609 2.158443 1.088186 2.499635 14 C 2.548771 1.500157 2.492598 3.771433 5.344699 15 C 1.482130 2.544197 3.792836 4.230087 4.487226 16 H 3.129167 2.166339 2.943772 4.138368 5.688869 17 H 3.402333 2.183106 2.737770 4.125358 5.939462 18 H 2.118032 3.124585 4.220747 4.483467 4.485058 19 H 2.159835 3.402731 4.577794 4.853115 4.753717 11 12 13 14 15 11 H 0.000000 12 H 4.818997 0.000000 13 H 4.267390 2.499020 0.000000 14 C 4.671768 2.710776 4.619528 0.000000 15 C 2.773748 4.696463 5.295635 3.033713 0.000000 16 H 5.280859 3.109182 4.880751 1.109590 3.431068 17 H 5.396824 2.530563 4.837630 1.101141 4.027516 18 H 3.127756 5.170122 5.473937 3.624010 1.115484 19 H 2.554673 5.508107 5.923279 3.972855 1.108159 16 17 18 19 16 H 0.000000 17 H 1.788583 0.000000 18 H 3.709284 4.700998 0.000000 19 H 4.487169 4.875416 1.750632 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 16 0 2.204764 -0.373549 -0.227886 2 8 0 1.626776 1.131424 -0.676847 3 8 0 2.740808 -0.292897 1.135834 4 6 0 -2.996688 -0.893689 0.148872 5 6 0 -1.791179 -1.417099 -0.330504 6 6 0 -0.615015 -0.640135 -0.245948 7 6 0 -0.739644 0.756026 -0.095848 8 6 0 -2.012735 1.314020 0.105268 9 6 0 -3.114061 0.486467 0.338112 10 1 0 -3.778197 -1.564188 0.499965 11 1 0 -1.792455 -2.333214 -0.914623 12 1 0 -2.159107 2.386571 -0.013556 13 1 0 -4.052606 0.913362 0.686025 14 6 0 0.452949 1.661709 -0.006786 15 6 0 0.667358 -1.363620 -0.076240 16 1 0 0.718227 1.877346 1.048827 17 1 0 0.308071 2.622719 -0.524457 18 1 0 0.677594 -1.830030 0.937003 19 1 0 0.755666 -2.226072 -0.766454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2745158 0.6960408 0.5793667 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 341.0441630516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.011944 -0.004078 0.006274 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.596922576069E-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 16 0.001098489 0.001045888 -0.000684945 2 8 -0.015228672 0.003351144 0.002742197 3 8 -0.001647070 -0.001261062 -0.000879077 4 6 0.004781386 0.000609016 0.005893981 5 6 -0.002801971 0.004175844 -0.010620786 6 6 -0.002281477 0.006271421 0.006173753 7 6 0.002528936 -0.004462424 0.007882186 8 6 -0.001872461 -0.001120730 -0.011422096 9 6 0.000797876 0.002355797 0.003684576 10 1 -0.003322796 -0.001482998 -0.010159151 11 1 0.001663883 -0.006542947 0.013825425 12 1 0.000368782 0.002058915 0.007328948 13 1 -0.000278845 0.000063962 -0.001898891 14 6 0.011319189 -0.005563736 -0.002909325 15 6 0.005598387 -0.002032626 -0.005385990 16 1 0.001005130 -0.001681155 0.000480497 17 1 -0.000678965 0.002216996 -0.003431112 18 1 -0.001254006 0.000607715 0.000712227 19 1 0.000204205 0.001390980 -0.001332416 ------------------------------------------------------------------- Cartesian Forces: Max 0.015228672 RMS 0.005052419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013982235 RMS 0.003404941 Search for a saddle point. Step number 91 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 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 Eigenvalues --- -0.03540 0.00887 0.01286 0.02340 0.02721 Eigenvalues --- 0.02735 0.03250 0.03592 0.04036 0.04771 Eigenvalues --- 0.05306 0.05729 0.07671 0.08146 0.08912 Eigenvalues --- 0.09620 0.10853 0.10973 0.11035 0.13467 Eigenvalues --- 0.13849 0.14477 0.14992 0.16055 0.16903 Eigenvalues --- 0.18145 0.18714 0.21337 0.22121 0.25292 Eigenvalues --- 0.27226 0.27463 0.27826 0.28267 0.28647 Eigenvalues --- 0.28990 0.29131 0.31806 0.35131 0.38336 Eigenvalues --- 0.41099 0.46057 0.49780 0.51832 0.52174 Eigenvalues --- 0.52730 0.68072 0.95550 1.85883 7.84827 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D8 D7 D24 D16 1 0.27661 0.27638 0.25304 -0.22625 -0.21493 D23 D30 D4 D14 D31 1 -0.20153 0.19664 -0.19437 -0.19053 0.18925 RFO step: Lambda0=3.338489829D-03 Lambda=-1.06561304D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11577242 RMS(Int)= 0.00978012 Iteration 2 RMS(Cart)= 0.01802113 RMS(Int)= 0.00080793 Iteration 3 RMS(Cart)= 0.00017509 RMS(Int)= 0.00079755 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00079755 Iteration 1 RMS(Cart)= 0.00009983 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00002167 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16244 -0.00064 0.00000 0.00909 0.00909 3.17154 R2 2.77319 -0.00150 0.00000 0.00286 0.00286 2.77605 R3 2.74372 -0.01398 0.00000 0.00000 0.00000 2.74372 R4 3.77291 -0.00120 0.00000 0.01065 0.01083 3.78374 R5 2.64360 -0.00043 0.00000 0.00178 0.00176 2.64536 R6 2.64185 0.00236 0.00000 0.00129 0.00099 2.64284 R7 2.05589 0.00006 0.00000 0.00087 0.00087 2.05676 R8 2.66859 0.00091 0.00000 -0.00790 -0.00772 2.66086 R9 2.05317 0.00020 0.00000 0.00056 0.00056 2.05373 R10 2.66400 -0.00503 0.00000 -0.00386 -0.00355 2.66045 R11 2.80082 0.00229 0.00000 0.02256 0.02256 2.82338 R12 2.65408 0.00057 0.00000 -0.00586 -0.00576 2.64832 R13 2.83489 -0.00470 0.00000 -0.00315 -0.00315 2.83173 R14 2.64020 -0.00120 0.00000 0.00358 0.00332 2.64352 R15 2.05790 0.00011 0.00000 -0.00064 -0.00064 2.05726 R16 2.05637 -0.00006 0.00000 -0.00054 -0.00054 2.05583 R17 2.09682 0.00005 0.00000 0.00038 0.00038 2.09720 R18 2.08086 0.00451 0.00000 0.01028 0.01070 2.09155 R19 2.10796 0.00060 0.00000 0.00382 0.00382 2.11178 R20 2.09412 -0.00048 0.00000 -0.00274 -0.00274 2.09137 A1 1.90291 0.00196 0.00000 -0.00778 -0.00778 1.89513 A2 2.07587 0.00010 0.00000 0.01162 0.01471 2.09058 A3 2.64533 0.00083 0.00000 0.01553 0.01222 2.65755 A4 2.08072 0.00111 0.00000 0.00586 0.00590 2.08661 A5 2.09326 -0.00051 0.00000 -0.00397 -0.00408 2.08918 A6 2.09953 -0.00034 0.00000 0.00062 0.00054 2.10007 A7 2.08444 -0.00084 0.00000 -0.00355 -0.00369 2.08074 A8 2.09289 0.00070 0.00000 0.00273 0.00183 2.09472 A9 2.09104 0.00054 0.00000 0.01159 0.01071 2.10174 A10 2.06877 0.00013 0.00000 -0.00218 -0.00208 2.06669 A11 2.04757 0.00266 0.00000 0.01226 0.01068 2.05825 A12 2.15046 -0.00247 0.00000 0.00387 0.00235 2.15281 A13 2.08157 0.00284 0.00000 0.01154 0.01084 2.09241 A14 2.13407 -0.00663 0.00000 -0.02470 -0.02688 2.10719 A15 2.06264 0.00397 0.00000 0.02314 0.02095 2.08359 A16 2.09794 -0.00132 0.00000 -0.00913 -0.00877 2.08917 A17 2.09152 0.00080 0.00000 0.00796 0.00769 2.09921 A18 2.08934 0.00058 0.00000 0.00322 0.00288 2.09222 A19 2.08980 -0.00065 0.00000 -0.00408 -0.00421 2.08560 A20 2.09784 0.00040 0.00000 0.00284 0.00291 2.10075 A21 2.09531 0.00026 0.00000 0.00124 0.00130 2.09661 A22 1.97666 -0.01096 0.00000 -0.05854 -0.05883 1.91784 A23 1.89309 0.00433 0.00000 0.00345 0.00252 1.89561 A24 1.94321 0.00140 0.00000 -0.01122 -0.01238 1.93084 A25 1.97620 -0.00038 0.00000 0.03323 0.03271 2.00891 A26 1.88504 0.00142 0.00000 0.03486 0.03516 1.92020 A27 1.89236 -0.00212 0.00000 -0.01925 -0.01928 1.87308 A28 1.95793 -0.00063 0.00000 -0.00668 -0.00671 1.95122 A29 1.81276 0.00176 0.00000 0.01203 0.01196 1.82472 D1 -1.18492 0.00607 0.00000 0.03534 0.03427 -1.15065 D2 -1.21351 -0.00206 0.00000 0.16449 0.16556 -1.04795 D3 -0.98657 0.00414 0.00000 -0.10362 -0.10306 -1.08962 D4 1.17988 0.00157 0.00000 -0.15619 -0.15523 1.02464 D5 0.32162 -0.00373 0.00000 0.00195 0.00216 0.32378 D6 -2.63551 -0.00624 0.00000 -0.06560 -0.06554 -2.70105 D7 -2.67143 -0.00567 0.00000 -0.01725 -0.01711 -2.68854 D8 0.65462 -0.00819 0.00000 -0.08480 -0.08481 0.56981 D9 -0.05036 0.00118 0.00000 0.00112 0.00122 -0.04914 D10 3.11426 0.00039 0.00000 0.00156 0.00137 3.11562 D11 2.94215 0.00311 0.00000 0.02000 0.02022 2.96236 D12 -0.17642 0.00233 0.00000 0.02043 0.02036 -0.15606 D13 -0.35335 0.00321 0.00000 0.01178 0.01142 -0.34194 D14 2.60104 0.00472 0.00000 0.09102 0.09055 2.69159 D15 2.60397 0.00573 0.00000 0.07831 0.07844 2.68242 D16 -0.72482 0.00725 0.00000 0.15756 0.15757 -0.56724 D17 0.11560 -0.00002 0.00000 -0.02594 -0.02601 0.08959 D18 -3.13426 0.00222 0.00000 0.08530 0.08405 -3.05021 D19 -2.82705 -0.00224 0.00000 -0.11105 -0.11063 -2.93768 D20 0.20628 0.00001 0.00000 0.00019 -0.00057 0.20571 D21 -1.19029 -0.00052 0.00000 -0.22204 -0.22219 -1.41249 D22 0.80138 0.00000 0.00000 -0.22260 -0.22270 0.57868 D23 1.75461 0.00140 0.00000 -0.13941 -0.13931 1.61530 D24 -2.53690 0.00193 0.00000 -0.13997 -0.13981 -2.67672 D25 0.15311 -0.00228 0.00000 0.02925 0.02964 0.18275 D26 -2.88768 -0.00300 0.00000 0.00554 0.00608 -2.88160 D27 -2.88465 -0.00378 0.00000 -0.07449 -0.07597 -2.96062 D28 0.35774 -0.00450 0.00000 -0.09820 -0.09953 0.25822 D29 0.46842 0.00110 0.00000 0.11233 0.11361 0.58203 D30 -1.67043 0.00242 0.00000 0.15949 0.15949 -1.51094 D31 2.48480 -0.00020 0.00000 0.09808 0.09755 2.58235 D32 -2.78031 0.00326 0.00000 0.22177 0.22254 -2.55777 D33 1.36402 0.00459 0.00000 0.26893 0.26843 1.63244 D34 -0.76394 0.00196 0.00000 0.20752 0.20649 -0.55745 D35 -0.18778 0.00191 0.00000 -0.01580 -0.01613 -0.20391 D36 2.93082 0.00270 0.00000 -0.01622 -0.01625 2.91457 D37 2.85313 0.00264 0.00000 0.00815 0.00762 2.86075 D38 -0.31145 0.00343 0.00000 0.00773 0.00749 -0.30396 Item Value Threshold Converged? Maximum Force 0.008789 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.481277 0.001800 NO RMS Displacement 0.130263 0.001200 NO Predicted change in Energy=-5.737362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.258335 -0.391522 0.033602 2 8 0 1.632396 1.045208 -0.566997 3 8 0 2.825120 -0.135127 1.364405 4 6 0 -2.936876 -0.914969 0.055936 5 6 0 -1.663129 -1.462508 -0.137408 6 6 0 -0.529491 -0.648440 0.049183 7 6 0 -0.694428 0.749133 0.008951 8 6 0 -1.979004 1.297695 -0.104894 9 6 0 -3.099993 0.473950 0.042474 10 1 0 -3.765819 -1.562958 0.334429 11 1 0 -1.558447 -2.469615 -0.532228 12 1 0 -2.106888 2.343779 -0.377877 13 1 0 -4.087553 0.912907 0.167249 14 6 0 0.491041 1.662617 0.084286 15 6 0 0.756338 -1.313378 0.418976 16 1 0 0.756843 1.871893 1.141258 17 1 0 0.388764 2.611777 -0.475757 18 1 0 0.725180 -1.509556 1.518688 19 1 0 0.847111 -2.316376 -0.039888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678306 0.000000 3 O 1.469021 2.558534 0.000000 4 C 5.221562 5.010847 5.959937 0.000000 5 C 4.068677 4.163372 4.915461 1.399862 0.000000 6 C 2.799683 2.814582 3.639604 2.422104 1.408069 7 C 3.165519 2.415261 3.873809 2.792851 2.418917 8 C 4.563735 3.649589 5.224119 2.416457 2.778408 9 C 5.427780 4.805548 6.101265 1.398529 2.418016 10 H 6.144362 6.062658 6.822025 1.088391 2.157319 11 H 4.382517 4.747279 5.316268 2.159382 1.086787 12 H 5.167819 3.962865 5.788370 3.390650 3.839605 13 H 6.479945 5.768399 7.093420 2.162771 3.407821 14 C 2.710237 1.451914 3.212244 4.288982 3.802105 15 C 1.803975 2.702323 2.561634 3.732340 2.487091 16 H 2.933330 2.090008 2.890621 4.752692 4.313870 17 H 3.574149 2.002269 4.107007 4.876527 4.574335 18 H 2.409574 3.420518 2.514479 3.987961 2.906697 19 H 2.387889 3.492100 3.262270 4.036297 2.653282 6 7 8 9 10 6 C 0.000000 7 C 1.407847 0.000000 8 C 2.431515 1.401433 0.000000 9 C 2.804867 2.421485 1.398888 0.000000 10 H 3.375134 3.858127 3.401330 2.162766 0.000000 11 H 2.171052 3.376350 3.814722 3.372123 2.538821 12 H 3.409389 2.165080 1.088653 2.158521 4.303722 13 H 3.887357 3.400761 2.160579 1.087901 2.502273 14 C 2.526599 1.498488 2.504013 3.782882 5.346753 15 C 1.494071 2.554760 3.817622 4.267034 4.529828 16 H 3.033044 2.156130 3.060630 4.246970 5.736170 17 H 3.427501 2.208549 2.733254 4.124353 5.945198 18 H 2.115459 3.065334 4.222474 4.554718 4.644824 19 H 2.164482 3.431629 4.588318 4.834494 4.689017 11 12 13 14 15 11 H 0.000000 12 H 4.846996 0.000000 13 H 4.281016 2.503515 0.000000 14 C 4.653582 2.725218 4.640309 0.000000 15 C 2.756791 4.712519 5.336946 3.006484 0.000000 16 H 5.197096 3.275882 5.033539 1.109791 3.266136 17 H 5.441999 2.511909 4.830842 1.106803 4.042586 18 H 3.216041 5.144489 5.554918 3.489271 1.117508 19 H 2.460201 5.527874 5.901024 3.996823 1.106707 16 17 18 19 16 H 0.000000 17 H 1.815942 0.000000 18 H 3.402595 4.590901 0.000000 19 H 4.352568 4.968577 1.759257 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 16 0 2.185309 -0.361000 -0.315352 2 8 0 1.514989 1.130130 -0.694710 3 8 0 2.858903 -0.254085 0.985749 4 6 0 -2.991734 -0.923374 0.067627 5 6 0 -1.738853 -1.435441 -0.289710 6 6 0 -0.592435 -0.639376 -0.103533 7 6 0 -0.757762 0.752329 0.030103 8 6 0 -2.046423 1.300446 0.084285 9 6 0 -3.153083 0.456686 0.226629 10 1 0 -3.796356 -1.605287 0.336277 11 1 0 -1.668319 -2.389979 -0.804481 12 1 0 -2.194342 2.369868 -0.055797 13 1 0 -4.126485 0.870920 0.480454 14 6 0 0.431431 1.660271 0.113317 15 6 0 0.718102 -1.332354 0.082268 16 1 0 0.782685 1.749375 1.162277 17 1 0 0.285521 2.666419 -0.324163 18 1 0 0.776180 -1.653196 1.151151 19 1 0 0.769570 -2.275594 -0.494316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3497434 0.6958715 0.5768174 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 341.6362416231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002376 -0.003931 -0.007088 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.645735737463E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004392493 0.009004150 0.000595046 2 8 -0.007306367 0.005530750 0.002251290 3 8 0.003079921 0.000453901 -0.000214567 4 6 0.002113240 0.001803536 0.005176304 5 6 -0.001627016 0.002322891 -0.004319960 6 6 0.001735067 -0.002588680 0.001482742 7 6 0.001056305 0.001125417 -0.000464125 8 6 -0.001571550 -0.001820579 -0.006597952 9 6 0.000759981 0.000063281 0.003403953 10 1 -0.002372644 -0.000972243 -0.009605999 11 1 0.000556771 -0.004316615 0.011456819 12 1 0.000094045 0.001694108 0.006671734 13 1 -0.000169549 -0.000117925 -0.002188855 14 6 0.012306587 -0.009155553 -0.001696406 15 6 -0.012186582 -0.002844271 -0.005021516 16 1 0.000971414 0.001498310 -0.000677045 17 1 -0.001513527 -0.001190643 0.000054948 18 1 0.000312473 0.000080586 0.000275657 19 1 -0.000631062 -0.000570422 -0.000582070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012306587 RMS 0.004325693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035571752 RMS 0.008215836 Search for a saddle point. Step number 92 out of a maximum of 97 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 Eigenvalues --- -0.02753 0.00190 0.00949 0.02350 0.02729 Eigenvalues --- 0.02751 0.03255 0.03628 0.04264 0.04850 Eigenvalues --- 0.05246 0.05737 0.07623 0.08005 0.08922 Eigenvalues --- 0.09595 0.10889 0.11010 0.11071 0.13494 Eigenvalues --- 0.13725 0.14599 0.14969 0.16008 0.16914 Eigenvalues --- 0.18130 0.18679 0.20829 0.22149 0.25661 Eigenvalues --- 0.27220 0.27472 0.27817 0.28234 0.28646 Eigenvalues --- 0.29014 0.29133 0.32813 0.35147 0.38445 Eigenvalues --- 0.41674 0.46035 0.50052 0.51821 0.52218 Eigenvalues --- 0.52760 0.68080 0.95288 1.83825 7.80394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D16 D7 D14 D6 1 0.34304 -0.32112 0.28362 -0.26138 0.22557 D15 D2 D28 D27 D5 1 -0.22146 0.21909 0.20486 0.16664 0.16615 RFO step: Lambda0=6.650172345D-03 Lambda=-9.10539685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13597042 RMS(Int)= 0.02477692 Iteration 2 RMS(Cart)= 0.04029145 RMS(Int)= 0.00335056 Iteration 3 RMS(Cart)= 0.00104799 RMS(Int)= 0.00319368 Iteration 4 RMS(Cart)= 0.00002063 RMS(Int)= 0.00319368 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00319368 Iteration 1 RMS(Cart)= 0.00016295 RMS(Int)= 0.00003517 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00003745 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00003820 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17154 -0.00517 0.00000 0.00825 0.00825 3.17978 R2 2.77605 0.00107 0.00000 -0.00148 -0.00148 2.77457 R3 2.74372 0.00231 0.00000 0.00000 0.00000 2.74372 R4 3.78374 -0.00958 0.00000 0.06691 0.06278 3.84652 R5 2.64536 -0.00248 0.00000 0.00731 0.00734 2.65269 R6 2.64284 -0.00372 0.00000 -0.00491 -0.00491 2.63793 R7 2.05676 -0.00007 0.00000 0.00019 0.00019 2.05695 R8 2.66086 0.00208 0.00000 -0.00591 -0.00595 2.65491 R9 2.05373 -0.00011 0.00000 -0.00334 -0.00334 2.05039 R10 2.66045 0.00934 0.00000 0.01460 0.01460 2.67504 R11 2.82338 -0.01060 0.00000 -0.02289 -0.02289 2.80050 R12 2.64832 0.00346 0.00000 -0.00818 -0.00816 2.64017 R13 2.83173 0.01320 0.00000 0.00098 0.00098 2.83271 R14 2.64352 -0.00147 0.00000 0.00451 0.00451 2.64802 R15 2.05726 -0.00006 0.00000 -0.00106 -0.00106 2.05620 R16 2.05583 -0.00014 0.00000 -0.00086 -0.00086 2.05497 R17 2.09720 -0.00013 0.00000 -0.00127 -0.00127 2.09593 R18 2.09155 0.00364 0.00000 0.00565 0.01193 2.10348 R19 2.11178 0.00025 0.00000 -0.00385 -0.00385 2.10793 R20 2.09137 0.00071 0.00000 -0.00081 -0.00081 2.09057 A1 1.89513 0.00100 0.00000 0.00692 0.00692 1.90205 A2 2.09058 0.00727 0.00000 -0.07930 -0.06751 2.02307 A3 2.65755 0.01006 0.00000 -0.11305 -0.11847 2.53908 A4 2.08661 -0.00107 0.00000 0.00574 0.00569 2.09230 A5 2.08918 0.00084 0.00000 -0.00375 -0.00381 2.08537 A6 2.10007 0.00044 0.00000 -0.00446 -0.00455 2.09552 A7 2.08074 0.00373 0.00000 -0.01363 -0.01372 2.06702 A8 2.09472 -0.00165 0.00000 0.01251 0.01252 2.10724 A9 2.10174 -0.00191 0.00000 0.00277 0.00275 2.10449 A10 2.06669 0.00086 0.00000 0.00462 0.00460 2.07129 A11 2.05825 -0.01323 0.00000 0.03380 0.03378 2.09204 A12 2.15281 0.01235 0.00000 -0.03886 -0.03884 2.11397 A13 2.09241 -0.00931 0.00000 -0.00006 -0.00010 2.09231 A14 2.10719 0.03454 0.00000 -0.03927 -0.03935 2.06784 A15 2.08359 -0.02523 0.00000 0.03929 0.03919 2.12278 A16 2.08917 0.00698 0.00000 -0.00399 -0.00395 2.08522 A17 2.09921 -0.00362 0.00000 0.00224 0.00223 2.10144 A18 2.09222 -0.00329 0.00000 0.00131 0.00127 2.09349 A19 2.08560 0.00033 0.00000 0.00158 0.00143 2.08702 A20 2.10075 -0.00023 0.00000 -0.00022 -0.00037 2.10038 A21 2.09661 -0.00007 0.00000 -0.00071 -0.00086 2.09575 A22 1.91784 0.03557 0.00000 -0.02793 -0.02441 1.89343 A23 1.89561 -0.01082 0.00000 0.00134 -0.00048 1.89513 A24 1.93084 0.00194 0.00000 0.02356 0.02408 1.95491 A25 2.00891 -0.01726 0.00000 -0.01862 -0.01068 1.99824 A26 1.92020 -0.00014 0.00000 -0.01974 -0.02476 1.89544 A27 1.87308 0.00064 0.00000 0.01270 0.01264 1.88572 A28 1.95122 -0.00144 0.00000 0.00831 0.00826 1.95948 A29 1.82472 0.00029 0.00000 0.00191 0.00180 1.82652 D1 -1.15065 -0.01285 0.00000 0.03818 0.05387 -1.09678 D2 -1.04795 0.00520 0.00000 0.26037 0.24469 -0.80327 D3 -1.08962 -0.02151 0.00000 -0.22357 -0.23006 -1.31968 D4 1.02464 -0.00414 0.00000 -0.21092 -0.21580 0.80884 D5 0.32378 -0.00367 0.00000 0.02606 0.02608 0.34986 D6 -2.70105 -0.00513 0.00000 0.00983 0.00975 -2.69130 D7 -2.68854 -0.00563 0.00000 0.04808 0.04808 -2.64046 D8 0.56981 -0.00708 0.00000 0.03185 0.03176 0.60157 D9 -0.04914 0.00106 0.00000 -0.02259 -0.02262 -0.07176 D10 3.11562 -0.00006 0.00000 -0.05461 -0.05471 3.06091 D11 2.96236 0.00306 0.00000 -0.04468 -0.04469 2.91767 D12 -0.15606 0.00193 0.00000 -0.07671 -0.07678 -0.23284 D13 -0.34194 0.00310 0.00000 -0.01708 -0.01711 -0.35905 D14 2.69159 0.00371 0.00000 -0.02396 -0.02411 2.66748 D15 2.68242 0.00458 0.00000 -0.00012 -0.00015 2.68227 D16 -0.56724 0.00519 0.00000 -0.00700 -0.00714 -0.57438 D17 0.08959 -0.00026 0.00000 0.00598 0.00613 0.09571 D18 -3.05021 0.00013 0.00000 0.02897 0.02857 -3.02164 D19 -2.93768 0.00083 0.00000 0.00827 0.00836 -2.92932 D20 0.20571 0.00122 0.00000 0.03126 0.03081 0.23652 D21 -1.41249 -0.00001 0.00000 -0.26504 -0.26505 -1.67753 D22 0.57868 -0.00004 0.00000 -0.25109 -0.25100 0.32768 D23 1.61530 -0.00025 0.00000 -0.26908 -0.26917 1.34613 D24 -2.67672 -0.00028 0.00000 -0.25513 -0.25513 -2.93184 D25 0.18275 -0.00253 0.00000 -0.00025 -0.00019 0.18255 D26 -2.88160 -0.00335 0.00000 0.00619 0.00629 -2.87531 D27 -2.96062 -0.00285 0.00000 -0.02300 -0.02345 -2.98407 D28 0.25822 -0.00367 0.00000 -0.01657 -0.01696 0.24125 D29 0.58203 0.00452 0.00000 0.21062 0.21050 0.79253 D30 -1.51094 -0.00612 0.00000 0.21197 0.21191 -1.29903 D31 2.58235 0.00617 0.00000 0.23379 0.23399 2.81634 D32 -2.55777 0.00489 0.00000 0.23353 0.23340 -2.32437 D33 1.63244 -0.00575 0.00000 0.23488 0.23480 1.86725 D34 -0.55745 0.00654 0.00000 0.25670 0.25689 -0.30056 D35 -0.20391 0.00137 0.00000 0.00864 0.00852 -0.19540 D36 2.91457 0.00249 0.00000 0.04059 0.04053 2.95509 D37 2.86075 0.00217 0.00000 0.00228 0.00210 2.86285 D38 -0.30396 0.00329 0.00000 0.03423 0.03412 -0.26984 Item Value Threshold Converged? Maximum Force 0.035200 0.000450 NO RMS Force 0.008259 0.000300 NO Maximum Displacement 0.606421 0.001800 NO RMS Displacement 0.164295 0.001200 NO Predicted change in Energy=-2.950813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.303643 -0.341022 -0.166152 2 8 0 1.531646 1.053451 -0.705452 3 8 0 3.018126 -0.039511 1.080577 4 6 0 -2.960576 -0.918172 -0.012928 5 6 0 -1.683575 -1.478221 -0.174519 6 6 0 -0.562137 -0.671526 0.081245 7 6 0 -0.717024 0.735292 0.054458 8 6 0 -1.987751 1.292650 -0.108442 9 6 0 -3.118063 0.468810 -0.023291 10 1 0 -3.796328 -1.559858 0.260158 11 1 0 -1.563663 -2.478392 -0.577690 12 1 0 -2.098856 2.341269 -0.376768 13 1 0 -4.111075 0.909314 0.025891 14 6 0 0.507703 1.591581 0.172051 15 6 0 0.711245 -1.293811 0.514213 16 1 0 0.903943 1.610208 1.207806 17 1 0 0.372498 2.640438 -0.175287 18 1 0 0.759420 -1.243464 1.627505 19 1 0 0.750323 -2.374528 0.281016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682670 0.000000 3 O 1.468239 2.567896 0.000000 4 C 5.297978 4.954488 6.141064 0.000000 5 C 4.146226 4.126609 5.074558 1.403744 0.000000 6 C 2.895364 2.824601 3.770463 2.412926 1.404918 7 C 3.214272 2.394829 3.950264 2.787832 2.426168 8 C 4.592197 3.577680 5.314811 2.417281 2.788300 9 C 5.483715 4.735710 6.255376 1.395933 2.423129 10 H 6.235137 6.012412 7.030029 1.088493 2.158549 11 H 4.437766 4.697997 5.448924 2.169010 1.085020 12 H 5.159558 3.866142 5.828848 3.391002 3.847319 13 H 6.538258 5.691744 7.268984 2.159829 3.410754 14 C 2.659837 1.451915 3.128595 4.285095 3.787544 15 C 1.976470 2.769527 2.686212 3.728438 2.498704 16 H 2.766625 2.089150 2.684684 4.776756 4.259631 17 H 3.552254 2.035493 3.969719 4.878468 4.603345 18 H 2.533027 3.363754 2.617324 4.078627 3.044770 19 H 2.597673 3.651661 3.351795 3.997267 2.633389 6 7 8 9 10 6 C 0.000000 7 C 1.415572 0.000000 8 C 2.434408 1.397116 0.000000 9 C 2.800723 2.417033 1.401274 0.000000 10 H 3.358739 3.846055 3.397590 2.157749 0.000000 11 H 2.168413 3.382924 3.823716 3.377797 2.555481 12 H 3.412948 2.162077 1.088092 2.160979 4.301846 13 H 3.885496 3.398630 2.161827 1.087445 2.500152 14 C 2.504887 1.499005 2.528898 3.800652 5.335167 15 C 1.481959 2.523606 3.789731 4.249628 4.522558 16 H 2.936807 2.173297 3.192999 4.358316 5.748034 17 H 3.450864 2.206677 2.718782 4.113768 5.933903 18 H 2.112947 2.927428 4.122176 4.548833 4.767030 19 H 2.159323 3.446072 4.593139 4.810570 4.619107 11 12 13 14 15 11 H 0.000000 12 H 4.853445 0.000000 13 H 4.281375 2.502330 0.000000 14 C 4.627888 2.767198 4.671184 0.000000 15 C 2.787596 4.680205 5.324189 2.912729 0.000000 16 H 5.098403 3.473057 5.199863 1.109117 2.991910 17 H 5.487538 2.497536 4.810373 1.113115 4.008551 18 H 3.432877 5.003715 5.560696 3.196746 1.115470 19 H 2.470364 5.548805 5.872129 3.975017 1.106280 16 17 18 19 16 H 0.000000 17 H 1.804648 0.000000 18 H 2.887988 4.299356 0.000000 19 H 4.093978 5.049837 1.758528 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 16 0 2.216744 -0.355478 -0.390820 2 8 0 1.442655 1.096347 -0.743478 3 8 0 3.004471 -0.190617 0.837201 4 6 0 -3.040971 -0.875296 0.002623 5 6 0 -1.785633 -1.433092 -0.286321 6 6 0 -0.636759 -0.671210 -0.015365 7 6 0 -0.766287 0.733077 0.107297 8 6 0 -2.033310 1.320808 0.073273 9 6 0 -3.172564 0.507637 0.139767 10 1 0 -3.872360 -1.530097 0.257274 11 1 0 -1.707054 -2.389052 -0.793503 12 1 0 -2.139218 2.392506 -0.082260 13 1 0 -4.152854 0.954068 0.288986 14 6 0 0.479017 1.556850 0.240085 15 6 0 0.646584 -1.350778 0.280306 16 1 0 0.932062 1.465767 1.248348 17 1 0 0.344696 2.637066 0.007456 18 1 0 0.757032 -1.413502 1.388521 19 1 0 0.652320 -2.402921 -0.061481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224507 0.6757247 0.5665543 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 340.7373740294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005084 -0.003873 0.003809 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576194565642E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 16 -0.034234636 -0.015685717 0.015364759 2 8 -0.002168585 0.001660179 0.005864273 3 8 -0.001256327 -0.001857448 -0.004527877 4 6 0.002559287 -0.000254322 0.005693580 5 6 -0.001808174 0.004205610 -0.001884689 6 6 0.003765130 0.002554843 0.000028364 7 6 0.002426639 -0.002283979 0.001161178 8 6 -0.000410059 -0.000870866 -0.007288173 9 6 0.000878078 0.000876899 0.001238372 10 1 -0.002519453 -0.001495165 -0.010988229 11 1 -0.000588376 -0.004727322 0.011019550 12 1 -0.000326368 0.001837383 0.006626546 13 1 -0.000009267 0.000041562 -0.000329657 14 6 0.004313919 0.000011302 -0.004033985 15 6 0.019454855 0.011116577 -0.010233830 16 1 -0.000735057 0.001617815 0.000567067 17 1 0.000663881 -0.004761506 -0.001056837 18 1 0.003793669 0.001171305 -0.004385342 19 1 0.006200845 0.006842850 -0.002835071 ------------------------------------------------------------------- Cartesian Forces: Max 0.034234636 RMS 0.007247474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107527254 RMS 0.024665608 Search for a saddle point. Step number 93 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 Eigenvalues --- -0.02130 0.00541 0.00981 0.02391 0.02736 Eigenvalues --- 0.02852 0.03282 0.03627 0.04440 0.04932 Eigenvalues --- 0.05189 0.05741 0.07280 0.07887 0.08924 Eigenvalues --- 0.09440 0.10879 0.11013 0.11073 0.13348 Eigenvalues --- 0.13930 0.14631 0.14971 0.15942 0.16852 Eigenvalues --- 0.18273 0.18758 0.20520 0.22161 0.25811 Eigenvalues --- 0.27217 0.27473 0.27809 0.28207 0.28654 Eigenvalues --- 0.29013 0.29131 0.33905 0.35094 0.38468 Eigenvalues --- 0.41517 0.46021 0.50041 0.51798 0.52179 Eigenvalues --- 0.52763 0.68074 0.94096 1.75223 7.75569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D8 D14 D7 D28 1 0.36996 -0.36531 0.28950 -0.28491 -0.25135 D15 D6 D27 D38 D13 1 0.24759 -0.24477 -0.21068 0.19885 0.16712 RFO step: Lambda0=9.324790442D-03 Lambda=-1.42398816D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12851004 RMS(Int)= 0.00643582 Iteration 2 RMS(Cart)= 0.00868334 RMS(Int)= 0.00045451 Iteration 3 RMS(Cart)= 0.00003301 RMS(Int)= 0.00045372 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045372 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17978 0.00173 0.00000 0.00019 0.00019 3.17998 R2 2.77457 -0.00484 0.00000 -0.00030 -0.00030 2.77427 R3 2.74372 -0.05476 0.00000 0.00000 0.00000 2.74372 R4 3.84652 0.01841 0.00000 0.00098 0.00078 3.84730 R5 2.65269 0.00526 0.00000 0.00321 0.00331 2.65600 R6 2.63793 0.01184 0.00000 0.00508 0.00502 2.64295 R7 2.05695 0.00006 0.00000 -0.00252 -0.00252 2.05444 R8 2.65491 -0.00175 0.00000 0.00833 0.00839 2.66330 R9 2.05039 0.00020 0.00000 -0.00064 -0.00064 2.04975 R10 2.67504 -0.02804 0.00000 -0.00629 -0.00623 2.66881 R11 2.80050 0.01217 0.00000 -0.00309 -0.00309 2.79740 R12 2.64017 -0.00658 0.00000 0.00438 0.00436 2.64452 R13 2.83271 -0.03721 0.00000 -0.00831 -0.00831 2.82440 R14 2.64802 0.00380 0.00000 -0.00087 -0.00101 2.64701 R15 2.05620 0.00017 0.00000 0.00005 0.00005 2.05625 R16 2.05497 0.00001 0.00000 0.00024 0.00024 2.05521 R17 2.09593 0.00029 0.00000 0.00490 0.00490 2.10083 R18 2.10348 -0.00661 0.00000 -0.00842 -0.00803 2.09546 R19 2.10793 -0.00416 0.00000 -0.00025 -0.00025 2.10768 R20 2.09057 -0.00587 0.00000 0.00332 0.00332 2.09388 A1 1.90205 0.00318 0.00000 -0.01091 -0.01091 1.89114 A2 2.02307 -0.03952 0.00000 -0.00966 -0.00835 2.01472 A3 2.53908 -0.03761 0.00000 0.00839 0.00716 2.54624 A4 2.09230 0.00236 0.00000 -0.01367 -0.01405 2.07826 A5 2.08537 -0.00113 0.00000 -0.00206 -0.00281 2.08256 A6 2.09552 -0.00077 0.00000 0.00701 0.00616 2.10169 A7 2.06702 -0.00718 0.00000 -0.00330 -0.00418 2.06284 A8 2.10724 0.00251 0.00000 -0.00759 -0.00870 2.09853 A9 2.10449 0.00434 0.00000 0.00325 0.00196 2.10646 A10 2.07129 -0.00112 0.00000 -0.00817 -0.00855 2.06274 A11 2.09204 0.04473 0.00000 0.00700 0.00614 2.09818 A12 2.11397 -0.04271 0.00000 -0.00553 -0.00620 2.10777 A13 2.09231 0.02553 0.00000 0.00075 -0.00016 2.09215 A14 2.06784 -0.10025 0.00000 0.00592 0.00470 2.07254 A15 2.12278 0.07465 0.00000 -0.00481 -0.00597 2.11680 A16 2.08522 -0.01854 0.00000 -0.00840 -0.00842 2.07680 A17 2.10144 0.00910 0.00000 0.00267 0.00254 2.10398 A18 2.09349 0.00950 0.00000 0.00385 0.00369 2.09718 A19 2.08702 0.00065 0.00000 0.00345 0.00261 2.08963 A20 2.10038 -0.00024 0.00000 0.00105 0.00020 2.10058 A21 2.09575 -0.00040 0.00000 -0.00391 -0.00475 2.09100 A22 1.89343 -0.10753 0.00000 0.00218 0.00230 1.89573 A23 1.89513 0.02356 0.00000 0.00316 0.00309 1.89822 A24 1.95491 0.00227 0.00000 0.01094 0.01089 1.96581 A25 1.99824 0.03735 0.00000 -0.00078 -0.00059 1.99764 A26 1.89544 -0.00122 0.00000 -0.02031 -0.02032 1.87512 A27 1.88572 0.00630 0.00000 0.00936 0.00936 1.89508 A28 1.95948 0.00884 0.00000 0.00864 0.00865 1.96813 A29 1.82652 0.00030 0.00000 -0.02207 -0.02207 1.80446 D1 -1.09678 0.03004 0.00000 -0.00204 -0.00166 -1.09845 D2 -0.80327 -0.03240 0.00000 -0.07365 -0.07403 -0.87730 D3 -1.31968 0.05817 0.00000 0.08217 0.08209 -1.23759 D4 0.80884 0.01013 0.00000 0.09869 0.09869 0.90754 D5 0.34986 -0.00481 0.00000 0.06274 0.06289 0.41274 D6 -2.69130 -0.00133 0.00000 0.14889 0.14851 -2.54279 D7 -2.64046 -0.00819 0.00000 0.12768 0.12771 -2.51275 D8 0.60157 -0.00471 0.00000 0.21383 0.21333 0.81490 D9 -0.07176 -0.00008 0.00000 -0.00266 -0.00263 -0.07439 D10 3.06091 0.00092 0.00000 0.07385 0.07398 3.13489 D11 2.91767 0.00330 0.00000 -0.06879 -0.06899 2.84868 D12 -0.23284 0.00429 0.00000 0.00772 0.00761 -0.22523 D13 -0.35905 0.00809 0.00000 -0.06285 -0.06315 -0.42220 D14 2.66748 0.01392 0.00000 -0.12841 -0.12877 2.53871 D15 2.68227 0.00450 0.00000 -0.14951 -0.14981 2.53246 D16 -0.57438 0.01033 0.00000 -0.21506 -0.21544 -0.78982 D17 0.09571 -0.00640 0.00000 0.00211 0.00210 0.09781 D18 -3.02164 -0.00422 0.00000 -0.08372 -0.08391 -3.10555 D19 -2.92932 -0.01833 0.00000 0.06766 0.06726 -2.86206 D20 0.23652 -0.01616 0.00000 -0.01816 -0.01875 0.21776 D21 -1.67753 -0.00739 0.00000 0.18720 0.18727 -1.49026 D22 0.32768 0.00163 0.00000 0.17083 0.17090 0.49858 D23 1.34613 0.00157 0.00000 0.11987 0.11980 1.46593 D24 -2.93184 0.01059 0.00000 0.10350 0.10343 -2.82841 D25 0.18255 0.00190 0.00000 0.05647 0.05645 0.23901 D26 -2.87531 0.00062 0.00000 0.08216 0.08225 -2.79306 D27 -2.98407 -0.00286 0.00000 0.14523 0.14485 -2.83921 D28 0.24125 -0.00414 0.00000 0.17092 0.17065 0.41190 D29 0.79253 -0.03091 0.00000 -0.06123 -0.06118 0.73135 D30 -1.29903 0.00913 0.00000 -0.07335 -0.07343 -1.37246 D31 2.81634 -0.02092 0.00000 -0.05416 -0.05431 2.76203 D32 -2.32437 -0.02792 0.00000 -0.14872 -0.14855 -2.47292 D33 1.86725 0.01211 0.00000 -0.16083 -0.16079 1.70646 D34 -0.30056 -0.01793 0.00000 -0.14165 -0.14167 -0.44224 D35 -0.19540 0.00326 0.00000 -0.05642 -0.05644 -0.25184 D36 2.95509 0.00227 0.00000 -0.13274 -0.13265 2.82245 D37 2.86285 0.00452 0.00000 -0.08204 -0.08219 2.78067 D38 -0.26984 0.00353 0.00000 -0.15837 -0.15839 -0.42823 Item Value Threshold Converged? Maximum Force 0.100247 0.000450 NO RMS Force 0.023958 0.000300 NO Maximum Displacement 0.426714 0.001800 NO RMS Displacement 0.129087 0.001200 NO Predicted change in Energy=-2.485155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.244221 -0.390470 -0.015803 2 8 0 1.601844 1.035868 -0.635994 3 8 0 2.814413 -0.104169 1.306384 4 6 0 -2.935606 -0.924361 0.059162 5 6 0 -1.671212 -1.471574 -0.218844 6 6 0 -0.535563 -0.663239 -0.011049 7 6 0 -0.699021 0.739050 -0.048297 8 6 0 -1.980402 1.288418 -0.169272 9 6 0 -3.094447 0.465020 0.038056 10 1 0 -3.710293 -1.560616 0.479826 11 1 0 -1.588736 -2.418290 -0.741773 12 1 0 -2.113326 2.310223 -0.518916 13 1 0 -4.065039 0.910425 0.243913 14 6 0 0.504844 1.607906 0.123886 15 6 0 0.731254 -1.265644 0.461852 16 1 0 0.816614 1.701180 1.186900 17 1 0 0.391929 2.634201 -0.280535 18 1 0 0.701855 -1.326822 1.575120 19 1 0 0.846171 -2.322595 0.149772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682772 0.000000 3 O 1.468082 2.557897 0.000000 4 C 5.207808 4.991412 5.940622 0.000000 5 C 4.067017 4.144174 4.931222 1.405497 0.000000 6 C 2.793139 2.801077 3.642873 2.415227 1.409355 7 C 3.152703 2.393213 3.858807 2.789407 2.420971 8 C 4.548588 3.621339 5.206448 2.420947 2.777699 9 C 5.407045 4.778636 6.070194 1.398590 2.417021 10 H 6.088606 6.017107 6.736187 1.087161 2.157294 11 H 4.396663 4.703424 5.379388 2.165035 1.084679 12 H 5.151220 3.929399 5.783045 3.387159 3.819358 13 H 6.447211 5.736160 7.034564 2.162450 3.408587 14 C 2.653008 1.451914 3.108635 4.272384 3.786276 15 C 1.811947 2.694467 2.530179 3.704659 2.505514 16 H 2.803490 2.093363 2.695322 4.716398 4.269867 17 H 3.556642 2.035906 3.985651 4.883773 4.595404 18 H 2.405553 3.358766 2.455606 3.961215 2.978373 19 H 2.390621 3.530969 3.183259 4.033002 2.682784 6 7 8 9 10 6 C 0.000000 7 C 1.412275 0.000000 8 C 2.433425 1.399420 0.000000 9 C 2.797011 2.412595 1.400738 0.000000 10 H 3.335438 3.825589 3.395709 2.162782 0.000000 11 H 2.173323 3.352804 3.771053 3.344963 2.594014 12 H 3.404224 2.165716 1.088120 2.162774 4.304786 13 H 3.872805 3.383021 2.158544 1.087571 2.507497 14 C 2.501751 1.494607 2.522788 3.777361 5.285225 15 C 1.480322 2.514903 3.778178 4.220284 4.451367 16 H 2.975558 2.179118 3.135741 4.259617 5.624247 17 H 3.435982 2.199023 2.729737 4.118454 5.916321 18 H 2.118367 2.977543 4.132419 4.470478 4.552074 19 H 2.165297 3.435188 4.596816 4.828224 4.631512 11 12 13 14 15 11 H 0.000000 12 H 4.762740 0.000000 13 H 4.264269 2.520025 0.000000 14 C 4.619816 2.785903 4.624361 0.000000 15 C 2.856512 4.673368 5.271357 2.902202 0.000000 16 H 5.145437 3.444603 5.034387 1.111710 3.055327 17 H 5.446415 2.537338 4.807391 1.108867 3.984353 18 H 3.436001 5.053546 5.431451 3.279866 1.115335 19 H 2.594761 5.537939 5.880583 3.945379 1.108036 16 17 18 19 16 H 0.000000 17 H 1.790043 0.000000 18 H 3.054943 4.385113 0.000000 19 H 4.155391 4.996131 1.744708 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 16 0 2.174808 -0.370801 -0.330232 2 8 0 1.497718 1.116981 -0.729950 3 8 0 2.849336 -0.238187 0.966955 4 6 0 -2.987462 -0.913503 0.091322 5 6 0 -1.753396 -1.424167 -0.346539 6 6 0 -0.598222 -0.644307 -0.137555 7 6 0 -0.752359 0.752830 -0.000554 8 6 0 -2.034639 1.311549 0.043803 9 6 0 -3.135839 0.468958 0.242461 10 1 0 -3.732060 -1.594508 0.495951 11 1 0 -1.720118 -2.304337 -0.979564 12 1 0 -2.186027 2.366713 -0.174638 13 1 0 -4.083530 0.887007 0.574011 14 6 0 0.468531 1.596959 0.174732 15 6 0 0.696703 -1.296230 0.161643 16 1 0 0.863497 1.567476 1.213497 17 1 0 0.332830 2.662902 -0.099015 18 1 0 0.754212 -1.485168 1.259354 19 1 0 0.777937 -2.310149 -0.277803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3851862 0.6987743 0.5839546 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 342.5596787827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003653 0.003012 -0.001514 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522608023404E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002750367 0.005528278 -0.001888186 2 8 -0.005625800 0.005445843 0.005397064 3 8 0.006852527 0.002175697 0.001445626 4 6 0.006556240 0.004886460 0.008126246 5 6 -0.000529585 0.005128815 -0.007432211 6 6 -0.005933217 0.002808222 0.003715100 7 6 -0.000769754 -0.001423686 0.006404596 8 6 -0.000364369 -0.001845876 -0.010759537 9 6 0.000326948 -0.001208105 0.006104131 10 1 -0.005431620 -0.002485838 -0.013331526 11 1 0.001465064 -0.008261960 0.014730855 12 1 0.000174652 0.002941897 0.008903290 13 1 -0.000912747 -0.000165667 -0.003785065 14 6 0.008475804 0.001579031 -0.006270897 15 6 -0.003777941 -0.012159129 -0.009195120 16 1 -0.001046415 -0.000606186 -0.000451733 17 1 0.000696012 -0.002727079 -0.002313927 18 1 -0.001310210 0.000917013 0.001682253 19 1 -0.001595957 -0.000527731 -0.001080959 ------------------------------------------------------------------- Cartesian Forces: Max 0.014730855 RMS 0.005376846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040734845 RMS 0.009546300 Search for a saddle point. Step number 94 out of a maximum of 97 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 Eigenvalues --- -0.00298 0.00242 0.00939 0.02366 0.02719 Eigenvalues --- 0.02961 0.03257 0.03682 0.04416 0.04968 Eigenvalues --- 0.05180 0.05743 0.07340 0.07973 0.08883 Eigenvalues --- 0.09464 0.10748 0.10948 0.11023 0.13408 Eigenvalues --- 0.13972 0.14611 0.14918 0.15989 0.16780 Eigenvalues --- 0.18189 0.18771 0.20809 0.22124 0.25730 Eigenvalues --- 0.27223 0.27472 0.27813 0.28229 0.28656 Eigenvalues --- 0.28998 0.29109 0.33468 0.35040 0.38395 Eigenvalues --- 0.41422 0.46005 0.49975 0.51668 0.51924 Eigenvalues --- 0.52617 0.68074 0.94580 1.78386 7.82087 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D24 D23 D16 D7 1 0.29486 -0.26915 -0.25752 -0.23096 0.22595 D2 D22 D21 D6 D31 1 0.22210 -0.21914 -0.20751 0.18751 0.18633 RFO step: Lambda0=1.670053890D-02 Lambda=-1.52845551D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15726128 RMS(Int)= 0.05999075 Iteration 2 RMS(Cart)= 0.09722006 RMS(Int)= 0.00900699 Iteration 3 RMS(Cart)= 0.01038291 RMS(Int)= 0.00241965 Iteration 4 RMS(Cart)= 0.00018801 RMS(Int)= 0.00241287 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00241287 Iteration 1 RMS(Cart)= 0.00011029 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00002609 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002664 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17998 -0.00303 0.00000 -0.01098 -0.01098 3.16900 R2 2.77427 0.00439 0.00000 0.00405 0.00405 2.77832 R3 2.74372 0.00596 0.00000 0.00000 0.00000 2.74372 R4 3.84730 -0.01037 0.00000 0.04524 0.04358 3.89089 R5 2.65600 -0.00332 0.00000 0.01567 0.01575 2.67176 R6 2.64295 -0.00508 0.00000 -0.00579 -0.00599 2.63696 R7 2.05444 0.00017 0.00000 -0.00298 -0.00298 2.05146 R8 2.66330 0.00032 0.00000 -0.01652 -0.01659 2.64671 R9 2.04975 0.00022 0.00000 0.00140 0.00140 2.05115 R10 2.66881 0.01344 0.00000 0.01983 0.02002 2.68883 R11 2.79740 -0.00368 0.00000 -0.01332 -0.01332 2.78409 R12 2.64452 0.00346 0.00000 -0.02128 -0.02107 2.62345 R13 2.82440 0.01590 0.00000 -0.00418 -0.00418 2.82022 R14 2.64701 -0.00101 0.00000 0.01546 0.01525 2.66226 R15 2.05625 -0.00012 0.00000 -0.00147 -0.00147 2.05478 R16 2.05521 0.00003 0.00000 -0.00004 -0.00004 2.05517 R17 2.10083 -0.00078 0.00000 0.00369 0.00369 2.10452 R18 2.09546 0.00324 0.00000 0.00148 0.00543 2.10089 R19 2.10768 0.00166 0.00000 0.00961 0.00961 2.11729 R20 2.09388 0.00064 0.00000 -0.01421 -0.01421 2.07968 A1 1.89114 -0.00023 0.00000 -0.00575 -0.00575 1.88539 A2 2.01472 0.01180 0.00000 0.00069 0.01188 2.02660 A3 2.54624 0.01166 0.00000 -0.05633 -0.06323 2.48301 A4 2.07826 -0.00026 0.00000 -0.00878 -0.00902 2.06924 A5 2.08256 0.00088 0.00000 -0.01088 -0.01133 2.07123 A6 2.10169 0.00019 0.00000 0.00909 0.00845 2.11014 A7 2.06284 0.00492 0.00000 0.01267 0.01261 2.07545 A8 2.09853 -0.00205 0.00000 -0.02574 -0.02597 2.07257 A9 2.10646 -0.00245 0.00000 0.00581 0.00535 2.11181 A10 2.06274 0.00010 0.00000 -0.01565 -0.01541 2.04734 A11 2.09818 -0.02038 0.00000 0.06048 0.05954 2.15772 A12 2.10777 0.02049 0.00000 -0.03506 -0.03604 2.07173 A13 2.09215 -0.01038 0.00000 0.02292 0.02179 2.11394 A14 2.07254 0.04073 0.00000 -0.07116 -0.07359 1.99895 A15 2.11680 -0.03023 0.00000 0.05484 0.05200 2.16881 A16 2.07680 0.00785 0.00000 -0.01657 -0.01592 2.06088 A17 2.10398 -0.00393 0.00000 0.01196 0.01167 2.11565 A18 2.09718 -0.00380 0.00000 0.00300 0.00247 2.09965 A19 2.08963 -0.00023 0.00000 0.01056 0.01018 2.09981 A20 2.10058 -0.00015 0.00000 0.00208 0.00175 2.10232 A21 2.09100 0.00054 0.00000 -0.01572 -0.01614 2.07486 A22 1.89573 0.03272 0.00000 -0.08901 -0.08645 1.80929 A23 1.89822 -0.00926 0.00000 -0.00055 -0.00191 1.89631 A24 1.96581 0.00157 0.00000 0.01377 0.01223 1.97804 A25 1.99764 -0.01331 0.00000 0.05280 0.05641 2.05406 A26 1.87512 -0.00080 0.00000 -0.00768 -0.01011 1.86501 A27 1.89508 -0.00241 0.00000 -0.00461 -0.00470 1.89038 A28 1.96813 -0.00315 0.00000 0.05008 0.05001 2.01813 A29 1.80446 0.00178 0.00000 -0.00913 -0.00930 1.79516 D1 -1.09845 -0.02025 0.00000 0.03860 0.04826 -1.05019 D2 -0.87730 0.00478 0.00000 0.23372 0.22407 -0.65323 D3 -1.23759 -0.02631 0.00000 -0.19981 -0.20284 -1.44043 D4 0.90754 -0.00978 0.00000 -0.23870 -0.23936 0.66818 D5 0.41274 -0.00353 0.00000 0.00069 0.00132 0.41406 D6 -2.54279 -0.00582 0.00000 0.04356 0.04337 -2.49942 D7 -2.51275 -0.00769 0.00000 0.05397 0.05405 -2.45870 D8 0.81490 -0.00998 0.00000 0.09684 0.09611 0.91101 D9 -0.07439 0.00136 0.00000 -0.01415 -0.01420 -0.08859 D10 3.13489 -0.00148 0.00000 0.03905 0.03875 -3.10955 D11 2.84868 0.00565 0.00000 -0.07059 -0.07072 2.77796 D12 -0.22523 0.00281 0.00000 -0.01739 -0.01777 -0.24300 D13 -0.42220 0.00325 0.00000 0.02354 0.02250 -0.39970 D14 2.53871 0.00671 0.00000 0.08000 0.08003 2.61874 D15 2.53246 0.00560 0.00000 -0.02302 -0.02397 2.50849 D16 -0.78982 0.00906 0.00000 0.03343 0.03356 -0.75626 D17 0.09781 -0.00045 0.00000 -0.03101 -0.03116 0.06665 D18 -3.10555 0.00064 0.00000 0.09081 0.08688 -3.01867 D19 -2.86206 0.00050 0.00000 -0.09810 -0.09600 -2.95806 D20 0.21776 0.00159 0.00000 0.02372 0.02203 0.23980 D21 -1.49026 -0.00030 0.00000 -0.46394 -0.46417 -1.95443 D22 0.49858 -0.00134 0.00000 -0.45011 -0.45021 0.04837 D23 1.46593 0.00097 0.00000 -0.40364 -0.40354 1.06239 D24 -2.82841 -0.00007 0.00000 -0.38981 -0.38958 3.06519 D25 0.23901 -0.00239 0.00000 0.01010 0.01136 0.25037 D26 -2.79306 -0.00341 0.00000 0.02684 0.02845 -2.76461 D27 -2.83921 -0.00609 0.00000 -0.11030 -0.11395 -2.95317 D28 0.41190 -0.00712 0.00000 -0.09356 -0.09686 0.31504 D29 0.73135 0.00487 0.00000 0.21687 0.21909 0.95044 D30 -1.37246 -0.00683 0.00000 0.26957 0.27040 -1.10206 D31 2.76203 0.00355 0.00000 0.22682 0.22586 2.98789 D32 -2.47292 0.00676 0.00000 0.33922 0.34005 -2.13287 D33 1.70646 -0.00494 0.00000 0.39192 0.39136 2.09782 D34 -0.44224 0.00543 0.00000 0.34917 0.34682 -0.09541 D35 -0.25184 0.00083 0.00000 0.01401 0.01304 -0.23880 D36 2.82245 0.00363 0.00000 -0.03820 -0.03841 2.78404 D37 2.78067 0.00185 0.00000 -0.00208 -0.00329 2.77738 D38 -0.42823 0.00464 0.00000 -0.05429 -0.05473 -0.48297 Item Value Threshold Converged? Maximum Force 0.040735 0.000450 NO RMS Force 0.009576 0.000300 NO Maximum Displacement 0.989621 0.001800 NO RMS Displacement 0.248485 0.001200 NO Predicted change in Energy= 2.334345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.209871 -0.390085 -0.382068 2 8 0 1.386960 1.024035 -0.749877 3 8 0 3.035050 -0.139671 0.808704 4 6 0 -2.969008 -0.937298 -0.070609 5 6 0 -1.668955 -1.472816 -0.218949 6 6 0 -0.566033 -0.673342 0.106657 7 6 0 -0.753100 0.737009 0.084880 8 6 0 -2.000125 1.291542 -0.169501 9 6 0 -3.127020 0.448808 -0.101296 10 1 0 -3.756726 -1.579934 0.310196 11 1 0 -1.545086 -2.396116 -0.776004 12 1 0 -2.100090 2.313349 -0.527598 13 1 0 -4.108810 0.894934 0.039499 14 6 0 0.495808 1.530775 0.278285 15 6 0 0.710935 -1.210030 0.608509 16 1 0 0.971159 1.369947 1.272481 17 1 0 0.438609 2.630036 0.122327 18 1 0 0.832394 -0.889796 1.675298 19 1 0 0.773667 -2.306838 0.673457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676961 0.000000 3 O 1.470225 2.549428 0.000000 4 C 5.217014 4.825214 6.120303 0.000000 5 C 4.030411 3.981805 4.996099 1.413832 0.000000 6 C 2.832796 2.725605 3.707489 2.423919 1.400576 7 C 3.204306 2.314964 3.955068 2.781677 2.411313 8 C 4.538406 3.446846 5.325246 2.432332 2.784564 9 C 5.409712 4.596472 6.256637 1.395421 2.415043 10 H 6.123337 5.861904 6.960681 1.085584 2.156445 11 H 4.275401 4.504998 5.346072 2.157148 1.085421 12 H 5.089745 3.724414 5.845739 3.395668 3.823112 13 H 6.461789 5.553672 7.259257 2.160635 3.409681 14 C 2.657777 1.451914 3.085366 4.268262 3.735639 15 C 1.974933 2.700605 2.566565 3.752008 2.533303 16 H 2.714710 2.093437 2.598785 4.759431 4.156425 17 H 3.537360 2.058968 3.857965 4.937100 4.625116 18 H 2.525848 3.138752 2.483015 4.183433 3.191369 19 H 2.617395 3.673788 3.135085 4.054244 2.731005 6 7 8 9 10 6 C 0.000000 7 C 1.422870 0.000000 8 C 2.448194 1.388269 0.000000 9 C 2.803768 2.398587 1.408809 0.000000 10 H 3.323230 3.800101 3.400166 2.163712 0.000000 11 H 2.169236 3.344374 3.764802 3.324356 2.595638 12 H 3.417006 2.162027 1.087343 2.170905 4.313235 13 H 3.874953 3.359730 2.155813 1.087549 2.514401 14 C 2.452569 1.492394 2.547043 3.799949 5.268925 15 C 1.473275 2.491696 3.770015 4.240928 4.492863 16 H 2.810185 2.187253 3.303632 4.419369 5.655147 17 H 3.452805 2.237214 2.797170 4.185866 5.946426 18 H 2.112602 2.773034 4.023020 4.541487 4.837336 19 H 2.187320 3.455784 4.620914 4.838304 4.602696 11 12 13 14 15 11 H 0.000000 12 H 4.748557 0.000000 13 H 4.250734 2.523580 0.000000 14 C 4.549423 2.828526 4.654441 0.000000 15 C 2.900570 4.648312 5.290046 2.768996 0.000000 16 H 4.971017 3.682779 5.248996 1.113665 2.676726 17 H 5.477614 2.639638 4.867901 1.111742 3.880290 18 H 3.732332 4.869533 5.502417 2.814977 1.120421 19 H 2.735969 5.571996 5.872974 3.867898 1.100518 16 17 18 19 16 H 0.000000 17 H 1.787257 0.000000 18 H 2.299555 3.867299 0.000000 19 H 3.730494 4.978829 1.736417 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 16 0 2.160219 -0.347399 -0.490969 2 8 0 1.329883 1.093183 -0.708831 3 8 0 3.026790 -0.199287 0.687454 4 6 0 -3.006660 -0.916847 -0.047873 5 6 0 -1.714303 -1.438404 -0.286016 6 6 0 -0.598128 -0.669916 0.067814 7 6 0 -0.781086 0.737276 0.172191 8 6 0 -2.034266 1.311930 0.009084 9 6 0 -3.160970 0.466931 0.044571 10 1 0 -3.782942 -1.589142 0.304121 11 1 0 -1.612816 -2.311157 -0.923308 12 1 0 -2.143075 2.360481 -0.257407 13 1 0 -4.135816 0.899921 0.256601 14 6 0 0.476410 1.511232 0.388837 15 6 0 0.693567 -1.247802 0.477829 16 1 0 0.985203 1.266417 1.348756 17 1 0 0.417570 2.619787 0.328723 18 1 0 0.852801 -1.019298 1.563081 19 1 0 0.754808 -2.346191 0.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4748365 0.6891747 0.5824458 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 342.7653473200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.004093 -0.005920 -0.003896 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392756657743E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.034892108 -0.012940837 0.032755906 2 8 0.008360884 0.007574356 -0.001824758 3 8 0.008699544 0.000826254 -0.006785613 4 6 0.009738116 0.010468727 0.012158692 5 6 -0.000148172 0.002586308 -0.010323913 6 6 -0.008660059 -0.001165646 0.001199041 7 6 0.001859218 0.000859451 0.005129311 8 6 -0.001122671 -0.004222692 -0.010964885 9 6 -0.001721528 -0.001991501 0.010133916 10 1 -0.005679664 -0.002959376 -0.015307673 11 1 0.001154050 -0.009867884 0.015710126 12 1 -0.000869812 0.002912534 0.009208248 13 1 -0.001245496 -0.000403619 -0.005286856 14 6 0.006529044 0.004627872 -0.003163716 15 6 0.015526318 0.004077637 -0.015756869 16 1 -0.002637886 0.002340346 0.000357621 17 1 -0.001739104 -0.006117645 -0.004335545 18 1 0.003979984 -0.000883702 -0.005347462 19 1 0.002869343 0.004279418 -0.007555570 ------------------------------------------------------------------- Cartesian Forces: Max 0.034892108 RMS 0.009420886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055938173 RMS 0.016295132 Search for a saddle point. Step number 95 out of a maximum of 97 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 Eigenvalues --- -0.00435 0.00950 0.01395 0.02372 0.02710 Eigenvalues --- 0.02949 0.03269 0.03545 0.04354 0.04904 Eigenvalues --- 0.05303 0.05787 0.06947 0.08013 0.08832 Eigenvalues --- 0.09424 0.10605 0.10881 0.10991 0.13169 Eigenvalues --- 0.13951 0.14717 0.14890 0.15910 0.16776 Eigenvalues --- 0.18304 0.18831 0.20314 0.22115 0.25922 Eigenvalues --- 0.27218 0.27474 0.27801 0.28154 0.28657 Eigenvalues --- 0.29017 0.29115 0.34745 0.35204 0.38583 Eigenvalues --- 0.41488 0.45989 0.49923 0.51658 0.51945 Eigenvalues --- 0.52671 0.68064 0.93051 1.69519 7.74538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D14 D21 D28 D22 1 0.35052 0.31877 -0.28956 -0.26794 -0.26082 D27 D8 D33 D19 D15 1 -0.24854 -0.22610 0.20290 -0.19551 0.19365 RFO step: Lambda0=1.911666842D-02 Lambda=-3.04356275D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18006483 RMS(Int)= 0.04679135 Iteration 2 RMS(Cart)= 0.06335022 RMS(Int)= 0.00419055 Iteration 3 RMS(Cart)= 0.00429217 RMS(Int)= 0.00133502 Iteration 4 RMS(Cart)= 0.00002902 RMS(Int)= 0.00133485 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133485 Iteration 1 RMS(Cart)= 0.00012016 RMS(Int)= 0.00002661 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00002838 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00002899 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16900 0.00306 0.00000 0.03158 0.03158 3.20058 R2 2.77832 -0.00047 0.00000 -0.00120 -0.00120 2.77713 R3 2.74372 -0.04660 0.00000 0.00000 0.00000 2.74372 R4 3.89089 0.01268 0.00000 -0.01315 -0.01256 3.87833 R5 2.67176 0.00189 0.00000 -0.00833 -0.00878 2.66297 R6 2.63696 0.00210 0.00000 0.00137 0.00094 2.63790 R7 2.05146 0.00050 0.00000 0.00345 0.00345 2.05491 R8 2.64671 -0.00253 0.00000 0.01457 0.01436 2.66106 R9 2.05115 0.00046 0.00000 -0.00350 -0.00350 2.04765 R10 2.68883 -0.00653 0.00000 -0.00926 -0.00883 2.68001 R11 2.78409 0.00691 0.00000 0.01366 0.01366 2.79774 R12 2.62345 -0.00154 0.00000 0.01764 0.01824 2.64168 R13 2.82022 -0.01288 0.00000 0.01355 0.01355 2.83377 R14 2.66226 0.00279 0.00000 -0.00912 -0.00906 2.65321 R15 2.05478 -0.00022 0.00000 -0.00031 -0.00031 2.05447 R16 2.05517 0.00027 0.00000 -0.00038 -0.00038 2.05479 R17 2.10452 -0.00114 0.00000 -0.00657 -0.00657 2.09795 R18 2.10089 -0.00252 0.00000 -0.00822 -0.00836 2.09253 R19 2.11729 -0.00491 0.00000 -0.01388 -0.01388 2.10341 R20 2.07968 -0.00455 0.00000 0.01329 0.01329 2.09297 A1 1.88539 0.00652 0.00000 0.00493 0.00493 1.89032 A2 2.02660 -0.04385 0.00000 -0.06253 -0.06038 1.96622 A3 2.48301 -0.04193 0.00000 -0.02279 -0.02522 2.45779 A4 2.06924 0.00373 0.00000 0.00686 0.00509 2.07433 A5 2.07123 0.00001 0.00000 0.01077 0.01127 2.08250 A6 2.11014 -0.00171 0.00000 -0.00597 -0.00567 2.10447 A7 2.07545 -0.00429 0.00000 -0.03442 -0.03478 2.04067 A8 2.07257 0.00205 0.00000 0.03040 0.03044 2.10301 A9 2.11181 0.00174 0.00000 0.00371 0.00394 2.11575 A10 2.04734 0.00088 0.00000 0.01183 0.01005 2.05739 A11 2.15772 0.01572 0.00000 -0.04969 -0.05159 2.10613 A12 2.07173 -0.01513 0.00000 0.02505 0.02218 2.09391 A13 2.11394 0.00882 0.00000 -0.02607 -0.02853 2.08541 A14 1.99895 -0.04614 0.00000 0.05593 0.05116 2.05011 A15 2.16881 0.03700 0.00000 -0.02157 -0.02589 2.14292 A16 2.06088 -0.00808 0.00000 0.00398 0.00424 2.06511 A17 2.11565 0.00381 0.00000 -0.00609 -0.00610 2.10955 A18 2.09965 0.00469 0.00000 0.00260 0.00238 2.10203 A19 2.09981 -0.00013 0.00000 -0.01362 -0.01553 2.08429 A20 2.10232 -0.00083 0.00000 0.00251 0.00181 2.10414 A21 2.07486 0.00122 0.00000 0.02023 0.01949 2.09435 A22 1.80929 -0.05594 0.00000 0.05466 0.05491 1.86420 A23 1.89631 -0.00135 0.00000 0.03154 0.03168 1.92799 A24 1.97804 -0.00001 0.00000 -0.02344 -0.02518 1.95286 A25 2.05406 0.01992 0.00000 -0.05115 -0.05197 2.00209 A26 1.86501 -0.00058 0.00000 0.00280 0.00173 1.86674 A27 1.89038 0.00869 0.00000 0.01046 0.01045 1.90083 A28 2.01813 0.00151 0.00000 -0.05393 -0.05394 1.96419 A29 1.79516 0.00165 0.00000 0.01174 0.01172 1.80688 D1 -1.05019 0.00681 0.00000 -0.01627 -0.01672 -1.06691 D2 -0.65323 -0.03535 0.00000 -0.10944 -0.10899 -0.76223 D3 -1.44043 0.02867 0.00000 0.06620 0.06594 -1.37450 D4 0.66818 -0.00209 0.00000 0.08367 0.08492 0.75310 D5 0.41406 -0.00247 0.00000 0.08689 0.08716 0.50122 D6 -2.49942 -0.00030 0.00000 0.08789 0.08868 -2.41074 D7 -2.45870 -0.01041 0.00000 0.04081 0.04019 -2.41851 D8 0.91101 -0.00825 0.00000 0.04181 0.04171 0.95272 D9 -0.08859 -0.00139 0.00000 0.00294 0.00208 -0.08651 D10 -3.10955 -0.00405 0.00000 -0.08700 -0.08780 3.08584 D11 2.77796 0.00704 0.00000 0.05281 0.05238 2.83034 D12 -0.24300 0.00438 0.00000 -0.03713 -0.03749 -0.28049 D13 -0.39970 0.00782 0.00000 -0.10489 -0.10511 -0.50481 D14 2.61874 0.02067 0.00000 -0.22564 -0.22391 2.39483 D15 2.50849 0.00562 0.00000 -0.10248 -0.10312 2.40537 D16 -0.75626 0.01847 0.00000 -0.22323 -0.22192 -0.97818 D17 0.06665 -0.00908 0.00000 0.03400 0.03369 0.10034 D18 -3.01867 -0.00414 0.00000 -0.12163 -0.12424 3.14027 D19 -2.95806 -0.02347 0.00000 0.15403 0.15701 -2.80106 D20 0.23980 -0.01853 0.00000 -0.00160 -0.00092 0.23888 D21 -1.95443 -0.00916 0.00000 0.44751 0.44695 -1.50748 D22 0.04837 -0.00029 0.00000 0.43778 0.43724 0.48562 D23 1.06239 0.00496 0.00000 0.32420 0.32474 1.38713 D24 3.06519 0.01383 0.00000 0.31447 0.31503 -2.90296 D25 0.25037 0.00567 0.00000 0.06253 0.06447 0.31484 D26 -2.76461 0.00158 0.00000 0.05793 0.05948 -2.70512 D27 -2.95317 -0.00263 0.00000 0.23639 0.23373 -2.71944 D28 0.31504 -0.00673 0.00000 0.23180 0.22874 0.54378 D29 0.95044 -0.04308 0.00000 -0.12278 -0.12112 0.82931 D30 -1.10206 -0.00713 0.00000 -0.18242 -0.18047 -1.28253 D31 2.98789 -0.02435 0.00000 -0.11766 -0.11769 2.87021 D32 -2.13287 -0.03681 0.00000 -0.28395 -0.28468 -2.41755 D33 2.09782 -0.00085 0.00000 -0.34359 -0.34402 1.75379 D34 -0.09541 -0.01807 0.00000 -0.27883 -0.28124 -0.37666 D35 -0.23880 0.00054 0.00000 -0.08275 -0.08434 -0.32314 D36 2.78404 0.00302 0.00000 0.00462 0.00383 2.78787 D37 2.77738 0.00454 0.00000 -0.07886 -0.08001 2.69737 D38 -0.48297 0.00702 0.00000 0.00851 0.00816 -0.47481 Item Value Threshold Converged? Maximum Force 0.047868 0.000450 NO RMS Force 0.015441 0.000300 NO Maximum Displacement 0.869264 0.001800 NO RMS Displacement 0.230247 0.001200 NO Predicted change in Energy=-5.369360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.277789 -0.362262 -0.025548 2 8 0 1.575247 1.028178 -0.690110 3 8 0 2.874851 -0.004293 1.268698 4 6 0 -2.923121 -0.924999 0.096662 5 6 0 -1.679231 -1.472444 -0.275959 6 6 0 -0.539894 -0.674669 -0.055918 7 6 0 -0.699346 0.734032 -0.093599 8 6 0 -1.980432 1.278244 -0.223316 9 6 0 -3.084012 0.461361 0.070070 10 1 0 -3.656857 -1.557657 0.590457 11 1 0 -1.632607 -2.359230 -0.896890 12 1 0 -2.125546 2.267948 -0.649213 13 1 0 -4.046608 0.910731 0.302027 14 6 0 0.519630 1.574567 0.143668 15 6 0 0.698811 -1.264179 0.500836 16 1 0 0.825423 1.568287 1.210891 17 1 0 0.415985 2.635421 -0.156334 18 1 0 0.634674 -1.255416 1.612029 19 1 0 0.804745 -2.339109 0.255939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.693674 0.000000 3 O 1.469592 2.567469 0.000000 4 C 5.232692 4.966811 5.986471 0.000000 5 C 4.117428 4.125076 5.028031 1.409186 0.000000 6 C 2.835111 2.788496 3.723506 2.401190 1.408173 7 C 3.173298 2.369835 3.895620 2.780963 2.421150 8 C 4.567583 3.594896 5.238776 2.417711 2.767630 9 C 5.425533 4.754771 6.096031 1.395918 2.415108 10 H 6.085101 5.975057 6.748049 1.087410 2.160774 11 H 4.476417 4.669862 5.527448 2.170159 1.083568 12 H 5.166849 3.903149 5.817683 3.374516 3.785372 13 H 6.459552 5.709937 7.048284 2.162013 3.408528 14 C 2.621272 1.451914 3.050501 4.254711 3.780919 15 C 1.893067 2.727891 2.629082 3.660162 2.510352 16 H 2.713885 2.113707 2.583893 4.637840 4.210707 17 H 3.531221 2.052324 3.878766 4.887762 4.612894 18 H 2.485801 3.376288 2.588740 3.881162 2.994287 19 H 2.481333 3.581522 3.280607 3.990246 2.684057 6 7 8 9 10 6 C 0.000000 7 C 1.418198 0.000000 8 C 2.432497 1.397918 0.000000 9 C 2.789082 2.405779 1.404017 0.000000 10 H 3.303472 3.803505 3.393371 2.162265 0.000000 11 H 2.176925 3.329343 3.715629 3.316221 2.636723 12 H 3.394892 2.166945 1.087180 2.167898 4.303133 13 H 3.865056 3.375190 2.163362 1.087349 2.515559 14 C 2.494292 1.499565 2.544168 3.772384 5.239608 15 C 1.480502 2.510188 3.763862 4.180048 4.366464 16 H 2.915433 2.173153 3.164474 4.220242 5.499755 17 H 3.446808 2.205261 2.754855 4.126472 5.893016 18 H 2.121066 2.940524 4.077585 4.376482 4.421787 19 H 2.162329 3.439282 4.590440 4.795791 4.541857 11 12 13 14 15 11 H 0.000000 12 H 4.659947 0.000000 13 H 4.237622 2.537198 0.000000 14 C 4.603221 2.847173 4.616956 0.000000 15 C 2.930578 4.666425 5.223864 2.866732 0.000000 16 H 5.090191 3.557771 4.999510 1.110186 2.922853 17 H 5.449008 2.614832 4.806182 1.107318 3.964686 18 H 3.557196 5.014591 5.321908 3.190317 1.113077 19 H 2.696314 5.534517 5.839453 3.925654 1.107552 16 17 18 19 16 H 0.000000 17 H 1.782054 0.000000 18 H 2.858425 4.279432 0.000000 19 H 4.022450 5.006700 1.744217 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 16 0 2.196226 -0.379575 -0.325705 2 8 0 1.475266 1.088982 -0.763986 3 8 0 2.897251 -0.186653 0.951418 4 6 0 -2.991299 -0.889310 0.133441 5 6 0 -1.791266 -1.403298 -0.397163 6 6 0 -0.621691 -0.651635 -0.173451 7 6 0 -0.753319 0.753268 -0.031305 8 6 0 -2.028597 1.324718 0.004553 9 6 0 -3.124001 0.492103 0.284026 10 1 0 -3.698864 -1.567585 0.604349 11 1 0 -1.810878 -2.209761 -1.120594 12 1 0 -2.184351 2.360037 -0.288390 13 1 0 -4.056383 0.922156 0.641860 14 6 0 0.497869 1.544342 0.208330 15 6 0 0.642751 -1.318725 0.211339 16 1 0 0.883510 1.406442 1.240210 17 1 0 0.394528 2.634695 0.045218 18 1 0 0.663269 -1.442443 1.317329 19 1 0 0.706751 -2.357761 -0.166785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4030340 0.6903518 0.5821459 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 342.1538306906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.002678 0.004949 0.006887 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.385228827053E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.016847425 -0.006683859 0.003783333 2 8 -0.000874266 0.002897716 0.011648835 3 8 0.000589014 -0.000727467 -0.002626805 4 6 0.006346671 0.003662703 0.006734777 5 6 -0.002277640 0.005781228 -0.007292818 6 6 -0.002348645 0.008027722 0.008033481 7 6 0.000724941 -0.004496521 0.010373117 8 6 -0.000924302 -0.001266983 -0.010220971 9 6 0.000903747 0.000583147 0.002545945 10 1 -0.006645676 -0.002971508 -0.014094444 11 1 0.002480300 -0.011466894 0.016394186 12 1 0.000422769 0.004420219 0.010334670 13 1 -0.000446056 -0.000106256 -0.002775493 14 6 0.000167652 0.001953077 -0.011123201 15 6 0.014065120 -0.002490433 -0.014717167 16 1 0.000488567 -0.000093497 -0.000252583 17 1 0.001052519 -0.002655114 -0.003684928 18 1 0.001241244 0.002643866 -0.001352654 19 1 0.001881467 0.002988854 -0.001707281 ------------------------------------------------------------------- Cartesian Forces: Max 0.016847425 RMS 0.006559041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041419779 RMS 0.010452073 Search for a saddle point. Step number 96 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 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 Eigenvalues --- 0.00137 0.00916 0.01423 0.02371 0.02717 Eigenvalues --- 0.02877 0.03334 0.03684 0.04425 0.04986 Eigenvalues --- 0.05178 0.05814 0.07107 0.08000 0.08861 Eigenvalues --- 0.09480 0.10741 0.10881 0.11011 0.13333 Eigenvalues --- 0.14034 0.14625 0.14872 0.15974 0.16647 Eigenvalues --- 0.18185 0.18863 0.20759 0.22130 0.25769 Eigenvalues --- 0.27218 0.27472 0.27811 0.28197 0.28657 Eigenvalues --- 0.28987 0.29079 0.34092 0.34945 0.38393 Eigenvalues --- 0.41261 0.45941 0.49806 0.51351 0.51685 Eigenvalues --- 0.52457 0.68064 0.93824 1.72802 7.82450 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D28 D8 D27 D6 1 0.40427 -0.35112 -0.30766 -0.26208 -0.25817 D15 D14 D26 D37 D18 1 0.24898 0.23449 -0.18213 0.17515 0.16757 RFO step: Lambda0=2.795156641D-02 Lambda=-8.55977539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13087287 RMS(Int)= 0.03854085 Iteration 2 RMS(Cart)= 0.05255731 RMS(Int)= 0.00342649 Iteration 3 RMS(Cart)= 0.00184958 RMS(Int)= 0.00313375 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00313375 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00313375 Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20058 -0.00021 0.00000 -0.00443 -0.00443 3.19615 R2 2.77713 -0.00225 0.00000 0.00626 0.00626 2.78339 R3 2.74372 -0.02619 0.00000 0.00000 0.00000 2.74372 R4 3.87833 0.00591 0.00000 0.03031 0.02985 3.90818 R5 2.66297 0.00170 0.00000 -0.00542 -0.00572 2.65726 R6 2.63790 0.00545 0.00000 0.01866 0.01732 2.65522 R7 2.05491 -0.00019 0.00000 -0.00530 -0.00530 2.04961 R8 2.66106 0.00104 0.00000 0.03685 0.03866 2.69972 R9 2.04765 0.00010 0.00000 -0.00141 -0.00141 2.04624 R10 2.68001 -0.01014 0.00000 -0.01060 -0.00926 2.67074 R11 2.79774 0.00644 0.00000 0.01812 0.01812 2.81586 R12 2.64168 -0.00209 0.00000 0.00873 0.00827 2.64995 R13 2.83377 -0.01587 0.00000 -0.00628 -0.00628 2.82748 R14 2.65321 0.00142 0.00000 -0.01463 -0.01573 2.63748 R15 2.05447 -0.00008 0.00000 -0.00500 -0.00500 2.04947 R16 2.05479 -0.00024 0.00000 -0.00345 -0.00345 2.05134 R17 2.09795 -0.00011 0.00000 0.00779 0.00779 2.10574 R18 2.09253 -0.00200 0.00000 0.01111 0.01168 2.10421 R19 2.10341 -0.00140 0.00000 0.00967 0.00967 2.11308 R20 2.09297 -0.00234 0.00000 -0.01312 -0.01312 2.07985 A1 1.89032 0.00152 0.00000 -0.03226 -0.03226 1.85806 A2 1.96622 -0.01460 0.00000 -0.01290 -0.01210 1.95413 A3 2.45779 -0.01191 0.00000 -0.03656 -0.03693 2.42086 A4 2.07433 0.00189 0.00000 0.00191 0.00339 2.07772 A5 2.08250 -0.00049 0.00000 0.00502 0.00421 2.08671 A6 2.10447 -0.00073 0.00000 -0.00362 -0.00427 2.10019 A7 2.04067 -0.00116 0.00000 0.00375 -0.00129 2.03938 A8 2.10301 0.00029 0.00000 -0.02043 -0.03550 2.06751 A9 2.11575 0.00060 0.00000 -0.04005 -0.05340 2.06235 A10 2.05739 -0.00147 0.00000 -0.02380 -0.02212 2.03527 A11 2.10613 0.01594 0.00000 -0.03137 -0.03745 2.06868 A12 2.09391 -0.01293 0.00000 0.01851 0.00988 2.10378 A13 2.08541 0.01190 0.00000 0.03077 0.02784 2.11325 A14 2.05011 -0.03784 0.00000 -0.05465 -0.06078 1.98933 A15 2.14292 0.02620 0.00000 0.00583 -0.00249 2.14043 A16 2.06511 -0.00732 0.00000 -0.03301 -0.03568 2.02944 A17 2.10955 0.00330 0.00000 -0.00150 -0.00501 2.10454 A18 2.10203 0.00404 0.00000 0.01907 0.01608 2.11811 A19 2.08429 0.00074 0.00000 0.00330 0.00359 2.08788 A20 2.10414 -0.00043 0.00000 -0.00387 -0.00457 2.09956 A21 2.09435 -0.00032 0.00000 0.00194 0.00122 2.09557 A22 1.86420 -0.04142 0.00000 0.00207 0.00178 1.86598 A23 1.92799 0.00663 0.00000 0.00645 0.00524 1.93323 A24 1.95286 -0.00064 0.00000 -0.07941 -0.07964 1.87322 A25 2.00209 0.01428 0.00000 0.01200 0.01236 2.01445 A26 1.86674 0.00179 0.00000 0.04799 0.04773 1.91447 A27 1.90083 0.00083 0.00000 -0.05808 -0.05802 1.84281 A28 1.96419 0.00236 0.00000 0.00646 0.00651 1.97070 A29 1.80688 0.00197 0.00000 0.03891 0.03902 1.84590 D1 -1.06691 0.01075 0.00000 0.10521 0.10637 -0.96054 D2 -0.76223 -0.01485 0.00000 0.14886 0.14771 -0.61452 D3 -1.37450 0.02895 0.00000 -0.05118 -0.05130 -1.42580 D4 0.75310 0.00608 0.00000 -0.14286 -0.14333 0.60977 D5 0.50122 -0.00716 0.00000 -0.01457 -0.01280 0.48842 D6 -2.41074 -0.00595 0.00000 0.26047 0.26063 -2.15011 D7 -2.41851 -0.01045 0.00000 -0.03068 -0.02959 -2.44809 D8 0.95272 -0.00924 0.00000 0.24436 0.24385 1.19657 D9 -0.08651 0.00084 0.00000 0.04500 0.04445 -0.04206 D10 3.08584 0.00133 0.00000 -0.00639 -0.00628 3.07956 D11 2.83034 0.00421 0.00000 0.06246 0.06248 2.89282 D12 -0.28049 0.00470 0.00000 0.01107 0.01176 -0.26874 D13 -0.50481 0.00882 0.00000 0.04260 0.03954 -0.46527 D14 2.39483 0.01408 0.00000 -0.12401 -0.12329 2.27155 D15 2.40537 0.00756 0.00000 -0.23177 -0.23057 2.17479 D16 -0.97818 0.01282 0.00000 -0.39838 -0.39340 -1.37158 D17 0.10034 -0.00381 0.00000 -0.09409 -0.09275 0.00760 D18 3.14027 0.00051 0.00000 -0.28634 -0.28426 2.85602 D19 -2.80106 -0.01317 0.00000 0.07844 0.08046 -2.72059 D20 0.23888 -0.00884 0.00000 -0.11381 -0.11105 0.12783 D21 -1.50748 -0.00560 0.00000 0.26125 0.26033 -1.24715 D22 0.48562 -0.00137 0.00000 0.27698 0.27596 0.76158 D23 1.38713 0.00145 0.00000 0.08516 0.08618 1.47330 D24 -2.90296 0.00569 0.00000 0.10089 0.10181 -2.80115 D25 0.31484 -0.00306 0.00000 0.11567 0.11634 0.43118 D26 -2.70512 -0.00349 0.00000 0.25845 0.25650 -2.44863 D27 -2.71944 -0.00369 0.00000 0.32215 0.32796 -2.39148 D28 0.54378 -0.00412 0.00000 0.46493 0.46812 1.01190 D29 0.82931 -0.01698 0.00000 0.06344 0.06157 0.89089 D30 -1.28253 0.00217 0.00000 0.10132 0.09847 -1.18405 D31 2.87021 -0.01061 0.00000 0.09103 0.08879 2.95899 D32 -2.41755 -0.01357 0.00000 -0.13424 -0.13147 -2.54902 D33 1.75379 0.00558 0.00000 -0.09636 -0.09457 1.65922 D34 -0.37666 -0.00720 0.00000 -0.10666 -0.10426 -0.48091 D35 -0.32314 0.00582 0.00000 -0.09034 -0.08982 -0.41296 D36 2.78787 0.00534 0.00000 -0.03935 -0.03931 2.74856 D37 2.69737 0.00620 0.00000 -0.23395 -0.23271 2.46466 D38 -0.47481 0.00572 0.00000 -0.18296 -0.18221 -0.65701 Item Value Threshold Converged? Maximum Force 0.037840 0.000450 NO RMS Force 0.010048 0.000300 NO Maximum Displacement 0.638342 0.001800 NO RMS Displacement 0.172442 0.001200 NO Predicted change in Energy= 2.338017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.287326 -0.362171 0.091481 2 8 0 1.632544 1.029860 -0.611440 3 8 0 2.608853 -0.013788 1.486005 4 6 0 -2.853022 -0.900220 0.253767 5 6 0 -1.666255 -1.479915 -0.228752 6 6 0 -0.493432 -0.664523 -0.204029 7 6 0 -0.692563 0.733120 -0.269985 8 6 0 -1.982525 1.277770 -0.345990 9 6 0 -3.015968 0.492711 0.167470 10 1 0 -3.534662 -1.495439 0.851643 11 1 0 -1.738934 -2.247793 -0.988743 12 1 0 -2.185262 2.128774 -0.987009 13 1 0 -3.946605 0.955626 0.480493 14 6 0 0.499965 1.537385 0.142045 15 6 0 0.750159 -1.224627 0.396078 16 1 0 0.647906 1.375724 1.234593 17 1 0 0.437227 2.628579 -0.070665 18 1 0 0.561497 -1.262574 1.497590 19 1 0 0.943252 -2.263989 0.089839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691327 0.000000 3 O 1.472905 2.538041 0.000000 4 C 5.170978 4.959244 5.668885 0.000000 5 C 4.121007 4.162631 4.833887 1.406160 0.000000 6 C 2.812713 2.748943 3.592192 2.415119 1.428632 7 C 3.195318 2.368706 3.813230 2.758568 2.418118 8 C 4.594825 3.633270 5.109313 2.420974 2.778236 9 C 5.372292 4.743827 5.799456 1.405082 2.422802 10 H 5.979773 5.934456 6.351416 1.084608 2.158342 11 H 4.575284 4.717227 5.478906 2.144988 1.082823 12 H 5.231825 3.990528 5.804301 3.340694 3.723837 13 H 6.383558 5.685484 6.702600 2.165985 3.410994 14 C 2.608741 1.451915 2.942750 4.146918 3.732841 15 C 1.788712 2.622291 2.471602 3.620554 2.508912 16 H 2.648524 2.120606 2.416457 4.289340 3.956184 17 H 3.520475 2.068121 3.757830 4.835641 4.618370 18 H 2.401323 3.293995 2.398181 3.652032 2.826724 19 H 2.328830 3.437493 3.128404 4.037132 2.743319 6 7 8 9 10 6 C 0.000000 7 C 1.413297 0.000000 8 C 2.451541 1.402292 0.000000 9 C 2.800070 2.376421 1.395695 0.000000 10 H 3.324748 3.781805 3.396195 2.165612 0.000000 11 H 2.161896 3.239961 3.591944 3.236975 2.679122 12 H 3.358252 2.165670 1.084535 2.167856 4.282107 13 H 3.875288 3.346866 2.155101 1.085522 2.512999 14 C 2.440288 1.496240 2.543293 3.667939 5.097035 15 C 1.490089 2.521480 3.778918 4.145507 4.317473 16 H 2.744976 2.115077 3.070343 3.916942 5.087642 17 H 3.424680 2.215608 2.784904 4.067333 5.799489 18 H 2.089509 2.946146 4.040319 4.201011 4.153311 19 H 2.169957 3.433370 4.614561 4.825023 4.606813 11 12 13 14 15 11 H 0.000000 12 H 4.399268 0.000000 13 H 4.158648 2.575300 0.000000 14 C 4.540807 2.972365 4.497219 0.000000 15 C 3.026579 4.666362 5.178825 2.784932 0.000000 16 H 4.875459 3.678239 4.674899 1.114307 2.734116 17 H 5.418261 2.822577 4.724461 1.113501 3.893967 18 H 3.527675 5.021868 5.126195 3.111440 1.118196 19 H 2.890973 5.499416 5.867643 3.827490 1.100609 16 17 18 19 16 H 0.000000 17 H 1.821464 0.000000 18 H 2.652781 4.197134 0.000000 19 H 3.826905 4.921285 1.769274 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 16 0 2.214968 -0.358785 -0.281090 2 8 0 1.515546 1.121710 -0.704800 3 8 0 2.665309 -0.223298 1.114720 4 6 0 -2.895557 -0.925904 0.266561 5 6 0 -1.764108 -1.423992 -0.403527 6 6 0 -0.584448 -0.619120 -0.363879 7 6 0 -0.772454 0.772137 -0.201190 8 6 0 -2.057580 1.319314 -0.076812 9 6 0 -3.049423 0.463828 0.405220 10 1 0 -3.527220 -1.605657 0.828087 11 1 0 -1.914139 -2.069062 -1.260196 12 1 0 -2.307537 2.256575 -0.561869 13 1 0 -3.942494 0.872478 0.867592 14 6 0 0.461722 1.507834 0.216297 15 6 0 0.701713 -1.260452 0.029630 16 1 0 0.705959 1.184097 1.254191 17 1 0 0.392705 2.618468 0.176146 18 1 0 0.612998 -1.463933 1.125571 19 1 0 0.854218 -2.241566 -0.445235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630900 0.7117037 0.6049005 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 344.5685740081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.010162 0.005305 -0.004117 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462282244001E-02 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003899605 0.013253166 -0.000357338 2 8 -0.000109301 0.009898515 0.007789342 3 8 0.012799634 0.003195478 0.002898081 4 6 0.011307230 0.003221842 0.009989400 5 6 -0.004526029 0.018213074 -0.023914348 6 6 -0.014962341 0.008733610 0.019243287 7 6 0.011877550 -0.014804600 0.016625007 8 6 -0.006076632 -0.008297941 -0.016101882 9 6 -0.001491926 -0.000186301 0.000087556 10 1 -0.008700308 -0.004103777 -0.012150526 11 1 0.005704945 -0.021826773 0.019114538 12 1 0.001434500 0.012113473 0.014265195 13 1 -0.002178214 -0.000391188 -0.002833999 14 6 0.002217419 0.009338493 -0.016858616 15 6 -0.013327035 -0.019482707 -0.018166839 16 1 0.003563209 0.005981309 0.000856328 17 1 0.003002220 -0.006746332 -0.002054373 18 1 0.000837518 -0.001148532 0.001881962 19 1 -0.005272044 -0.006960809 -0.000312775 ------------------------------------------------------------------- Cartesian Forces: Max 0.023914348 RMS 0.010514609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096257725 RMS 0.020855355 Search for a saddle point. Step number 97 out of a maximum of 97 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 Eigenvalues --- -0.00150 0.01027 0.01444 0.02333 0.02721 Eigenvalues --- 0.02876 0.03273 0.03646 0.04360 0.05150 Eigenvalues --- 0.05337 0.05923 0.06881 0.07888 0.08611 Eigenvalues --- 0.09434 0.10205 0.10675 0.10917 0.13414 Eigenvalues --- 0.13978 0.14563 0.14932 0.15931 0.16400 Eigenvalues --- 0.17859 0.18991 0.20829 0.22059 0.25665 Eigenvalues --- 0.27214 0.27468 0.27800 0.28205 0.28647 Eigenvalues --- 0.28976 0.29059 0.34051 0.34876 0.38307 Eigenvalues --- 0.40988 0.45905 0.49481 0.51018 0.51531 Eigenvalues --- 0.52324 0.68019 0.92767 1.70268 7.71122 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D28 D22 D23 D27 1 0.33618 0.32458 0.31285 0.29776 0.29466 D24 D26 D25 D37 D18 1 0.27443 0.24694 0.21702 -0.20790 -0.18881 RFO step: Lambda0=1.351756154D-02 Lambda=-3.83161277D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18661227 RMS(Int)= 0.04886956 Iteration 2 RMS(Cart)= 0.06355209 RMS(Int)= 0.00742707 Iteration 3 RMS(Cart)= 0.00805198 RMS(Int)= 0.00196692 Iteration 4 RMS(Cart)= 0.00011506 RMS(Int)= 0.00196441 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00196441 Iteration 1 RMS(Cart)= 0.00006811 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001650 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19615 -0.00602 0.00000 0.00790 0.00790 3.20404 R2 2.78339 0.00629 0.00000 0.00321 0.00321 2.78659 R3 2.74372 0.01920 0.00000 0.00000 0.00000 2.74372 R4 3.90818 -0.02132 0.00000 -0.06860 -0.06909 3.83909 R5 2.65726 -0.00748 0.00000 -0.01894 -0.01641 2.64085 R6 2.65522 -0.00846 0.00000 0.01068 0.01215 2.66737 R7 2.04961 0.00102 0.00000 0.00496 0.00496 2.05457 R8 2.69972 0.00225 0.00000 0.02030 0.02113 2.72086 R9 2.04624 0.00168 0.00000 0.00524 0.00524 2.05148 R10 2.67074 0.02727 0.00000 -0.02274 -0.02428 2.64646 R11 2.81586 -0.01114 0.00000 0.01083 0.01083 2.82669 R12 2.64995 0.01456 0.00000 0.03875 0.03662 2.68657 R13 2.82748 0.03687 0.00000 0.01219 0.01219 2.83968 R14 2.63748 -0.00197 0.00000 -0.01764 -0.01880 2.61868 R15 2.04947 0.00081 0.00000 0.00212 0.00212 2.05160 R16 2.05134 0.00088 0.00000 0.00196 0.00196 2.05330 R17 2.10574 0.00044 0.00000 -0.00710 -0.00710 2.09864 R18 2.10421 0.00606 0.00000 -0.01444 -0.01408 2.09013 R19 2.11308 0.00175 0.00000 -0.01760 -0.01760 2.09549 R20 2.07985 0.00574 0.00000 0.02023 0.02023 2.10008 A1 1.85806 0.00507 0.00000 0.05368 0.05368 1.91173 A2 1.95413 0.02275 0.00000 -0.02100 -0.02083 1.93329 A3 2.42086 0.01310 0.00000 -0.01360 -0.01386 2.40699 A4 2.07772 -0.00255 0.00000 -0.00204 -0.00641 2.07130 A5 2.08671 0.00205 0.00000 0.02900 0.02442 2.11112 A6 2.10019 0.00185 0.00000 0.00489 0.00021 2.10041 A7 2.03938 0.00975 0.00000 -0.01393 -0.01293 2.02645 A8 2.06751 -0.00348 0.00000 0.02094 0.01964 2.08715 A9 2.06235 -0.00039 0.00000 0.01440 0.01339 2.07574 A10 2.03527 0.00263 0.00000 0.03451 0.03030 2.06557 A11 2.06868 -0.04535 0.00000 -0.07404 -0.07377 1.99491 A12 2.10378 0.04539 0.00000 0.06943 0.07036 2.17414 A13 2.11325 -0.02834 0.00000 -0.07275 -0.07885 2.03440 A14 1.98933 0.09626 0.00000 0.09907 0.10186 2.09118 A15 2.14043 -0.06614 0.00000 -0.01887 -0.01604 2.12439 A16 2.02944 0.01871 0.00000 0.00222 -0.00558 2.02386 A17 2.10454 -0.00635 0.00000 0.00181 0.00574 2.11028 A18 2.11811 -0.01072 0.00000 0.00276 0.00604 2.12415 A19 2.08788 -0.00202 0.00000 -0.02899 -0.03312 2.05476 A20 2.09956 0.00051 0.00000 0.00381 0.00490 2.10446 A21 2.09557 0.00142 0.00000 0.02409 0.02538 2.12095 A22 1.86598 0.06546 0.00000 -0.01169 -0.01222 1.85376 A23 1.93323 -0.01694 0.00000 0.01847 0.01822 1.95145 A24 1.87322 0.01392 0.00000 0.04223 0.04202 1.91524 A25 2.01445 -0.02255 0.00000 -0.00550 -0.00612 2.00833 A26 1.91447 -0.00931 0.00000 -0.00212 -0.00232 1.91216 A27 1.84281 0.00266 0.00000 0.04836 0.04868 1.89149 A28 1.97070 -0.00974 0.00000 -0.07278 -0.07246 1.89824 A29 1.84590 -0.00091 0.00000 -0.01841 -0.01768 1.82822 D1 -0.96054 -0.04126 0.00000 0.02381 0.02360 -0.93694 D2 -0.61452 0.00974 0.00000 0.03795 0.03816 -0.57636 D3 -1.42580 -0.05932 0.00000 -0.05177 -0.05153 -1.47734 D4 0.60977 -0.01393 0.00000 0.00169 0.00167 0.61143 D5 0.48842 0.00419 0.00000 0.01340 0.01382 0.50223 D6 -2.15011 -0.00775 0.00000 -0.03430 -0.03298 -2.18309 D7 -2.44809 -0.00336 0.00000 -0.16092 -0.16286 -2.61095 D8 1.19657 -0.01530 0.00000 -0.20862 -0.20965 0.98691 D9 -0.04206 -0.00101 0.00000 0.05615 0.05451 0.01245 D10 3.07956 -0.00561 0.00000 -0.00680 -0.00778 3.07179 D11 2.89282 0.00661 0.00000 0.23475 0.23299 3.12581 D12 -0.26874 0.00202 0.00000 0.17180 0.17070 -0.09804 D13 -0.46527 -0.00348 0.00000 0.03664 0.03953 -0.42573 D14 2.27155 0.01435 0.00000 0.12981 0.12995 2.40150 D15 2.17479 0.00749 0.00000 0.08616 0.08792 2.26272 D16 -1.37158 0.02532 0.00000 0.17933 0.17835 -1.19323 D17 0.00760 0.00169 0.00000 -0.16600 -0.16252 -0.15493 D18 2.85602 -0.00217 0.00000 -0.14086 -0.13857 2.71744 D19 -2.72059 0.00600 0.00000 -0.22577 -0.22663 -2.94723 D20 0.12783 0.00214 0.00000 -0.20063 -0.20268 -0.07485 D21 -1.24715 -0.00342 0.00000 0.38477 0.38632 -0.86083 D22 0.76158 -0.00785 0.00000 0.35479 0.35571 1.11729 D23 1.47330 0.00382 0.00000 0.47158 0.47066 1.94396 D24 -2.80115 -0.00062 0.00000 0.44160 0.44004 -2.36111 D25 0.43118 0.00152 0.00000 0.24782 0.24540 0.67658 D26 -2.44863 -0.00374 0.00000 0.21941 0.21756 -2.23106 D27 -2.39148 -0.02238 0.00000 0.20178 0.20120 -2.19028 D28 1.01190 -0.02764 0.00000 0.17336 0.17336 1.18526 D29 0.89089 0.01026 0.00000 0.05575 0.05610 0.94699 D30 -1.18405 -0.01147 0.00000 0.01835 0.01881 -1.16524 D31 2.95899 0.00518 0.00000 -0.00744 -0.00678 2.95221 D32 -2.54902 0.01410 0.00000 0.07159 0.07096 -2.47806 D33 1.65922 -0.00763 0.00000 0.03419 0.03367 1.69289 D34 -0.48091 0.00902 0.00000 0.00840 0.00808 -0.47284 D35 -0.41296 -0.00635 0.00000 -0.19376 -0.19462 -0.60758 D36 2.74856 -0.00175 0.00000 -0.13073 -0.13147 2.61709 D37 2.46466 -0.00029 0.00000 -0.16526 -0.16662 2.29804 D38 -0.65701 0.00431 0.00000 -0.10223 -0.10346 -0.76048 Item Value Threshold Converged? Maximum Force 0.096258 0.000450 NO RMS Force 0.020854 0.000300 NO Maximum Displacement 1.132326 0.001800 NO RMS Displacement 0.230474 0.001200 NO Predicted change in Energy=-1.559700D-02 Optimization stopped. -- Number of steps exceeded, NStep= 97 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6955 -DE/DX = -0.006 ! ! R2 R(1,3) 1.4746 -DE/DX = 0.0063 ! ! R3 R(2,14) 1.4519 -DE/DX = 0.0192 ! ! R4 R(2,17) 2.0316 -DE/DX = -0.0213 ! ! R5 R(4,5) 1.3975 -DE/DX = -0.0075 ! ! R6 R(4,9) 1.4115 -DE/DX = -0.0085 ! ! R7 R(4,10) 1.0872 -DE/DX = 0.001 ! ! R8 R(5,6) 1.4398 -DE/DX = 0.0022 ! ! R9 R(5,11) 1.0856 -DE/DX = 0.0017 ! ! R10 R(6,7) 1.4004 -DE/DX = 0.0273 ! ! R11 R(6,15) 1.4958 -DE/DX = -0.0111 ! ! R12 R(7,8) 1.4217 -DE/DX = 0.0146 ! ! R13 R(7,14) 1.5027 -DE/DX = 0.0369 ! ! R14 R(8,9) 1.3857 -DE/DX = -0.002 ! ! R15 R(8,12) 1.0857 -DE/DX = 0.0008 ! ! R16 R(9,13) 1.0866 -DE/DX = 0.0009 ! ! R17 R(14,16) 1.1106 -DE/DX = 0.0004 ! ! R18 R(14,17) 1.1061 -DE/DX = 0.0061 ! ! R19 R(15,18) 1.1089 -DE/DX = 0.0018 ! ! R20 R(15,19) 1.1113 -DE/DX = 0.0057 ! ! A1 A(2,1,3) 109.5342 -DE/DX = 0.0051 ! ! A2 A(1,2,14) 110.7694 -DE/DX = 0.0227 ! ! A3 A(1,2,17) 137.9105 -DE/DX = 0.0131 ! ! A4 A(5,4,9) 118.677 -DE/DX = -0.0025 ! ! A5 A(5,4,10) 120.9585 -DE/DX = 0.002 ! ! A6 A(9,4,10) 120.3444 -DE/DX = 0.0018 ! ! A7 A(4,5,6) 116.107 -DE/DX = 0.0097 ! ! A8 A(4,5,11) 119.585 -DE/DX = -0.0035 ! ! A9 A(6,5,11) 118.9311 -DE/DX = -0.0004 ! ! A10 A(5,6,7) 118.3482 -DE/DX = 0.0026 ! ! A11 A(5,6,15) 114.3001 -DE/DX = -0.0454 ! ! A12 A(7,6,15) 124.5691 -DE/DX = 0.0454 ! ! A13 A(6,7,8) 116.5624 -DE/DX = -0.0283 ! ! A14 A(6,7,14) 119.8161 -DE/DX = 0.0963 ! ! A15 A(8,7,14) 121.7188 -DE/DX = -0.0661 ! ! A16 A(7,8,9) 115.9585 -DE/DX = 0.0187 ! ! A17 A(7,8,12) 120.9102 -DE/DX = -0.0064 ! ! A18 A(9,8,12) 121.7049 -DE/DX = -0.0107 ! ! A19 A(4,9,8) 117.7289 -DE/DX = -0.002 ! ! A20 A(4,9,13) 120.5766 -DE/DX = 0.0005 ! ! A21 A(8,9,13) 121.5212 -DE/DX = 0.0014 ! ! A22 A(2,14,7) 106.2125 -DE/DX = 0.0655 ! ! A23 A(2,14,16) 111.8099 -DE/DX = -0.0169 ! ! A24 A(7,14,16) 109.735 -DE/DX = 0.0139 ! ! A25 A(7,14,17) 115.0688 -DE/DX = -0.0225 ! ! A26 A(16,14,17) 109.5585 -DE/DX = -0.0093 ! ! A27 A(6,15,18) 108.3745 -DE/DX = 0.0027 ! ! A28 A(6,15,19) 108.7614 -DE/DX = -0.0097 ! ! A29 A(18,15,19) 104.7496 -DE/DX = -0.0009 ! ! D1 D(3,1,2,14) -53.6826 -DE/DX = -0.0413 ! ! D2 D(3,1,2,17) -33.0229 -DE/DX = 0.0097 ! ! D3 D(1,2,14,7) -84.6451 -DE/DX = -0.0593 ! ! D4 D(1,2,14,16) 35.0326 -DE/DX = -0.0139 ! ! D5 D(9,4,5,6) 28.7759 -DE/DX = 0.0042 ! ! D6 D(9,4,5,11) -125.0819 -DE/DX = -0.0077 ! ! D7 D(10,4,5,6) -149.5962 -DE/DX = -0.0034 ! ! D8 D(10,4,5,11) 56.546 -DE/DX = -0.0153 ! ! D9 D(5,4,9,8) 0.7132 -DE/DX = -0.001 ! ! D10 D(5,4,9,13) 176.0004 -DE/DX = -0.0056 ! ! D11 D(10,4,9,8) 179.0957 -DE/DX = 0.0066 ! ! D12 D(10,4,9,13) -5.6172 -DE/DX = 0.002 ! ! D13 D(4,5,6,7) -24.3928 -DE/DX = -0.0035 ! ! D14 D(4,5,6,15) 137.5959 -DE/DX = 0.0143 ! ! D15 D(11,5,6,7) 129.6441 -DE/DX = 0.0075 ! ! D16 D(11,5,6,15) -68.3673 -DE/DX = 0.0253 ! ! D17 D(5,6,7,8) -8.8768 -DE/DX = 0.0017 ! ! D18 D(5,6,7,14) 155.6981 -DE/DX = -0.0022 ! ! D19 D(15,6,7,8) -168.8636 -DE/DX = 0.006 ! ! D20 D(15,6,7,14) -4.2888 -DE/DX = 0.0021 ! ! D21 D(5,6,15,18) -49.3219 -DE/DX = -0.0034 ! ! D22 D(5,6,15,19) 64.016 -DE/DX = -0.0079 ! ! D23 D(7,6,15,18) 111.3806 -DE/DX = 0.0038 ! ! D24 D(7,6,15,19) -135.2815 -DE/DX = -0.0006 ! ! D25 D(6,7,8,9) 38.765 -DE/DX = 0.0015 ! ! D26 D(6,7,8,12) -127.8304 -DE/DX = -0.0037 ! ! D27 D(14,7,8,9) -125.4939 -DE/DX = -0.0224 ! ! D28 D(14,7,8,12) 67.9106 -DE/DX = -0.0276 ! ! D29 D(6,7,14,2) 54.2585 -DE/DX = 0.0103 ! ! D30 D(6,7,14,16) -66.7635 -DE/DX = -0.0115 ! ! D31 D(6,7,14,17) 169.1494 -DE/DX = 0.0052 ! ! D32 D(8,7,14,2) -141.9824 -DE/DX = 0.0141 ! ! D33 D(8,7,14,16) 96.9956 -DE/DX = -0.0076 ! ! D34 D(8,7,14,17) -27.0916 -DE/DX = 0.009 ! ! D35 D(7,8,9,4) -34.8118 -DE/DX = -0.0063 ! ! D36 D(7,8,9,13) 149.9482 -DE/DX = -0.0018 ! ! D37 D(12,8,9,4) 131.6679 -DE/DX = -0.0003 ! ! D38 D(12,8,9,13) -43.5721 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.287326 -0.362171 0.091481 2 8 0 1.632544 1.029860 -0.611440 3 8 0 2.608853 -0.013788 1.486005 4 6 0 -2.853022 -0.900220 0.253767 5 6 0 -1.666255 -1.479915 -0.228752 6 6 0 -0.493432 -0.664523 -0.204029 7 6 0 -0.692563 0.733120 -0.269985 8 6 0 -1.982525 1.277770 -0.345990 9 6 0 -3.015968 0.492711 0.167470 10 1 0 -3.534662 -1.495439 0.851643 11 1 0 -1.738934 -2.247793 -0.988743 12 1 0 -2.185262 2.128774 -0.987009 13 1 0 -3.946605 0.955626 0.480493 14 6 0 0.499965 1.537385 0.142045 15 6 0 0.750159 -1.224627 0.396078 16 1 0 0.647906 1.375724 1.234593 17 1 0 0.437227 2.628579 -0.070665 18 1 0 0.561497 -1.262574 1.497590 19 1 0 0.943252 -2.263989 0.089839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691327 0.000000 3 O 1.472905 2.538041 0.000000 4 C 5.170978 4.959244 5.668885 0.000000 5 C 4.121007 4.162631 4.833887 1.406160 0.000000 6 C 2.812713 2.748943 3.592192 2.415119 1.428632 7 C 3.195318 2.368706 3.813230 2.758568 2.418118 8 C 4.594825 3.633270 5.109313 2.420974 2.778236 9 C 5.372292 4.743827 5.799456 1.405082 2.422802 10 H 5.979773 5.934456 6.351416 1.084608 2.158342 11 H 4.575284 4.717227 5.478906 2.144988 1.082823 12 H 5.231825 3.990528 5.804301 3.340694 3.723837 13 H 6.383558 5.685484 6.702600 2.165985 3.410994 14 C 2.608741 1.451915 2.942750 4.146918 3.732841 15 C 1.788712 2.622291 2.471602 3.620554 2.508912 16 H 2.648524 2.120606 2.416457 4.289340 3.956184 17 H 3.520475 2.068121 3.757830 4.835641 4.618370 18 H 2.401323 3.293995 2.398181 3.652032 2.826724 19 H 2.328830 3.437493 3.128404 4.037132 2.743319 6 7 8 9 10 6 C 0.000000 7 C 1.413297 0.000000 8 C 2.451541 1.402292 0.000000 9 C 2.800070 2.376421 1.395695 0.000000 10 H 3.324748 3.781805 3.396195 2.165612 0.000000 11 H 2.161896 3.239961 3.591944 3.236975 2.679122 12 H 3.358252 2.165670 1.084535 2.167856 4.282107 13 H 3.875288 3.346866 2.155101 1.085522 2.512999 14 C 2.440288 1.496240 2.543293 3.667939 5.097035 15 C 1.490089 2.521480 3.778918 4.145507 4.317473 16 H 2.744976 2.115077 3.070343 3.916942 5.087642 17 H 3.424680 2.215608 2.784904 4.067333 5.799489 18 H 2.089509 2.946146 4.040319 4.201011 4.153311 19 H 2.169957 3.433370 4.614561 4.825023 4.606813 11 12 13 14 15 11 H 0.000000 12 H 4.399268 0.000000 13 H 4.158648 2.575300 0.000000 14 C 4.540807 2.972365 4.497219 0.000000 15 C 3.026579 4.666362 5.178825 2.784932 0.000000 16 H 4.875459 3.678239 4.674899 1.114307 2.734116 17 H 5.418261 2.822577 4.724461 1.113501 3.893967 18 H 3.527675 5.021868 5.126195 3.111440 1.118196 19 H 2.890973 5.499416 5.867643 3.827490 1.100609 16 17 18 19 16 H 0.000000 17 H 1.821464 0.000000 18 H 2.652781 4.197134 0.000000 19 H 3.826905 4.921285 1.769274 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 16 0 2.214968 -0.358785 -0.281090 2 8 0 1.515546 1.121710 -0.704800 3 8 0 2.665309 -0.223298 1.114720 4 6 0 -2.895557 -0.925904 0.266561 5 6 0 -1.764108 -1.423992 -0.403527 6 6 0 -0.584448 -0.619120 -0.363879 7 6 0 -0.772454 0.772137 -0.201190 8 6 0 -2.057580 1.319314 -0.076812 9 6 0 -3.049423 0.463828 0.405220 10 1 0 -3.527220 -1.605657 0.828087 11 1 0 -1.914139 -2.069062 -1.260196 12 1 0 -2.307537 2.256575 -0.561869 13 1 0 -3.942494 0.872478 0.867592 14 6 0 0.461722 1.507834 0.216297 15 6 0 0.701713 -1.260452 0.029630 16 1 0 0.705959 1.184097 1.254191 17 1 0 0.392705 2.618468 0.176146 18 1 0 0.612998 -1.463933 1.125571 19 1 0 0.854218 -2.241566 -0.445235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630900 0.7117037 0.6049005 ********************************************************************** 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 -- -1.17666 -1.10961 -1.05782 -0.99459 -0.97431 Alpha occ. eigenvalues -- -0.91403 -0.86356 -0.79468 -0.77848 -0.71666 Alpha occ. eigenvalues -- -0.63646 -0.62665 -0.60566 -0.59491 -0.55961 Alpha occ. eigenvalues -- -0.54102 -0.52849 -0.52382 -0.52015 -0.51079 Alpha occ. eigenvalues -- -0.48018 -0.46374 -0.44973 -0.41493 -0.40554 Alpha occ. eigenvalues -- -0.39080 -0.34868 -0.34515 -0.33074 Alpha virt. eigenvalues -- -0.02068 0.00248 0.01369 0.03357 0.04044 Alpha virt. eigenvalues -- 0.06021 0.10823 0.12999 0.14264 0.16410 Alpha virt. eigenvalues -- 0.16774 0.17094 0.17427 0.17842 0.18229 Alpha virt. eigenvalues -- 0.19355 0.19815 0.20211 0.20550 0.20714 Alpha virt. eigenvalues -- 0.21066 0.21164 0.21553 0.22064 0.22176 Alpha virt. eigenvalues -- 0.22292 0.23034 0.25890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.767083 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.556976 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.739986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.926284 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.107844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129038 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.178925 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844035 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839301 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844246 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019059 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.604119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844950 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846616 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.777522 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.813591 Mulliken charges: 1 1 S 1.232917 2 O -0.556976 3 O -0.739986 4 C -0.125669 5 C -0.203739 6 C 0.073716 7 C -0.107844 8 C -0.129038 9 C -0.178925 10 H 0.155965 11 H 0.168983 12 H 0.160699 13 H 0.155754 14 C -0.019059 15 C -0.604119 16 H 0.155050 17 H 0.153384 18 H 0.222478 19 H 0.186409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.232917 2 O -0.556976 3 O -0.739986 4 C 0.030296 5 C -0.034756 6 C 0.073716 7 C -0.107844 8 C 0.031661 9 C -0.023171 14 C 0.289376 15 C -0.195232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8448 Y= -1.3952 Z= -1.7371 Tot= 3.6134 N-N= 3.445685740081D+02 E-N=-6.174859327637D+02 KE=-3.434565723271D+01 WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Sun Jun 11 16:50:36 2017. Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1