Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17152. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_O PT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.15182 0.37942 -0.27634 C -2.12599 1.25126 0.03894 C -0.59592 -0.63407 0.36562 C -1.65531 -1.50868 0.00902 C -2.91067 -1.0119 -0.2928 H -4.1436 0.75506 -0.52069 H -2.29851 2.32776 0.03357 H -1.47035 -2.58166 -0.01356 H -3.7243 -1.69088 -0.54944 C -0.84063 0.75943 0.38362 C 0.2443 1.68025 0.64432 H 0.93329 1.50696 1.46605 H 0.16106 2.71353 0.31993 C 0.73285 -1.15889 0.64731 H 0.85414 -2.23626 0.49582 H 1.10915 -0.93173 1.65569 S 2.06758 -0.29163 -0.54703 O 1.41551 1.12737 -0.7184 O 3.24912 -0.34457 0.31176 Add virtual bond connecting atoms S17 and C14 Dist= 3.76D+00. Add virtual bond connecting atoms O18 and C11 Dist= 3.55D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4122 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4187 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4149 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.4562 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3834 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.089 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4467 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.88 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.99 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.571 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4616 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.641 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.5423 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2692 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.5951 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 119.1338 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 118.7509 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 120.5053 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 120.6843 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7205 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.0509 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2251 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.4125 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2644 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 120.3227 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 119.6701 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 120.1693 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 119.9633 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 120.6933 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 119.6169 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 98.592 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2316 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 96.1003 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 96.3747 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 115.407 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 114.5237 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 109.8078 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.989 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 105.7555 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 103.3398 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 100.4112 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 100.0071 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 115.6156 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 116.4321 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 178.7204 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.7921 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.7672 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 178.7203 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.2185 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.576 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.7118 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.0828 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 1.8971 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 176.7925 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -178.6097 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -3.7143 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -1.1239 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 179.5532 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -178.3365 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) 2.3406 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) -0.4333 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -175.3393 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) 176.7741 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) 1.8681 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 4.0346 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -120.8725 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,17) 123.4139 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,15) -173.1237 calculate D2E/DX2 analytically ! ! D25 D(10,3,14,16) 61.9692 calculate D2E/DX2 analytically ! ! D26 D(10,3,14,17) -53.7445 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 1.2508 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.9568 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) -179.4342 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.3581 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,12) 138.5462 calculate D2E/DX2 analytically ! ! D32 D(2,10,11,13) -16.6385 calculate D2E/DX2 analytically ! ! D33 D(2,10,11,18) -119.0575 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,12) -46.5735 calculate D2E/DX2 analytically ! ! D35 D(3,10,11,13) 158.2418 calculate D2E/DX2 analytically ! ! D36 D(3,10,11,18) 55.8229 calculate D2E/DX2 analytically ! ! D37 D(10,11,18,17) -69.4725 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 52.8934 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 169.2089 calculate D2E/DX2 analytically ! ! D40 D(3,14,17,18) 31.7787 calculate D2E/DX2 analytically ! ! D41 D(3,14,17,19) 150.3844 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 156.9095 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -84.4847 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -90.8242 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 27.7816 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 23.907 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -82.5939 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151821 0.379422 -0.276344 2 6 0 -2.125989 1.251263 0.038944 3 6 0 -0.595922 -0.634067 0.365617 4 6 0 -1.655307 -1.508683 0.009018 5 6 0 -2.910671 -1.011896 -0.292799 6 1 0 -4.143599 0.755062 -0.520689 7 1 0 -2.298508 2.327763 0.033566 8 1 0 -1.470350 -2.581664 -0.013563 9 1 0 -3.724301 -1.690877 -0.549439 10 6 0 -0.840629 0.759434 0.383620 11 6 0 0.244296 1.680245 0.644317 12 1 0 0.933287 1.506955 1.466052 13 1 0 0.161055 2.713526 0.319932 14 6 0 0.732846 -1.158890 0.647312 15 1 0 0.854144 -2.236260 0.495820 16 1 0 1.109152 -0.931730 1.655687 17 16 0 2.067582 -0.291630 -0.547027 18 8 0 1.415510 1.127365 -0.718395 19 8 0 3.249115 -0.344572 0.311764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382695 0.000000 3 C 2.823454 2.449957 0.000000 4 C 2.426093 2.799953 1.419300 0.000000 5 C 1.412158 2.418195 2.436048 1.383412 0.000000 6 H 1.088317 2.151779 3.911679 3.405397 2.166607 7 H 2.149470 1.090250 3.432418 3.890068 3.410950 8 H 3.415323 3.888952 2.168303 1.089040 2.148644 9 H 2.165283 3.399556 3.426504 2.150768 1.090355 10 C 2.433428 1.418749 1.414938 2.438930 2.807174 11 C 3.751449 2.483697 2.477838 3.765814 4.252014 12 H 4.582072 3.385437 2.851914 4.232947 4.920791 13 H 4.096185 2.729054 3.432416 4.606831 4.867208 14 C 4.279040 3.788388 1.456165 2.496608 3.765718 15 H 4.846213 4.610070 2.164871 2.657760 4.036684 16 H 4.858781 4.224388 2.158741 3.269041 4.467886 17 S 5.269321 4.506653 2.836271 3.956047 5.036509 18 O 4.649230 3.623690 2.885062 4.111909 4.844937 19 O 6.468541 5.613632 3.856296 5.049769 6.225254 6 7 8 9 10 6 H 0.000000 7 H 2.486956 0.000000 8 H 4.305482 4.979010 0.000000 9 H 2.481785 4.303748 2.482128 0.000000 10 C 3.424530 2.169702 3.423045 3.897459 0.000000 11 C 4.633231 2.694095 4.640763 5.342217 1.446692 12 H 5.503386 3.629083 4.968253 5.998455 2.208444 13 H 4.803360 2.506046 5.550832 5.937218 2.196794 14 C 5.367230 4.660745 2.704647 4.645577 2.495060 15 H 5.912591 5.566255 2.404589 4.727808 3.443694 16 H 5.930706 4.986754 3.487479 5.366671 2.877470 17 S 6.298812 5.124554 4.248035 5.958507 3.229324 18 O 5.575069 3.974963 4.752039 5.864187 2.537710 19 O 7.520266 6.163999 5.232950 7.154211 4.236744 11 12 13 14 15 11 C 0.000000 12 H 1.086272 0.000000 13 H 1.086197 1.834597 0.000000 14 C 2.880864 2.795933 3.928069 0.000000 15 H 3.966482 3.867722 5.001169 1.094710 0.000000 16 H 2.931426 2.452361 3.996376 1.100013 1.764120 17 S 2.938020 2.928143 3.662980 1.990001 2.518243 18 O 1.880001 2.269017 2.273255 2.749209 3.619865 19 O 3.638600 3.181759 4.346049 2.665955 3.057490 16 17 18 19 16 H 0.000000 17 S 2.486014 0.000000 18 O 3.157530 1.571022 0.000000 19 O 2.594287 1.461624 2.567087 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151821 0.379422 -0.276344 2 6 0 -2.125989 1.251263 0.038944 3 6 0 -0.595922 -0.634067 0.365617 4 6 0 -1.655307 -1.508683 0.009018 5 6 0 -2.910671 -1.011896 -0.292799 6 1 0 -4.143599 0.755062 -0.520689 7 1 0 -2.298508 2.327763 0.033566 8 1 0 -1.470350 -2.581664 -0.013563 9 1 0 -3.724301 -1.690877 -0.549439 10 6 0 -0.840629 0.759434 0.383620 11 6 0 0.244296 1.680245 0.644317 12 1 0 0.933287 1.506955 1.466052 13 1 0 0.161055 2.713526 0.319932 14 6 0 0.732846 -1.158890 0.647312 15 1 0 0.854144 -2.236260 0.495820 16 1 0 1.109152 -0.931730 1.655687 17 16 0 2.067582 -0.291630 -0.547027 18 8 0 1.415510 1.127365 -0.718395 19 8 0 3.249115 -0.344572 0.311764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3128802 0.6763291 0.5711327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8334456698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.255473724562E-01 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 0.9993 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=1.34D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=5.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.94D-06 Max=1.03D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.63D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.37D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.15D-08 Max=3.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.80D-09 Max=7.84D-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 -- -1.14307 -1.11282 -1.03369 -1.00062 -0.99656 Alpha occ. eigenvalues -- -0.90818 -0.86785 -0.79106 -0.76996 -0.72028 Alpha occ. eigenvalues -- -0.64323 -0.61395 -0.59296 -0.58145 -0.55090 Alpha occ. eigenvalues -- -0.53822 -0.53084 -0.52375 -0.51773 -0.49245 Alpha occ. eigenvalues -- -0.47671 -0.46641 -0.45270 -0.44273 -0.40942 Alpha occ. eigenvalues -- -0.39910 -0.37273 -0.35683 -0.31162 Alpha virt. eigenvalues -- -0.03771 -0.00694 0.01007 0.03170 0.05228 Alpha virt. eigenvalues -- 0.07440 0.08732 0.12554 0.13468 0.15651 Alpha virt. eigenvalues -- 0.16019 0.16397 0.16517 0.17468 0.18607 Alpha virt. eigenvalues -- 0.18955 0.19258 0.19859 0.20051 0.20991 Alpha virt. eigenvalues -- 0.21526 0.21624 0.22711 0.23833 0.24584 Alpha virt. eigenvalues -- 0.25923 0.26067 0.29253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250235 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.060503 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843696 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855291 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856055 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.936380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853273 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851098 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.614599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.820258 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.803290 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.774899 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.650277 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.722380 Mulliken charges: 1 1 C -0.209410 2 C -0.070288 3 C 0.183124 4 C -0.250235 5 C -0.060503 6 H 0.156304 7 H 0.144709 8 H 0.161274 9 H 0.143945 10 C -0.172466 11 C 0.063620 12 H 0.146727 13 H 0.148902 14 C -0.614599 15 H 0.179742 16 H 0.196710 17 S 1.225101 18 O -0.650277 19 O -0.722380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053106 2 C 0.074421 3 C 0.183124 4 C -0.088960 5 C 0.083441 10 C -0.172466 11 C 0.359250 14 C -0.238148 17 S 1.225101 18 O -0.650277 19 O -0.722380 APT charges: 1 1 C -0.209410 2 C -0.070288 3 C 0.183124 4 C -0.250235 5 C -0.060503 6 H 0.156304 7 H 0.144709 8 H 0.161274 9 H 0.143945 10 C -0.172466 11 C 0.063620 12 H 0.146727 13 H 0.148902 14 C -0.614599 15 H 0.179742 16 H 0.196710 17 S 1.225101 18 O -0.650277 19 O -0.722380 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053106 2 C 0.074421 3 C 0.183124 4 C -0.088960 5 C 0.083441 10 C -0.172466 11 C 0.359250 14 C -0.238148 17 S 1.225101 18 O -0.650277 19 O -0.722380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7569 Y= 0.0594 Z= -0.0041 Tot= 4.7572 N-N= 3.388334456698D+02 E-N=-6.062796431598D+02 KE=-3.420264708419D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.760 -10.525 102.524 6.261 0.762 39.440 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007142 0.000018013 0.000004732 2 6 -0.000018174 0.000006097 -0.000010844 3 6 0.000005536 0.000009420 -0.000000016 4 6 -0.000022314 -0.000003397 -0.000009966 5 6 0.000013507 -0.000015046 0.000002778 6 1 -0.000001192 -0.000002119 -0.000002448 7 1 0.000002554 -0.000005900 0.000006499 8 1 0.000002676 -0.000001102 0.000003579 9 1 -0.000003225 0.000000522 -0.000001456 10 6 0.000015401 0.000000534 0.000013233 11 6 0.042997764 -0.020309391 -0.050044088 12 1 0.000001692 -0.000000918 0.000006413 13 1 -0.000008770 0.000006198 0.000002500 14 6 0.013529715 0.008777410 -0.012101570 15 1 -0.000002339 0.000000134 0.000003552 16 1 0.000004050 -0.000000866 0.000000245 17 16 -0.013562698 -0.008792564 0.012087657 18 8 -0.042982814 0.020307491 0.050019653 19 8 0.000021489 0.000005484 0.000019549 ------------------------------------------------------------------- Cartesian Forces: Max 0.050044088 RMS 0.013469580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064617022 RMS 0.006977478 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00274 0.00776 0.00933 0.01177 Eigenvalues --- 0.01217 0.01808 0.02022 0.02253 0.02590 Eigenvalues --- 0.02777 0.02996 0.03065 0.03552 0.03826 Eigenvalues --- 0.04371 0.05496 0.05748 0.06958 0.07151 Eigenvalues --- 0.07583 0.09454 0.10629 0.10949 0.11070 Eigenvalues --- 0.11136 0.11413 0.12855 0.14037 0.15135 Eigenvalues --- 0.15593 0.15628 0.16535 0.24853 0.25445 Eigenvalues --- 0.25537 0.26207 0.26317 0.26522 0.27185 Eigenvalues --- 0.27689 0.28040 0.28085 0.38872 0.40902 Eigenvalues --- 0.47491 0.49753 0.51356 0.51897 0.56257 Eigenvalues --- 0.68362 Eigenvectors required to have negative eigenvalues: R15 D34 D31 R19 R18 1 0.80996 0.22174 0.22029 -0.20408 0.18280 A23 D22 D25 R12 D23 1 -0.16266 -0.13201 -0.11307 -0.11287 -0.09467 RFO step: Lambda0=4.625966100D-02 Lambda=-1.63356532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.05323385 RMS(Int)= 0.00328290 Iteration 2 RMS(Cart)= 0.00300795 RMS(Int)= 0.00151489 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00151485 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00151485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 0.00005 0.00000 -0.01916 -0.01912 2.59379 R2 2.66859 0.00015 0.00000 0.01961 0.01971 2.68830 R3 2.05662 0.00000 0.00000 -0.00028 -0.00028 2.05634 R4 2.06027 -0.00001 0.00000 0.00067 0.00067 2.06094 R5 2.68105 -0.00005 0.00000 0.02545 0.02539 2.70643 R6 2.68209 -0.00006 0.00000 0.02123 0.02120 2.70328 R7 2.67385 -0.00252 0.00000 0.00575 0.00621 2.68005 R8 2.75175 -0.00168 0.00000 -0.02871 -0.02834 2.72341 R9 2.61427 0.00007 0.00000 -0.01755 -0.01748 2.59679 R10 2.05799 0.00000 0.00000 0.00077 0.00077 2.05875 R11 2.06047 0.00000 0.00000 0.00072 0.00072 2.06119 R12 2.73385 -0.00061 0.00000 -0.04717 -0.04697 2.68688 R13 2.05276 0.00001 0.00000 -0.00385 -0.00385 2.04891 R14 2.05262 0.00001 0.00000 -0.00491 -0.00491 2.04771 R15 3.55269 -0.06462 0.00000 0.20926 0.20873 3.76142 R16 2.06870 0.00000 0.00000 -0.00262 -0.00262 2.06608 R17 2.07872 0.00000 0.00000 -0.00484 -0.00484 2.07388 R18 3.76056 -0.02270 0.00000 0.04197 0.04211 3.80267 R19 2.96880 0.00221 0.00000 -0.08444 -0.08499 2.88381 R20 2.76207 0.00003 0.00000 -0.00494 -0.00494 2.75713 A1 2.09116 -0.00015 0.00000 -0.00129 -0.00126 2.08990 A2 2.10558 0.00007 0.00000 0.00970 0.00969 2.11527 A3 2.08641 0.00007 0.00000 -0.00843 -0.00844 2.07797 A4 2.09909 0.00016 0.00000 0.00792 0.00798 2.10708 A5 2.10478 -0.00029 0.00000 0.00538 0.00522 2.11000 A6 2.07928 0.00014 0.00000 -0.01334 -0.01327 2.06601 A7 2.07259 0.00051 0.00000 -0.00638 -0.00643 2.06616 A8 2.10321 0.00178 0.00000 -0.00456 -0.00430 2.09891 A9 2.10634 -0.00231 0.00000 0.00928 0.00842 2.11476 A10 2.10697 -0.00037 0.00000 0.00557 0.00548 2.11245 A11 2.07783 0.00018 0.00000 -0.01190 -0.01185 2.06598 A12 2.09832 0.00018 0.00000 0.00630 0.00634 2.10466 A13 2.10159 -0.00013 0.00000 0.00145 0.00150 2.10309 A14 2.08156 0.00006 0.00000 -0.00925 -0.00927 2.07228 A15 2.10003 0.00007 0.00000 0.00780 0.00777 2.10780 A16 2.08864 0.00042 0.00000 -0.00518 -0.00506 2.08358 A17 2.09735 0.00070 0.00000 -0.00499 -0.00443 2.09292 A18 2.09376 -0.00120 0.00000 0.00852 0.00766 2.10141 A19 2.10650 0.00052 0.00000 0.04153 0.03154 2.13803 A20 2.08771 -0.00087 0.00000 0.02882 0.02312 2.11083 A21 1.72075 0.00200 0.00000 -0.06242 -0.06141 1.65934 A22 2.01117 0.00010 0.00000 0.01398 0.00638 2.01755 A23 1.67727 0.00011 0.00000 -0.12026 -0.11821 1.55906 A24 1.68206 -0.00159 0.00000 -0.01991 -0.01889 1.66317 A25 2.01423 -0.00061 0.00000 0.01259 0.01248 2.02671 A26 1.99882 0.00235 0.00000 0.04198 0.04026 2.03908 A27 1.91651 -0.00375 0.00000 -0.02277 -0.02245 1.89406 A28 1.86731 -0.00038 0.00000 0.01387 0.01273 1.88004 A29 1.84578 0.00393 0.00000 -0.00450 -0.00486 1.84092 A30 1.80362 -0.00144 0.00000 -0.05133 -0.05045 1.75317 A31 1.75251 -0.00087 0.00000 -0.00802 -0.00896 1.74354 A32 1.74545 0.00126 0.00000 -0.00805 -0.00782 1.73764 A33 2.01787 -0.00187 0.00000 0.04881 0.04965 2.06753 A34 2.03212 0.00637 0.00000 0.00909 0.00851 2.04064 D1 3.11926 -0.00084 0.00000 -0.00335 -0.00318 3.11608 D2 -0.03128 -0.00024 0.00000 -0.00947 -0.00937 -0.04065 D3 -0.01339 -0.00037 0.00000 -0.00180 -0.00172 -0.01511 D4 3.11926 0.00023 0.00000 -0.00792 -0.00792 3.11134 D5 0.00381 0.00047 0.00000 -0.00255 -0.00259 0.00123 D6 -3.13419 0.00032 0.00000 -0.00153 -0.00163 -3.13582 D7 3.13656 0.00000 0.00000 -0.00399 -0.00392 3.13265 D8 -0.00144 -0.00015 0.00000 -0.00297 -0.00296 -0.00440 D9 0.03311 -0.00066 0.00000 0.01494 0.01491 0.04802 D10 3.08561 -0.00176 0.00000 -0.00602 -0.00572 3.07989 D11 -3.11733 -0.00007 0.00000 0.00899 0.00896 -3.10837 D12 -0.06483 -0.00117 0.00000 -0.01196 -0.01167 -0.07649 D13 -0.01962 -0.00115 0.00000 -0.00330 -0.00308 -0.02269 D14 3.13379 -0.00055 0.00000 -0.00028 -0.00011 3.13368 D15 -3.11256 -0.00062 0.00000 0.03534 0.03513 -3.07743 D16 0.04085 -0.00003 0.00000 0.03837 0.03810 0.07895 D17 -0.00756 0.00134 0.00000 -0.00840 -0.00848 -0.01604 D18 -3.06025 0.00234 0.00000 0.01321 0.01288 -3.04737 D19 3.08529 0.00094 0.00000 -0.04751 -0.04742 3.03787 D20 0.03260 0.00193 0.00000 -0.02591 -0.02606 0.00654 D21 0.07042 0.00209 0.00000 -0.07014 -0.07006 0.00035 D22 -2.10962 0.00106 0.00000 -0.13868 -0.13965 -2.24927 D23 2.15398 0.00397 0.00000 -0.08445 -0.08477 2.06921 D24 -3.02158 0.00254 0.00000 -0.03029 -0.03035 -3.05192 D25 1.08157 0.00151 0.00000 -0.09883 -0.09993 0.98164 D26 -0.93802 0.00442 0.00000 -0.04460 -0.04505 -0.98307 D27 0.02183 0.00024 0.00000 0.00904 0.00893 0.03076 D28 -3.12339 0.00039 0.00000 0.00798 0.00792 -3.11547 D29 -3.13172 -0.00036 0.00000 0.00586 0.00578 -3.12594 D30 0.00625 -0.00022 0.00000 0.00479 0.00477 0.01102 D31 2.41809 0.00049 0.00000 0.21394 0.21542 2.63351 D32 -0.29040 0.00114 0.00000 -0.01214 -0.01319 -0.30359 D33 -2.07794 0.00205 0.00000 0.04178 0.04166 -2.03628 D34 -0.81286 -0.00053 0.00000 0.19222 0.19392 -0.61894 D35 2.76184 0.00013 0.00000 -0.03386 -0.03469 2.72715 D36 0.97429 0.00103 0.00000 0.02006 0.02016 0.99445 D37 -1.21252 -0.00144 0.00000 -0.02081 -0.02225 -1.23478 D38 0.92316 -0.00042 0.00000 -0.02134 -0.01859 0.90457 D39 2.95325 -0.00059 0.00000 -0.03188 -0.03026 2.92299 D40 0.55464 0.00278 0.00000 0.02137 0.02050 0.57515 D41 2.62470 0.00093 0.00000 0.06826 0.06803 2.69273 D42 2.73859 0.00230 0.00000 0.02023 0.01943 2.75801 D43 -1.47454 0.00044 0.00000 0.06711 0.06695 -1.40758 D44 -1.58518 0.00277 0.00000 0.01323 0.01216 -1.57302 D45 0.48488 0.00091 0.00000 0.06011 0.05969 0.54457 D46 0.41726 0.00205 0.00000 -0.00751 -0.00762 0.40963 D47 -1.44153 0.00170 0.00000 -0.01002 -0.01003 -1.45156 Item Value Threshold Converged? Maximum Force 0.064617 0.000450 NO RMS Force 0.006977 0.000300 NO Maximum Displacement 0.218101 0.001800 NO RMS Displacement 0.054400 0.001200 NO Predicted change in Energy= 1.432911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141750 0.385864 -0.308049 2 6 0 -2.139174 1.255786 0.041297 3 6 0 -0.595936 -0.622853 0.421570 4 6 0 -1.649079 -1.501832 0.015784 5 6 0 -2.888925 -1.014023 -0.320584 6 1 0 -4.129693 0.747037 -0.586684 7 1 0 -2.308375 2.333156 0.033444 8 1 0 -1.449655 -2.572618 -0.007356 9 1 0 -3.695890 -1.690060 -0.606033 10 6 0 -0.852290 0.771853 0.442402 11 6 0 0.193902 1.691567 0.727413 12 1 0 0.984784 1.472916 1.436118 13 1 0 0.139702 2.719477 0.388807 14 6 0 0.719907 -1.143495 0.694439 15 1 0 0.845707 -2.222553 0.571298 16 1 0 1.175493 -0.861263 1.652137 17 16 0 2.019674 -0.301271 -0.590298 18 8 0 1.377959 1.074211 -0.748662 19 8 0 3.243529 -0.411134 0.196350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372576 0.000000 3 C 2.833906 2.460787 0.000000 4 C 2.428236 2.800946 1.430516 0.000000 5 C 1.422589 2.417667 2.441640 1.374162 0.000000 6 H 1.088171 2.148337 3.921813 3.402032 2.170633 7 H 2.145479 1.090605 3.438180 3.891287 3.415550 8 H 3.421435 3.890306 2.171267 1.089445 2.144488 9 H 2.169176 3.394172 3.435784 2.147446 1.090733 10 C 2.440039 1.432183 1.418223 2.446736 2.814140 11 C 3.728755 2.470608 2.464533 3.755102 4.233478 12 H 4.609998 3.428088 2.814290 4.219444 4.927118 13 H 4.086476 2.730646 3.422485 4.599818 4.859510 14 C 4.272740 3.789127 1.441169 2.490195 3.751093 15 H 4.845297 4.614028 2.158656 2.655558 4.025354 16 H 4.902677 4.250143 2.170045 3.326588 4.520449 17 S 5.214606 4.485460 2.822890 3.907483 4.967404 18 O 4.593009 3.609326 2.854073 4.047633 4.769725 19 O 6.454565 5.637034 3.851888 5.015958 6.183663 6 7 8 9 10 6 H 0.000000 7 H 2.493499 0.000000 8 H 4.305617 4.980531 0.000000 9 H 2.475479 4.303533 2.486543 0.000000 10 C 3.435259 2.173729 3.427042 3.904650 0.000000 11 C 4.616543 2.674812 4.628654 5.323904 1.421838 12 H 5.547658 3.681359 4.937252 6.006955 2.203134 13 H 4.803107 2.503718 5.539790 5.928363 2.186357 14 C 5.360411 4.657736 2.691080 4.635647 2.490759 15 H 5.908806 5.567047 2.392922 4.721839 3.444746 16 H 5.978624 4.996180 3.545992 5.432919 2.870963 17 S 6.238083 5.105024 4.187492 5.881892 3.235157 18 O 5.519739 3.973122 4.673789 5.779747 2.546382 19 O 7.504592 6.195264 5.171024 7.101760 4.270331 11 12 13 14 15 11 C 0.000000 12 H 1.084235 0.000000 13 H 1.083601 1.834376 0.000000 14 C 2.883633 2.732371 3.918239 0.000000 15 H 3.971090 3.797861 4.995538 1.093324 0.000000 16 H 2.887139 2.351898 3.935805 1.097451 1.769204 17 S 3.006860 2.885325 3.690238 2.012284 2.533541 18 O 1.990456 2.255397 2.352449 2.726498 3.590854 19 O 3.742138 3.191958 4.412652 2.674530 3.028428 16 17 18 19 16 H 0.000000 17 S 2.460640 0.000000 18 O 3.090450 1.526049 0.000000 19 O 2.568794 1.459009 2.565082 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129838 0.342707 -0.333830 2 6 0 -2.142906 1.233061 0.008515 3 6 0 -0.576397 -0.616074 0.435392 4 6 0 -1.613263 -1.517211 0.036346 5 6 0 -2.856941 -1.053385 -0.319251 6 1 0 -4.120348 0.684590 -0.627294 7 1 0 -2.327404 2.307569 -0.019984 8 1 0 -1.398367 -2.585249 0.034000 9 1 0 -3.651622 -1.745950 -0.599495 10 6 0 -0.852822 0.774936 0.429170 11 6 0 0.177575 1.714559 0.706678 12 1 0 0.965228 1.519929 1.425904 13 1 0 0.111680 2.735426 0.349355 14 6 0 0.744295 -1.112751 0.728736 15 1 0 0.886576 -2.191890 0.625927 16 1 0 1.187353 -0.807065 1.685112 17 16 0 2.043160 -0.274716 -0.559648 18 8 0 1.383281 1.088338 -0.747982 19 8 0 3.261485 -0.352957 0.239269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2745311 0.6811282 0.5785658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0435731098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007336 -0.000542 -0.005208 Ang= 1.03 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) = -0.116519979843E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177526 -0.000365673 -0.000299450 2 6 0.000057760 0.000531565 0.000418611 3 6 0.000417363 -0.002611051 0.000651304 4 6 0.000705505 -0.000530206 0.000109095 5 6 -0.000503143 0.000081028 -0.000105339 6 1 0.000048144 0.000139224 -0.000042783 7 1 -0.000155746 -0.000053502 0.000000413 8 1 -0.000176769 -0.000012837 0.000014218 9 1 0.000134988 -0.000074363 -0.000010802 10 6 -0.001685119 0.002665862 0.001709828 11 6 0.033205428 -0.017397652 -0.042033022 12 1 -0.001388714 0.001030179 0.002461334 13 1 -0.001433448 0.001128159 0.001980965 14 6 0.007494905 0.004906060 -0.008841698 15 1 0.000122951 -0.000222235 0.000502557 16 1 -0.000867065 0.000142710 0.000701283 17 16 -0.006499887 -0.008695291 0.007766888 18 8 -0.029055795 0.019019276 0.035745111 19 8 -0.000243832 0.000318748 -0.000728514 ------------------------------------------------------------------- Cartesian Forces: Max 0.042033022 RMS 0.010288028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044993201 RMS 0.004837135 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.04054 0.00288 0.00776 0.01014 0.01201 Eigenvalues --- 0.01227 0.01807 0.02022 0.02253 0.02590 Eigenvalues --- 0.02777 0.02993 0.03060 0.03550 0.03823 Eigenvalues --- 0.04394 0.05535 0.05752 0.06929 0.07129 Eigenvalues --- 0.07600 0.09452 0.10616 0.10948 0.11070 Eigenvalues --- 0.11136 0.11422 0.12831 0.14011 0.15134 Eigenvalues --- 0.15582 0.15622 0.16523 0.24850 0.25445 Eigenvalues --- 0.25535 0.26204 0.26312 0.26519 0.27184 Eigenvalues --- 0.27687 0.28037 0.28083 0.38749 0.40892 Eigenvalues --- 0.47489 0.49731 0.51346 0.51889 0.56255 Eigenvalues --- 0.68338 Eigenvectors required to have negative eigenvalues: R15 D34 D31 R18 R19 1 0.80340 0.22618 0.22308 0.20331 -0.20147 A23 D22 D25 R12 D23 1 -0.15877 -0.14189 -0.12343 -0.11904 -0.09342 RFO step: Lambda0=2.774198213D-02 Lambda=-8.53791972D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.06885737 RMS(Int)= 0.00329013 Iteration 2 RMS(Cart)= 0.00360299 RMS(Int)= 0.00093014 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00093012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59379 0.00059 0.00000 -0.01932 -0.01927 2.57452 R2 2.68830 0.00041 0.00000 0.02160 0.02175 2.71005 R3 2.05634 0.00001 0.00000 -0.00023 -0.00023 2.05612 R4 2.06094 -0.00003 0.00000 0.00051 0.00051 2.06145 R5 2.70643 0.00015 0.00000 0.02731 0.02721 2.73365 R6 2.70328 -0.00006 0.00000 0.02285 0.02281 2.72610 R7 2.68005 0.00078 0.00000 0.01650 0.01671 2.69676 R8 2.72341 -0.00175 0.00000 -0.03890 -0.03851 2.68490 R9 2.59679 0.00051 0.00000 -0.01776 -0.01766 2.57913 R10 2.05875 -0.00002 0.00000 0.00051 0.00051 2.05926 R11 2.06119 -0.00005 0.00000 0.00044 0.00044 2.06162 R12 2.68688 0.00037 0.00000 -0.05151 -0.05152 2.63536 R13 2.04891 0.00039 0.00000 -0.00121 -0.00121 2.04769 R14 2.04771 0.00052 0.00000 -0.00166 -0.00166 2.04604 R15 3.76142 -0.04499 0.00000 0.20757 0.20723 3.96865 R16 2.06608 0.00018 0.00000 -0.00461 -0.00461 2.06147 R17 2.07388 0.00029 0.00000 -0.00584 -0.00584 2.06804 R18 3.80267 -0.01304 0.00000 0.08694 0.08706 3.88973 R19 2.88381 0.00515 0.00000 -0.07409 -0.07449 2.80932 R20 2.75713 -0.00062 0.00000 -0.01163 -0.01163 2.74550 A1 2.08990 0.00023 0.00000 0.00035 0.00037 2.09027 A2 2.11527 -0.00026 0.00000 0.00821 0.00821 2.12348 A3 2.07797 0.00003 0.00000 -0.00858 -0.00858 2.06939 A4 2.10708 0.00002 0.00000 0.00722 0.00733 2.11441 A5 2.11000 -0.00033 0.00000 0.00557 0.00533 2.11533 A6 2.06601 0.00032 0.00000 -0.01282 -0.01270 2.05331 A7 2.06616 0.00041 0.00000 -0.00646 -0.00652 2.05964 A8 2.09891 0.00120 0.00000 -0.00249 -0.00205 2.09686 A9 2.11476 -0.00163 0.00000 0.00541 0.00412 2.11887 A10 2.11245 -0.00040 0.00000 0.00534 0.00522 2.11767 A11 2.06598 0.00037 0.00000 -0.01108 -0.01102 2.05496 A12 2.10466 0.00002 0.00000 0.00569 0.00575 2.11041 A13 2.10309 0.00011 0.00000 0.00206 0.00213 2.10522 A14 2.07228 0.00009 0.00000 -0.00900 -0.00904 2.06325 A15 2.10780 -0.00020 0.00000 0.00694 0.00691 2.11470 A16 2.08358 -0.00001 0.00000 -0.00724 -0.00694 2.07664 A17 2.09292 0.00076 0.00000 -0.00054 0.00040 2.09332 A18 2.10141 -0.00082 0.00000 0.00552 0.00406 2.10548 A19 2.13803 0.00006 0.00000 0.02452 0.01852 2.15655 A20 2.11083 -0.00067 0.00000 0.01987 0.01808 2.12890 A21 1.65934 0.00195 0.00000 -0.04716 -0.04689 1.61245 A22 2.01755 -0.00009 0.00000 -0.01766 -0.02059 1.99696 A23 1.55906 0.00170 0.00000 -0.10247 -0.10088 1.45818 A24 1.66317 -0.00014 0.00000 0.01353 0.01411 1.67728 A25 2.02671 -0.00039 0.00000 0.02218 0.02152 2.04823 A26 2.03908 0.00083 0.00000 0.04114 0.03861 2.07769 A27 1.89406 -0.00255 0.00000 -0.03270 -0.03248 1.86158 A28 1.88004 -0.00025 0.00000 0.01690 0.01510 1.89514 A29 1.84092 0.00306 0.00000 -0.00732 -0.00719 1.83373 A30 1.75317 -0.00048 0.00000 -0.05844 -0.05752 1.69565 A31 1.74354 -0.00056 0.00000 -0.00641 -0.00751 1.73603 A32 1.73764 0.00148 0.00000 -0.00188 -0.00150 1.73614 A33 2.06753 -0.00185 0.00000 0.05066 0.05135 2.11887 A34 2.04064 0.00400 0.00000 0.00673 0.00596 2.04660 D1 3.11608 -0.00066 0.00000 -0.00114 -0.00107 3.11502 D2 -0.04065 -0.00006 0.00000 -0.00426 -0.00422 -0.04487 D3 -0.01511 -0.00030 0.00000 -0.00013 -0.00010 -0.01521 D4 3.11134 0.00030 0.00000 -0.00325 -0.00325 3.10809 D5 0.00123 0.00034 0.00000 -0.00341 -0.00344 -0.00221 D6 -3.13582 0.00023 0.00000 -0.00234 -0.00239 -3.13821 D7 3.13265 0.00000 0.00000 -0.00430 -0.00427 3.12837 D8 -0.00440 -0.00012 0.00000 -0.00323 -0.00323 -0.00763 D9 0.04802 -0.00069 0.00000 0.00846 0.00844 0.05646 D10 3.07989 -0.00155 0.00000 -0.01451 -0.01441 3.06548 D11 -3.10837 -0.00011 0.00000 0.00557 0.00556 -3.10281 D12 -0.07649 -0.00097 0.00000 -0.01740 -0.01729 -0.09379 D13 -0.02269 -0.00086 0.00000 -0.00202 -0.00190 -0.02460 D14 3.13368 -0.00042 0.00000 0.00125 0.00134 3.13502 D15 -3.07743 -0.00043 0.00000 0.04345 0.04331 -3.03412 D16 0.07895 0.00000 0.00000 0.04673 0.04656 0.12550 D17 -0.01604 0.00112 0.00000 -0.00518 -0.00523 -0.02127 D18 -3.04737 0.00188 0.00000 0.01830 0.01803 -3.02934 D19 3.03787 0.00084 0.00000 -0.05151 -0.05137 2.98650 D20 0.00654 0.00160 0.00000 -0.02802 -0.02812 -0.02158 D21 0.00035 0.00124 0.00000 -0.08256 -0.08211 -0.08175 D22 -2.24927 0.00117 0.00000 -0.17428 -0.17545 -2.42472 D23 2.06921 0.00305 0.00000 -0.10183 -0.10185 1.96736 D24 -3.05192 0.00157 0.00000 -0.03519 -0.03478 -3.08671 D25 0.98164 0.00150 0.00000 -0.12690 -0.12812 0.85352 D26 -0.98307 0.00338 0.00000 -0.05446 -0.05453 -1.03759 D27 0.03076 0.00012 0.00000 0.00666 0.00660 0.03736 D28 -3.11547 0.00024 0.00000 0.00551 0.00548 -3.10999 D29 -3.12594 -0.00032 0.00000 0.00316 0.00311 -3.12283 D30 0.01102 -0.00021 0.00000 0.00202 0.00199 0.01301 D31 2.63351 -0.00146 0.00000 0.20476 0.20540 2.83891 D32 -0.30359 0.00276 0.00000 0.04567 0.04538 -0.25821 D33 -2.03628 0.00183 0.00000 0.05528 0.05526 -1.98102 D34 -0.61894 -0.00227 0.00000 0.18074 0.18146 -0.43748 D35 2.72715 0.00195 0.00000 0.02164 0.02144 2.74859 D36 0.99445 0.00102 0.00000 0.03126 0.03133 1.02578 D37 -1.23478 -0.00048 0.00000 0.00553 0.00479 -1.22999 D38 0.90457 -0.00016 0.00000 0.01813 0.02115 0.92572 D39 2.92299 -0.00009 0.00000 -0.00914 -0.00808 2.91491 D40 0.57515 0.00217 0.00000 0.05403 0.05359 0.62873 D41 2.69273 0.00049 0.00000 0.10518 0.10526 2.79799 D42 2.75801 0.00209 0.00000 0.05749 0.05688 2.81490 D43 -1.40758 0.00041 0.00000 0.10863 0.10855 -1.29903 D44 -1.57302 0.00259 0.00000 0.05177 0.05066 -1.52236 D45 0.54457 0.00091 0.00000 0.10291 0.10233 0.64690 D46 0.40963 0.00123 0.00000 -0.04898 -0.04859 0.36104 D47 -1.45156 0.00046 0.00000 -0.06021 -0.06005 -1.51161 Item Value Threshold Converged? Maximum Force 0.044993 0.000450 NO RMS Force 0.004837 0.000300 NO Maximum Displacement 0.338975 0.001800 NO RMS Displacement 0.069847 0.001200 NO Predicted change in Energy= 9.954675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121661 0.392693 -0.350137 2 6 0 -2.147070 1.260755 0.040646 3 6 0 -0.597365 -0.616808 0.491014 4 6 0 -1.641501 -1.498883 0.029728 5 6 0 -2.859796 -1.017291 -0.353095 6 1 0 -4.100465 0.740777 -0.673609 7 1 0 -2.313528 2.338781 0.028192 8 1 0 -1.431577 -2.568054 0.012784 9 1 0 -3.657146 -1.689319 -0.673743 10 6 0 -0.863262 0.785164 0.507826 11 6 0 0.146764 1.696387 0.814989 12 1 0 1.015782 1.448397 1.412887 13 1 0 0.099729 2.731696 0.501608 14 6 0 0.701220 -1.127278 0.758852 15 1 0 0.842566 -2.205857 0.676911 16 1 0 1.240388 -0.770980 1.642014 17 16 0 1.957946 -0.314151 -0.654050 18 8 0 1.347446 1.035809 -0.776394 19 8 0 3.231423 -0.511070 0.016972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362377 0.000000 3 C 2.845821 2.475814 0.000000 4 C 2.431713 2.805587 1.442589 0.000000 5 C 1.434098 2.419195 2.447754 1.364818 0.000000 6 H 1.088050 2.143896 3.933331 3.399597 2.175498 7 H 2.140905 1.090873 3.448902 3.896061 3.421551 8 H 3.428427 3.895187 2.175310 1.089716 2.139753 9 H 2.173991 3.390224 3.445170 2.143353 1.090964 10 C 2.447550 1.446584 1.427063 2.459900 2.824213 11 C 3.706716 2.459890 2.451441 3.744901 4.215196 12 H 4.619654 3.452808 2.777979 4.202469 4.921221 13 H 4.071088 2.724749 3.420311 4.599168 4.852237 14 C 4.260820 3.785667 1.420788 2.481542 3.732206 15 H 4.849988 4.621704 2.152449 2.662564 4.022572 16 H 4.934600 4.262299 2.173915 3.381508 4.566469 17 S 5.137549 4.451302 2.816450 3.850606 4.878076 18 O 4.535219 3.595802 2.849519 4.001037 4.700563 19 O 6.427538 5.662872 3.859471 4.972055 6.123412 6 7 8 9 10 6 H 0.000000 7 H 2.497856 0.000000 8 H 4.306095 4.985489 0.000000 9 H 2.470202 4.303907 2.489307 0.000000 10 C 3.446338 2.178772 3.436876 3.914711 0.000000 11 C 4.600878 2.661721 4.617375 5.305569 1.394572 12 H 5.570474 3.714091 4.907314 6.002961 2.188566 13 H 4.794426 2.490444 5.538158 5.919538 2.171722 14 C 5.347686 4.651466 2.679790 4.622074 2.483556 15 H 5.911016 5.570951 2.396660 4.726360 3.447411 16 H 6.014335 4.990527 3.608776 5.494717 2.851896 17 S 6.149602 5.074347 4.124757 5.781067 3.243095 18 O 5.456862 3.968353 4.618831 5.699369 2.568905 19 O 7.469981 6.234442 5.096546 7.022660 4.322917 11 12 13 14 15 11 C 0.000000 12 H 1.083592 0.000000 13 H 1.082720 1.821109 0.000000 14 C 2.878135 2.675970 3.914032 0.000000 15 H 3.966196 3.731653 4.996195 1.090883 0.000000 16 H 2.822745 2.242451 3.856212 1.094361 1.774417 17 S 3.079078 2.875149 3.750427 2.058356 2.567895 18 O 2.100119 2.252372 2.462949 2.730116 3.588230 19 O 3.876187 3.270651 4.534084 2.707772 3.002409 16 17 18 19 16 H 0.000000 17 S 2.448570 0.000000 18 O 3.020703 1.486631 0.000000 19 O 2.583125 1.452856 2.563521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094241 0.296179 -0.414671 2 6 0 -2.157302 1.210327 -0.037112 3 6 0 -0.560360 -0.596447 0.524140 4 6 0 -1.564642 -1.529651 0.075130 5 6 0 -2.787945 -1.103540 -0.354624 6 1 0 -4.075456 0.599108 -0.774260 7 1 0 -2.357402 2.281020 -0.096950 8 1 0 -1.320681 -2.591251 0.106238 9 1 0 -3.555673 -1.813360 -0.665994 10 6 0 -0.870767 0.795689 0.478164 11 6 0 0.102236 1.750777 0.771258 12 1 0 0.963956 1.555125 1.398418 13 1 0 0.030085 2.770756 0.415278 14 6 0 0.746860 -1.053346 0.842037 15 1 0 0.924166 -2.129154 0.807029 16 1 0 1.252999 -0.644925 1.722174 17 16 0 2.011031 -0.256445 -0.573466 18 8 0 1.361300 1.067009 -0.764228 19 8 0 3.273509 -0.385026 0.133928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071717 0.6870731 0.5874943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0303526102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008853 0.000164 -0.005816 Ang= 1.21 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) = -0.245913092215E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400890 -0.000185363 -0.000497097 2 6 -0.000558024 0.001099552 0.001132024 3 6 0.004071475 -0.006846629 0.000093434 4 6 0.000417949 -0.001280834 0.000344933 5 6 -0.000654470 -0.000495796 -0.000177824 6 1 0.000055492 0.000167943 -0.000131184 7 1 -0.000154004 -0.000069740 0.000016379 8 1 -0.000235486 -0.000032052 0.000032864 9 1 0.000208645 -0.000054108 -0.000045716 10 6 -0.001340167 0.006794942 0.002229287 11 6 0.019532183 -0.010207867 -0.028099480 12 1 -0.001492576 0.001081966 0.003286630 13 1 -0.002321061 0.001459934 0.002980087 14 6 -0.002797636 0.000358186 -0.001991001 15 1 0.000580618 -0.000403269 0.000142715 16 1 -0.000432935 0.000834278 0.000578237 17 16 0.000991973 -0.006687047 0.002619274 18 8 -0.014615450 0.014145925 0.019059644 19 8 -0.000855637 0.000319979 -0.001573206 ------------------------------------------------------------------- Cartesian Forces: Max 0.028099480 RMS 0.006317437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023034914 RMS 0.002679198 Search for a saddle point. Step number 3 out of a maximum of 111 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 --- -0.05025 0.00329 0.00775 0.01075 0.01211 Eigenvalues --- 0.01300 0.01802 0.02018 0.02253 0.02590 Eigenvalues --- 0.02775 0.02975 0.03043 0.03540 0.03811 Eigenvalues --- 0.04401 0.05559 0.05697 0.06866 0.07090 Eigenvalues --- 0.07612 0.09451 0.10584 0.10948 0.11069 Eigenvalues --- 0.11134 0.11419 0.12756 0.13937 0.15130 Eigenvalues --- 0.15534 0.15613 0.16485 0.24838 0.25443 Eigenvalues --- 0.25530 0.26205 0.26311 0.26515 0.27179 Eigenvalues --- 0.27678 0.28018 0.28077 0.38600 0.40858 Eigenvalues --- 0.47487 0.49687 0.51320 0.51865 0.56249 Eigenvalues --- 0.68299 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D31 R19 1 0.78753 0.25002 0.22474 0.21930 -0.18967 D22 A23 D25 R12 D23 1 -0.16146 -0.15202 -0.14522 -0.12383 -0.08898 RFO step: Lambda0=8.423814818D-03 Lambda=-5.56204458D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.08221258 RMS(Int)= 0.00469238 Iteration 2 RMS(Cart)= 0.00550676 RMS(Int)= 0.00111538 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00111534 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57452 0.00119 0.00000 -0.01430 -0.01423 2.56029 R2 2.71005 0.00121 0.00000 0.02069 0.02092 2.73097 R3 2.05612 0.00004 0.00000 -0.00015 -0.00015 2.05596 R4 2.06145 -0.00005 0.00000 0.00011 0.00011 2.06157 R5 2.73365 0.00068 0.00000 0.02365 0.02350 2.75715 R6 2.72610 0.00055 0.00000 0.02239 0.02232 2.74841 R7 2.69676 0.00592 0.00000 0.03824 0.03823 2.73499 R8 2.68490 -0.00375 0.00000 -0.06021 -0.05986 2.62504 R9 2.57913 0.00074 0.00000 -0.01462 -0.01446 2.56467 R10 2.05926 -0.00001 0.00000 0.00008 0.00008 2.05935 R11 2.06162 -0.00011 0.00000 -0.00043 -0.00043 2.06120 R12 2.63536 0.00044 0.00000 -0.04663 -0.04676 2.58859 R13 2.04769 0.00037 0.00000 0.00174 0.00174 2.04943 R14 2.04604 0.00063 0.00000 0.00254 0.00254 2.04858 R15 3.96865 -0.02303 0.00000 0.12614 0.12645 4.09510 R16 2.06147 0.00046 0.00000 -0.00788 -0.00788 2.05359 R17 2.06804 0.00052 0.00000 -0.00777 -0.00777 2.06027 R18 3.88973 -0.00233 0.00000 0.17626 0.17584 4.06557 R19 2.80932 0.00676 0.00000 -0.03900 -0.03927 2.77006 R20 2.74550 -0.00152 0.00000 -0.02446 -0.02446 2.72104 A1 2.09027 0.00078 0.00000 0.00370 0.00370 2.09397 A2 2.12348 -0.00055 0.00000 0.00437 0.00437 2.12784 A3 2.06939 -0.00023 0.00000 -0.00806 -0.00806 2.06133 A4 2.11441 -0.00001 0.00000 0.00438 0.00456 2.11897 A5 2.11533 -0.00027 0.00000 0.00614 0.00577 2.12110 A6 2.05331 0.00028 0.00000 -0.01042 -0.01025 2.04306 A7 2.05964 0.00011 0.00000 -0.00639 -0.00640 2.05324 A8 2.09686 0.00058 0.00000 0.00177 0.00288 2.09974 A9 2.11887 -0.00067 0.00000 0.00104 -0.00047 2.11840 A10 2.11767 -0.00035 0.00000 0.00509 0.00486 2.12254 A11 2.05496 0.00039 0.00000 -0.00932 -0.00921 2.04575 A12 2.11041 -0.00005 0.00000 0.00417 0.00427 2.11469 A13 2.10522 0.00048 0.00000 0.00250 0.00259 2.10781 A14 2.06325 -0.00007 0.00000 -0.00756 -0.00761 2.05564 A15 2.11470 -0.00041 0.00000 0.00507 0.00502 2.11973 A16 2.07664 -0.00073 0.00000 -0.01031 -0.00990 2.06674 A17 2.09332 0.00057 0.00000 0.00449 0.00583 2.09916 A18 2.10548 0.00012 0.00000 0.00499 0.00319 2.10867 A19 2.15655 -0.00006 0.00000 0.01637 0.01478 2.17133 A20 2.12890 -0.00020 0.00000 0.01508 0.01587 2.14478 A21 1.61245 0.00115 0.00000 -0.00993 -0.01092 1.60153 A22 1.99696 0.00008 0.00000 -0.03110 -0.03034 1.96662 A23 1.45818 0.00202 0.00000 -0.06167 -0.06055 1.39763 A24 1.67728 0.00121 0.00000 0.06403 0.06394 1.74122 A25 2.04823 0.00014 0.00000 0.04074 0.03804 2.08627 A26 2.07769 0.00020 0.00000 0.04445 0.03859 2.11628 A27 1.86158 -0.00157 0.00000 -0.05258 -0.05293 1.80865 A28 1.89514 0.00004 0.00000 0.02991 0.02542 1.92055 A29 1.83373 0.00178 0.00000 -0.01923 -0.01733 1.81640 A30 1.69565 -0.00059 0.00000 -0.08550 -0.08448 1.61118 A31 1.73603 -0.00024 0.00000 -0.00535 -0.00856 1.72747 A32 1.73614 0.00156 0.00000 0.00649 0.00747 1.74361 A33 2.11887 -0.00119 0.00000 0.05405 0.05477 2.17364 A34 2.04660 0.00209 0.00000 0.01637 0.01438 2.06097 D1 3.11502 -0.00041 0.00000 0.00525 0.00511 3.12013 D2 -0.04487 0.00019 0.00000 0.01169 0.01169 -0.03318 D3 -0.01521 -0.00020 0.00000 0.00441 0.00434 -0.01087 D4 3.10809 0.00040 0.00000 0.01085 0.01091 3.11900 D5 -0.00221 0.00023 0.00000 -0.00183 -0.00174 -0.00395 D6 -3.13821 0.00010 0.00000 -0.00334 -0.00328 -3.14149 D7 3.12837 0.00003 0.00000 -0.00093 -0.00092 3.12745 D8 -0.00763 -0.00010 0.00000 -0.00244 -0.00246 -0.01009 D9 0.05646 -0.00081 0.00000 -0.01544 -0.01547 0.04099 D10 3.06548 -0.00111 0.00000 -0.02211 -0.02244 3.04305 D11 -3.10281 -0.00023 0.00000 -0.00907 -0.00903 -3.11184 D12 -0.09379 -0.00053 0.00000 -0.01574 -0.01599 -0.10978 D13 -0.02460 -0.00047 0.00000 0.00144 0.00122 -0.02338 D14 3.13502 -0.00020 0.00000 0.00519 0.00505 3.14008 D15 -3.03412 -0.00049 0.00000 0.03144 0.03137 -3.00275 D16 0.12550 -0.00021 0.00000 0.03519 0.03520 0.16070 D17 -0.02127 0.00090 0.00000 0.00859 0.00871 -0.01256 D18 -3.02934 0.00117 0.00000 0.01535 0.01551 -3.01383 D19 2.98650 0.00101 0.00000 -0.02176 -0.02152 2.96498 D20 -0.02158 0.00128 0.00000 -0.01500 -0.01472 -0.03629 D21 -0.08175 0.00113 0.00000 -0.04681 -0.04512 -0.12688 D22 -2.42472 0.00063 0.00000 -0.20602 -0.20788 -2.63260 D23 1.96736 0.00234 0.00000 -0.08552 -0.08457 1.88279 D24 -3.08671 0.00106 0.00000 -0.01520 -0.01339 -3.10009 D25 0.85352 0.00055 0.00000 -0.17441 -0.17615 0.67737 D26 -1.03759 0.00226 0.00000 -0.05392 -0.05284 -1.09043 D27 0.03736 -0.00009 0.00000 -0.00480 -0.00476 0.03260 D28 -3.10999 0.00004 0.00000 -0.00328 -0.00321 -3.11319 D29 -3.12283 -0.00037 0.00000 -0.00880 -0.00888 -3.13171 D30 0.01301 -0.00023 0.00000 -0.00729 -0.00733 0.00568 D31 2.83891 -0.00217 0.00000 0.12493 0.12539 2.96430 D32 -0.25821 0.00315 0.00000 0.11558 0.11571 -0.14250 D33 -1.98102 0.00101 0.00000 0.04384 0.04392 -1.93710 D34 -0.43748 -0.00255 0.00000 0.11697 0.11726 -0.32021 D35 2.74859 0.00278 0.00000 0.10762 0.10758 2.85617 D36 1.02578 0.00064 0.00000 0.03588 0.03579 1.06157 D37 -1.22999 0.00068 0.00000 0.07087 0.07233 -1.15766 D38 0.92572 0.00045 0.00000 0.08995 0.09218 1.01789 D39 2.91491 0.00057 0.00000 0.04959 0.04964 2.96455 D40 0.62873 0.00115 0.00000 0.10785 0.10845 0.73719 D41 2.79799 0.00030 0.00000 0.16561 0.16640 2.96439 D42 2.81490 0.00145 0.00000 0.11660 0.11635 2.93125 D43 -1.29903 0.00060 0.00000 0.17435 0.17430 -1.12473 D44 -1.52236 0.00172 0.00000 0.11480 0.11344 -1.40891 D45 0.64690 0.00087 0.00000 0.17256 0.17139 0.81829 D46 0.36104 0.00069 0.00000 -0.11579 -0.11517 0.24587 D47 -1.51161 -0.00062 0.00000 -0.13978 -0.13912 -1.65073 Item Value Threshold Converged? Maximum Force 0.023035 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.465584 0.001800 NO RMS Displacement 0.083432 0.001200 NO Predicted change in Energy= 1.093306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092683 0.394824 -0.398178 2 6 0 -2.147748 1.263843 0.034859 3 6 0 -0.597886 -0.621868 0.559363 4 6 0 -1.635072 -1.505459 0.050653 5 6 0 -2.826979 -1.025661 -0.386442 6 1 0 -4.057716 0.732683 -0.769984 7 1 0 -2.315915 2.341600 0.017699 8 1 0 -1.424501 -2.574678 0.053721 9 1 0 -3.612804 -1.692790 -0.742995 10 6 0 -0.867003 0.800184 0.557786 11 6 0 0.113709 1.700373 0.880716 12 1 0 1.022869 1.450257 1.416475 13 1 0 0.042278 2.756993 0.649108 14 6 0 0.667758 -1.118104 0.844898 15 1 0 0.845960 -2.189154 0.799721 16 1 0 1.290559 -0.668047 1.618335 17 16 0 1.893794 -0.316894 -0.730998 18 8 0 1.352655 1.044801 -0.771941 19 8 0 3.198614 -0.662138 -0.229405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354849 0.000000 3 C 2.859119 2.496614 0.000000 4 C 2.436628 2.816402 1.454397 0.000000 5 C 1.445170 2.425011 2.454882 1.357166 0.000000 6 H 1.087969 2.139599 3.946187 3.398813 2.180274 7 H 2.136880 1.090933 3.468021 3.906980 3.429718 8 H 3.435839 3.906108 2.180007 1.089761 2.135448 9 H 2.178889 3.390151 3.454379 2.139250 1.090739 10 C 2.455979 1.459019 1.447294 2.482560 2.840208 11 C 3.690661 2.453614 2.449988 3.744943 4.205306 12 H 4.620029 3.463585 2.766802 4.203139 4.919553 13 H 4.062589 2.720847 3.440141 4.619540 4.859369 14 C 4.239706 3.775832 1.389114 2.466555 3.706471 15 H 4.860537 4.633626 2.144493 2.680310 4.031275 16 H 4.940530 4.249888 2.165590 3.423186 4.593597 17 S 5.047996 4.406736 2.822500 3.804807 4.786101 18 O 4.508126 3.598850 2.890462 4.013352 4.680252 19 O 6.381698 5.688833 3.877781 4.914686 6.038590 6 7 8 9 10 6 H 0.000000 7 H 2.498585 0.000000 8 H 4.307081 4.996569 0.000000 9 H 2.466089 4.305448 2.490211 0.000000 10 C 3.456613 2.183346 3.457539 3.930187 0.000000 11 C 4.589338 2.656886 4.618016 5.294987 1.369825 12 H 5.577442 3.728075 4.903756 6.002625 2.175215 13 H 4.787651 2.476348 5.561712 5.924368 2.159683 14 C 5.325727 4.642856 2.669291 4.601617 2.473410 15 H 5.920063 5.580031 2.420772 4.744146 3.453827 16 H 6.022471 4.962526 3.668080 5.537955 2.817010 17 S 6.043475 5.034857 4.089554 5.675900 3.245123 18 O 5.419366 3.970342 4.636264 5.670187 2.599018 19 O 7.408918 6.284388 5.011103 6.908069 4.391731 11 12 13 14 15 11 C 0.000000 12 H 1.084512 0.000000 13 H 1.084062 1.804984 0.000000 14 C 2.872641 2.655049 3.930132 0.000000 15 H 3.958683 3.695538 5.013278 1.086713 0.000000 16 H 2.745627 2.144672 3.772069 1.090247 1.783694 17 S 3.136190 2.914271 3.844682 2.151405 2.635605 18 O 2.167033 2.249960 2.582260 2.785931 3.631161 19 O 4.041097 3.450363 4.735472 2.786980 2.987617 16 17 18 19 16 H 0.000000 17 S 2.450829 0.000000 18 O 2.941279 1.465852 0.000000 19 O 2.656096 1.439911 2.572072 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046556 0.244252 -0.512530 2 6 0 -2.165745 1.185583 -0.095774 3 6 0 -0.552522 -0.582334 0.614904 4 6 0 -1.521172 -1.547590 0.119658 5 6 0 -2.713370 -1.157336 -0.398285 6 1 0 -4.008552 0.508666 -0.946496 7 1 0 -2.384805 2.250201 -0.189244 8 1 0 -1.259564 -2.602401 0.200359 9 1 0 -3.448717 -1.884560 -0.744872 10 6 0 -0.889658 0.821272 0.510540 11 6 0 0.030438 1.788686 0.817062 12 1 0 0.924863 1.619024 1.406456 13 1 0 -0.081163 2.823906 0.515311 14 6 0 0.721054 -0.994583 0.985973 15 1 0 0.952685 -2.055861 1.017296 16 1 0 1.284946 -0.466261 1.755089 17 16 0 1.978531 -0.230820 -0.583729 18 8 0 1.374718 1.096278 -0.735199 19 8 0 3.273907 -0.477189 -0.005241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1036535 0.6935179 0.5951791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4924004161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.007760 0.001825 -0.004771 Ang= 1.06 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) = -0.133821741474E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336182 -0.001131391 -0.000570660 2 6 0.000582077 0.000735694 0.001912967 3 6 0.000010887 -0.002588705 -0.003278178 4 6 -0.000201977 -0.001097275 0.001212087 5 6 -0.000668630 0.000376926 -0.000087221 6 1 0.000032975 0.000063182 -0.000074382 7 1 -0.000070060 -0.000090275 0.000075288 8 1 -0.000105744 -0.000010132 -0.000062417 9 1 0.000173470 0.000021865 -0.000095133 10 6 -0.004107700 0.002391462 0.000196117 11 6 0.010874214 0.000340735 -0.010700478 12 1 -0.001400742 0.000241453 0.002049064 13 1 -0.001898892 0.000017428 0.001296876 14 6 -0.003559582 -0.003709093 0.005571113 15 1 0.000954408 -0.000926200 -0.000394715 16 1 0.000318846 0.000827828 0.000760075 17 16 0.002534903 0.000790470 -0.004457917 18 8 -0.003644357 0.004060001 0.007021720 19 8 0.000512086 -0.000313974 -0.000374204 ------------------------------------------------------------------- Cartesian Forces: Max 0.010874214 RMS 0.002844977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006817206 RMS 0.001238230 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.04807 0.00263 0.00775 0.01076 0.01210 Eigenvalues --- 0.01318 0.01802 0.02016 0.02254 0.02590 Eigenvalues --- 0.02770 0.02924 0.03026 0.03520 0.03804 Eigenvalues --- 0.04371 0.05501 0.05630 0.06824 0.07083 Eigenvalues --- 0.07561 0.09448 0.10532 0.10947 0.11068 Eigenvalues --- 0.11131 0.11374 0.12613 0.13835 0.15127 Eigenvalues --- 0.15463 0.15607 0.16453 0.24809 0.25440 Eigenvalues --- 0.25527 0.26207 0.26309 0.26512 0.27176 Eigenvalues --- 0.27666 0.28008 0.28076 0.38591 0.40796 Eigenvalues --- 0.47487 0.49671 0.51286 0.51862 0.56247 Eigenvalues --- 0.68294 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D31 R19 1 0.78642 0.28088 0.21936 0.21201 -0.19308 D22 A23 D25 R12 A33 1 -0.15647 -0.14863 -0.14780 -0.12021 0.08314 RFO step: Lambda0=8.417273500D-04 Lambda=-3.23656283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06548294 RMS(Int)= 0.00451638 Iteration 2 RMS(Cart)= 0.00515977 RMS(Int)= 0.00126869 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00126868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56029 0.00127 0.00000 -0.00108 -0.00094 2.55935 R2 2.73097 0.00001 0.00000 0.00659 0.00692 2.73789 R3 2.05596 0.00002 0.00000 -0.00013 -0.00013 2.05584 R4 2.06157 -0.00008 0.00000 -0.00043 -0.00043 2.06114 R5 2.75715 -0.00064 0.00000 0.00344 0.00327 2.76042 R6 2.74841 0.00049 0.00000 0.01006 0.00994 2.75835 R7 2.73499 0.00410 0.00000 0.02799 0.02828 2.76327 R8 2.62504 0.00159 0.00000 -0.02949 -0.02915 2.59589 R9 2.56467 0.00048 0.00000 -0.00431 -0.00413 2.56054 R10 2.05935 -0.00001 0.00000 -0.00040 -0.00040 2.05895 R11 2.06120 -0.00011 0.00000 -0.00080 -0.00080 2.06039 R12 2.58859 0.00379 0.00000 -0.00143 -0.00115 2.58744 R13 2.04943 -0.00022 0.00000 -0.00238 -0.00238 2.04705 R14 2.04858 -0.00013 0.00000 -0.00026 -0.00026 2.04832 R15 4.09510 -0.00682 0.00000 -0.00636 -0.00617 4.08892 R16 2.05359 0.00109 0.00000 -0.00780 -0.00780 2.04579 R17 2.06027 0.00106 0.00000 -0.00761 -0.00761 2.05265 R18 4.06557 0.00530 0.00000 0.20609 0.20549 4.27106 R19 2.77006 0.00221 0.00000 -0.02453 -0.02509 2.74497 R20 2.72104 0.00041 0.00000 -0.01901 -0.01901 2.70202 A1 2.09397 0.00060 0.00000 0.00421 0.00426 2.09823 A2 2.12784 -0.00036 0.00000 -0.00080 -0.00084 2.12700 A3 2.06133 -0.00024 0.00000 -0.00335 -0.00339 2.05794 A4 2.11897 -0.00001 0.00000 -0.00056 -0.00036 2.11861 A5 2.12110 -0.00008 0.00000 0.00252 0.00208 2.12319 A6 2.04306 0.00009 0.00000 -0.00188 -0.00168 2.04138 A7 2.05324 0.00000 0.00000 -0.00170 -0.00165 2.05159 A8 2.09974 0.00038 0.00000 0.00402 0.00562 2.10536 A9 2.11840 -0.00031 0.00000 0.00098 -0.00091 2.11749 A10 2.12254 -0.00028 0.00000 0.00063 0.00029 2.12282 A11 2.04575 0.00027 0.00000 -0.00346 -0.00328 2.04247 A12 2.11469 0.00001 0.00000 0.00285 0.00302 2.11771 A13 2.10781 0.00027 0.00000 0.00128 0.00138 2.10920 A14 2.05564 -0.00007 0.00000 -0.00258 -0.00264 2.05300 A15 2.11973 -0.00021 0.00000 0.00132 0.00126 2.12099 A16 2.06674 -0.00050 0.00000 -0.00578 -0.00556 2.06118 A17 2.09916 0.00021 0.00000 0.00199 0.00346 2.10262 A18 2.10867 0.00027 0.00000 0.00551 0.00369 2.11236 A19 2.17133 -0.00018 0.00000 0.00068 -0.00095 2.17038 A20 2.14478 -0.00060 0.00000 -0.00832 -0.00833 2.13644 A21 1.60153 0.00065 0.00000 0.02619 0.02430 1.62583 A22 1.96662 0.00070 0.00000 0.00563 0.00508 1.97171 A23 1.39763 0.00095 0.00000 -0.01278 -0.01188 1.38575 A24 1.74122 0.00095 0.00000 0.04832 0.04899 1.79021 A25 2.08627 0.00041 0.00000 0.03764 0.03513 2.12140 A26 2.11628 0.00012 0.00000 0.02288 0.01630 2.13258 A27 1.80865 -0.00122 0.00000 -0.05933 -0.06016 1.74849 A28 1.92055 -0.00004 0.00000 0.03017 0.02620 1.94676 A29 1.81640 0.00091 0.00000 -0.01972 -0.01760 1.79880 A30 1.61118 -0.00047 0.00000 -0.07520 -0.07489 1.53629 A31 1.72747 -0.00029 0.00000 -0.02027 -0.02516 1.70231 A32 1.74361 0.00060 0.00000 0.00108 0.00272 1.74633 A33 2.17364 -0.00034 0.00000 0.05876 0.06034 2.23399 A34 2.06097 0.00196 0.00000 0.04799 0.04376 2.10474 D1 3.12013 -0.00013 0.00000 0.01309 0.01293 3.13306 D2 -0.03318 0.00024 0.00000 0.02111 0.02108 -0.01210 D3 -0.01087 -0.00009 0.00000 0.00739 0.00733 -0.00354 D4 3.11900 0.00028 0.00000 0.01541 0.01548 3.13448 D5 -0.00395 0.00010 0.00000 0.00081 0.00093 -0.00302 D6 -3.14149 0.00002 0.00000 -0.00328 -0.00317 3.13852 D7 3.12745 0.00006 0.00000 0.00631 0.00633 3.13378 D8 -0.01009 -0.00002 0.00000 0.00222 0.00222 -0.00787 D9 0.04099 -0.00052 0.00000 -0.02655 -0.02657 0.01442 D10 3.04305 -0.00059 0.00000 -0.01233 -0.01279 3.03026 D11 -3.11184 -0.00017 0.00000 -0.01886 -0.01875 -3.13059 D12 -0.10978 -0.00024 0.00000 -0.00463 -0.00497 -0.11475 D13 -0.02338 -0.00007 0.00000 0.01128 0.01100 -0.01238 D14 3.14008 -0.00002 0.00000 0.00986 0.00971 -3.13339 D15 -3.00275 -0.00049 0.00000 -0.01130 -0.01135 -3.01410 D16 0.16070 -0.00043 0.00000 -0.01272 -0.01264 0.14807 D17 -0.01256 0.00041 0.00000 0.01006 0.01028 -0.00228 D18 -3.01383 0.00048 0.00000 -0.00395 -0.00356 -3.01739 D19 2.96498 0.00090 0.00000 0.03320 0.03344 2.99841 D20 -0.03629 0.00097 0.00000 0.01919 0.01960 -0.01669 D21 -0.12688 0.00135 0.00000 0.03427 0.03572 -0.09115 D22 -2.63260 0.00048 0.00000 -0.13789 -0.13896 -2.77156 D23 1.88279 0.00182 0.00000 -0.01451 -0.01363 1.86916 D24 -3.10009 0.00089 0.00000 0.01107 0.01255 -3.08754 D25 0.67737 0.00001 0.00000 -0.16109 -0.16213 0.51524 D26 -1.09043 0.00136 0.00000 -0.03771 -0.03680 -1.12723 D27 0.03260 -0.00019 0.00000 -0.01727 -0.01719 0.01541 D28 -3.11319 -0.00011 0.00000 -0.01304 -0.01293 -3.12612 D29 -3.13171 -0.00024 0.00000 -0.01588 -0.01593 3.13555 D30 0.00568 -0.00016 0.00000 -0.01165 -0.01167 -0.00599 D31 2.96430 -0.00165 0.00000 -0.01493 -0.01445 2.94985 D32 -0.14250 0.00145 0.00000 0.06183 0.06167 -0.08083 D33 -1.93710 -0.00003 0.00000 -0.01242 -0.01208 -1.94917 D34 -0.32021 -0.00178 0.00000 -0.00127 -0.00101 -0.32122 D35 2.85617 0.00131 0.00000 0.07548 0.07511 2.93128 D36 1.06157 -0.00016 0.00000 0.00123 0.00137 1.06294 D37 -1.15766 0.00060 0.00000 0.12551 0.12802 -1.02964 D38 1.01789 0.00021 0.00000 0.12226 0.12329 1.14118 D39 2.96455 0.00092 0.00000 0.12072 0.12110 3.08565 D40 0.73719 0.00052 0.00000 0.12834 0.12808 0.86527 D41 2.96439 0.00026 0.00000 0.18456 0.18473 -3.13407 D42 2.93125 0.00083 0.00000 0.13303 0.13262 3.06387 D43 -1.12473 0.00057 0.00000 0.18925 0.18927 -0.93546 D44 -1.40891 0.00079 0.00000 0.14022 0.13848 -1.27044 D45 0.81829 0.00053 0.00000 0.19644 0.19512 1.01341 D46 0.24587 0.00012 0.00000 -0.14567 -0.14657 0.09930 D47 -1.65073 -0.00029 0.00000 -0.15470 -0.15376 -1.80448 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.405753 0.001800 NO RMS Displacement 0.066232 0.001200 NO Predicted change in Energy=-1.786439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075316 0.389742 -0.428047 2 6 0 -2.146862 1.263192 0.029469 3 6 0 -0.597916 -0.627897 0.584889 4 6 0 -1.633435 -1.514849 0.063728 5 6 0 -2.809503 -1.034345 -0.407394 6 1 0 -4.032341 0.723473 -0.823343 7 1 0 -2.323762 2.339367 0.015519 8 1 0 -1.427386 -2.584461 0.088103 9 1 0 -3.587510 -1.699410 -0.783129 10 6 0 -0.866843 0.809312 0.567368 11 6 0 0.105326 1.713411 0.902398 12 1 0 1.002049 1.468776 1.458702 13 1 0 -0.001133 2.776156 0.717651 14 6 0 0.641096 -1.118571 0.918212 15 1 0 0.858309 -2.178610 0.884642 16 1 0 1.305665 -0.596702 1.600758 17 16 0 1.870819 -0.290814 -0.787911 18 8 0 1.411339 1.084626 -0.704102 19 8 0 3.157297 -0.811631 -0.444120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354350 0.000000 3 C 2.863414 2.506780 0.000000 4 C 2.438919 2.825295 1.459655 0.000000 5 C 1.448829 2.430765 2.457833 1.354982 0.000000 6 H 1.087902 2.138601 3.950264 3.398783 2.181346 7 H 2.136030 1.090706 3.479567 3.915847 3.434637 8 H 3.439181 3.914782 2.182420 1.089550 2.135094 9 H 2.180133 3.393051 3.457930 2.137671 1.090313 10 C 2.458504 1.460750 1.462259 2.498608 2.850116 11 C 3.693057 2.457042 2.465175 3.761425 4.214492 12 H 4.620503 3.464191 2.778395 4.218264 4.927054 13 H 4.056871 2.714187 3.458519 4.637322 4.865448 14 C 4.230737 3.772980 1.373687 2.461843 3.697426 15 H 4.877806 4.648481 2.148291 2.706154 4.053584 16 H 4.927689 4.224701 2.157912 3.441477 4.599871 17 S 5.005688 4.384610 2.844795 3.808326 4.754266 18 O 4.548532 3.637418 2.937914 4.076454 4.732185 19 O 6.347363 5.715180 3.897979 4.868628 5.971068 6 7 8 9 10 6 H 0.000000 7 H 2.496806 0.000000 8 H 4.308010 5.005281 0.000000 9 H 2.463708 4.306579 2.491685 0.000000 10 C 3.458586 2.183625 3.472981 3.939487 0.000000 11 C 4.591127 2.660610 4.635082 5.303337 1.369216 12 H 5.577480 3.728502 4.920308 6.010596 2.173046 13 H 4.778996 2.465437 5.582718 5.928333 2.154185 14 C 5.316686 4.643552 2.667683 4.594893 2.472591 15 H 5.937824 5.594021 2.454301 4.772463 3.464750 16 H 6.009445 4.930135 3.702550 5.553561 2.786497 17 S 5.989768 5.015762 4.111736 5.637155 3.246822 18 O 5.456949 4.005398 4.706181 5.722376 2.623461 19 O 7.361470 6.338933 4.944239 6.811424 4.454691 11 12 13 14 15 11 C 0.000000 12 H 1.083251 0.000000 13 H 1.083925 1.806869 0.000000 14 C 2.882260 2.667730 3.952415 0.000000 15 H 3.964231 3.695082 5.031524 1.082585 0.000000 16 H 2.695393 2.092501 3.723409 1.086218 1.793148 17 S 3.160859 2.982983 3.895797 2.260145 2.717790 18 O 2.163766 2.234460 2.622544 2.842402 3.671328 19 O 4.183716 3.669616 4.919107 2.877747 2.986567 16 17 18 19 16 H 0.000000 17 S 2.473602 0.000000 18 O 2.854892 1.452577 0.000000 19 O 2.766995 1.429849 2.590705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018332 0.205264 -0.583677 2 6 0 -2.172028 1.168166 -0.146811 3 6 0 -0.558497 -0.573203 0.658233 4 6 0 -1.506589 -1.561252 0.152790 5 6 0 -2.674804 -1.193487 -0.426864 6 1 0 -3.964974 0.446586 -1.062387 7 1 0 -2.407853 2.226800 -0.262228 8 1 0 -1.242767 -2.610726 0.279769 9 1 0 -3.388224 -1.933237 -0.790986 10 6 0 -0.906068 0.838665 0.503240 11 6 0 -0.009997 1.824839 0.818309 12 1 0 0.861128 1.681467 1.446018 13 1 0 -0.163819 2.860631 0.538368 14 6 0 0.681930 -0.958361 1.105460 15 1 0 0.960091 -2.002309 1.174666 16 1 0 1.270500 -0.343231 1.780048 17 16 0 1.971140 -0.197312 -0.587761 18 8 0 1.430625 1.149601 -0.648165 19 8 0 3.259873 -0.608698 -0.124731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0184818 0.6946628 0.5951787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5873854009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004641 0.002980 -0.001385 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) = -0.304928536025E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779535 0.000185089 0.000187721 2 6 -0.000130195 -0.000810578 -0.000023489 3 6 -0.001092844 0.001908761 -0.001841936 4 6 -0.000967571 0.000023371 0.000590336 5 6 0.000477699 0.000209346 0.000356058 6 1 -0.000017839 -0.000014206 0.000130741 7 1 -0.000036856 -0.000076860 0.000042522 8 1 0.000018428 0.000051244 -0.000183543 9 1 0.000045041 0.000015636 0.000002834 10 6 0.001671209 0.001449335 0.001203782 11 6 -0.001678008 -0.001991509 -0.001774738 12 1 -0.000241536 -0.000119439 0.000092347 13 1 -0.000058585 -0.000589089 -0.000604273 14 6 -0.002719173 -0.001981341 0.004075381 15 1 0.000300711 -0.001115236 -0.000068267 16 1 0.000608513 -0.000016302 0.001518856 17 16 0.002112849 0.001822873 -0.005153176 18 8 -0.000165967 0.001445495 0.001187358 19 8 0.001094590 -0.000396588 0.000261486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153176 RMS 0.001322147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005653757 RMS 0.000777092 Search for a saddle point. Step number 5 out of a maximum of 111 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 --- -0.04858 0.00417 0.00776 0.01096 0.01211 Eigenvalues --- 0.01341 0.01804 0.02021 0.02251 0.02590 Eigenvalues --- 0.02757 0.02874 0.03021 0.03488 0.03800 Eigenvalues --- 0.04348 0.05386 0.05621 0.06836 0.07085 Eigenvalues --- 0.07481 0.09444 0.10448 0.10946 0.11066 Eigenvalues --- 0.11117 0.11270 0.12405 0.13728 0.15127 Eigenvalues --- 0.15422 0.15609 0.16480 0.24758 0.25435 Eigenvalues --- 0.25529 0.26203 0.26302 0.26510 0.27167 Eigenvalues --- 0.27651 0.27991 0.28074 0.38576 0.40735 Eigenvalues --- 0.47484 0.49630 0.51263 0.51848 0.56249 Eigenvalues --- 0.68291 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D31 R19 1 0.78238 0.29565 0.21750 0.21021 -0.19246 D22 D25 A23 R12 A30 1 -0.15851 -0.15179 -0.14824 -0.12476 -0.08415 RFO step: Lambda0=1.012787064D-05 Lambda=-9.06736440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02931677 RMS(Int)= 0.00122185 Iteration 2 RMS(Cart)= 0.00156832 RMS(Int)= 0.00033966 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00033966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55935 -0.00096 0.00000 -0.00287 -0.00283 2.55652 R2 2.73789 -0.00052 0.00000 0.00132 0.00141 2.73930 R3 2.05584 -0.00004 0.00000 -0.00003 -0.00003 2.05581 R4 2.06114 -0.00007 0.00000 0.00006 0.00006 2.06119 R5 2.76042 -0.00058 0.00000 0.00011 0.00006 2.76048 R6 2.75835 0.00005 0.00000 0.00350 0.00346 2.76181 R7 2.76327 -0.00076 0.00000 -0.00040 -0.00017 2.76309 R8 2.59589 0.00161 0.00000 -0.00309 -0.00292 2.59298 R9 2.56054 -0.00080 0.00000 -0.00317 -0.00312 2.55742 R10 2.05895 -0.00005 0.00000 -0.00029 -0.00029 2.05867 R11 2.06039 -0.00004 0.00000 -0.00016 -0.00016 2.06023 R12 2.58744 -0.00299 0.00000 -0.00657 -0.00641 2.58103 R13 2.04705 -0.00013 0.00000 0.00070 0.00070 2.04775 R14 2.04832 -0.00047 0.00000 0.00038 0.00038 2.04870 R15 4.08892 -0.00062 0.00000 -0.06507 -0.06522 4.02371 R16 2.04579 0.00115 0.00000 -0.00007 -0.00007 2.04572 R17 2.05265 0.00132 0.00000 -0.00094 -0.00094 2.05171 R18 4.27106 0.00565 0.00000 0.10837 0.10831 4.37936 R19 2.74497 0.00079 0.00000 0.00226 0.00195 2.74692 R20 2.70202 0.00119 0.00000 -0.00507 -0.00507 2.69695 A1 2.09823 0.00006 0.00000 0.00059 0.00064 2.09887 A2 2.12700 -0.00003 0.00000 0.00060 0.00057 2.12758 A3 2.05794 -0.00002 0.00000 -0.00117 -0.00120 2.05674 A4 2.11861 -0.00011 0.00000 -0.00036 -0.00032 2.11829 A5 2.12319 0.00016 0.00000 0.00116 0.00107 2.12425 A6 2.04138 -0.00005 0.00000 -0.00081 -0.00077 2.04062 A7 2.05159 -0.00005 0.00000 0.00085 0.00086 2.05245 A8 2.10536 0.00006 0.00000 0.00043 0.00078 2.10614 A9 2.11749 0.00004 0.00000 0.00112 0.00059 2.11808 A10 2.12282 -0.00008 0.00000 -0.00079 -0.00087 2.12195 A11 2.04247 0.00009 0.00000 -0.00102 -0.00099 2.04148 A12 2.11771 -0.00001 0.00000 0.00187 0.00191 2.11962 A13 2.10920 -0.00002 0.00000 -0.00012 -0.00007 2.10913 A14 2.05300 0.00002 0.00000 -0.00083 -0.00085 2.05215 A15 2.12099 -0.00001 0.00000 0.00095 0.00092 2.12191 A16 2.06118 -0.00008 0.00000 -0.00167 -0.00162 2.05956 A17 2.10262 -0.00023 0.00000 0.00072 0.00114 2.10376 A18 2.11236 0.00030 0.00000 0.00187 0.00137 2.11373 A19 2.17038 -0.00010 0.00000 -0.00201 -0.00265 2.16773 A20 2.13644 -0.00024 0.00000 -0.00571 -0.00548 2.13097 A21 1.62583 0.00138 0.00000 0.03547 0.03497 1.66080 A22 1.97171 0.00032 0.00000 0.00446 0.00430 1.97601 A23 1.38575 -0.00028 0.00000 0.00174 0.00202 1.38777 A24 1.79021 -0.00102 0.00000 -0.00896 -0.00867 1.78154 A25 2.12140 0.00021 0.00000 0.00973 0.00959 2.13099 A26 2.13258 -0.00007 0.00000 0.00896 0.00808 2.14066 A27 1.74849 -0.00052 0.00000 -0.02530 -0.02563 1.72286 A28 1.94676 -0.00025 0.00000 0.00317 0.00273 1.94949 A29 1.79880 0.00043 0.00000 -0.00701 -0.00673 1.79207 A30 1.53629 0.00037 0.00000 -0.01772 -0.01746 1.51882 A31 1.70231 -0.00094 0.00000 -0.01552 -0.01706 1.68525 A32 1.74633 0.00003 0.00000 -0.00085 -0.00018 1.74615 A33 2.23399 0.00037 0.00000 0.02264 0.02315 2.25714 A34 2.10474 0.00036 0.00000 0.02258 0.02064 2.12537 D1 3.13306 0.00003 0.00000 0.00533 0.00531 3.13837 D2 -0.01210 -0.00001 0.00000 0.00090 0.00088 -0.01122 D3 -0.00354 -0.00003 0.00000 -0.00017 -0.00018 -0.00372 D4 3.13448 -0.00006 0.00000 -0.00460 -0.00461 3.12987 D5 -0.00302 0.00003 0.00000 -0.00130 -0.00130 -0.00432 D6 3.13852 0.00000 0.00000 -0.00229 -0.00228 3.13624 D7 3.13378 0.00008 0.00000 0.00399 0.00397 3.13775 D8 -0.00787 0.00005 0.00000 0.00300 0.00300 -0.00487 D9 0.01442 -0.00003 0.00000 0.00244 0.00247 0.01688 D10 3.03026 -0.00002 0.00000 0.01080 0.01076 3.04101 D11 -3.13059 -0.00006 0.00000 -0.00180 -0.00177 -3.13237 D12 -0.11475 -0.00005 0.00000 0.00656 0.00651 -0.10824 D13 -0.01238 -0.00001 0.00000 0.00509 0.00508 -0.00730 D14 -3.13339 0.00000 0.00000 0.00167 0.00166 -3.13173 D15 -3.01410 -0.00037 0.00000 -0.01411 -0.01406 -3.02816 D16 0.14807 -0.00036 0.00000 -0.01753 -0.01748 0.13059 D17 -0.00228 0.00004 0.00000 -0.00527 -0.00527 -0.00756 D18 -3.01739 0.00007 0.00000 -0.01359 -0.01359 -3.03098 D19 2.99841 0.00040 0.00000 0.01401 0.01402 3.01243 D20 -0.01669 0.00043 0.00000 0.00569 0.00570 -0.01099 D21 -0.09115 0.00041 0.00000 0.04690 0.04704 -0.04411 D22 -2.77156 0.00076 0.00000 -0.01179 -0.01200 -2.78356 D23 1.86916 0.00066 0.00000 0.02379 0.02389 1.89305 D24 -3.08754 0.00005 0.00000 0.02700 0.02716 -3.06038 D25 0.51524 0.00039 0.00000 -0.03170 -0.03189 0.48335 D26 -1.12723 0.00030 0.00000 0.00389 0.00400 -1.12323 D27 0.01541 -0.00002 0.00000 -0.00183 -0.00181 0.01360 D28 -3.12612 0.00001 0.00000 -0.00080 -0.00079 -3.12692 D29 3.13555 -0.00003 0.00000 0.00170 0.00173 3.13727 D30 -0.00599 0.00000 0.00000 0.00273 0.00274 -0.00325 D31 2.94985 -0.00026 0.00000 -0.03652 -0.03639 2.91346 D32 -0.08083 -0.00002 0.00000 0.00192 0.00183 -0.07900 D33 -1.94917 0.00034 0.00000 -0.00995 -0.01007 -1.95924 D34 -0.32122 -0.00029 0.00000 -0.02817 -0.02806 -0.34928 D35 2.93128 -0.00004 0.00000 0.01026 0.01016 2.94145 D36 1.06294 0.00032 0.00000 -0.00160 -0.00174 1.06121 D37 -1.02964 0.00040 0.00000 0.08853 0.08906 -0.94058 D38 1.14118 0.00005 0.00000 0.07967 0.08014 1.22132 D39 3.08565 0.00045 0.00000 0.08557 0.08589 -3.11164 D40 0.86527 -0.00030 0.00000 0.06399 0.06353 0.92880 D41 -3.13407 -0.00023 0.00000 0.08246 0.08225 -3.05182 D42 3.06387 -0.00012 0.00000 0.06139 0.06118 3.12505 D43 -0.93546 -0.00005 0.00000 0.07986 0.07989 -0.85557 D44 -1.27044 -0.00026 0.00000 0.06008 0.05970 -1.21074 D45 1.01341 -0.00019 0.00000 0.07855 0.07841 1.09182 D46 0.09930 -0.00080 0.00000 -0.09106 -0.09127 0.00803 D47 -1.80448 -0.00017 0.00000 -0.08567 -0.08525 -1.88973 Item Value Threshold Converged? Maximum Force 0.005654 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.169610 0.001800 NO RMS Displacement 0.029420 0.001200 NO Predicted change in Energy=-4.924555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070783 0.387080 -0.437905 2 6 0 -2.141368 1.260157 0.013907 3 6 0 -0.599479 -0.629973 0.586240 4 6 0 -1.639478 -1.519380 0.073119 5 6 0 -2.811212 -1.038657 -0.403795 6 1 0 -4.027511 0.719994 -0.834569 7 1 0 -2.316388 2.336575 -0.006024 8 1 0 -1.435688 -2.589012 0.106969 9 1 0 -3.592391 -1.702926 -0.774064 10 6 0 -0.863825 0.807842 0.559048 11 6 0 0.103620 1.709762 0.899724 12 1 0 0.980565 1.468948 1.488976 13 1 0 -0.008225 2.772055 0.714367 14 6 0 0.630612 -1.123213 0.941727 15 1 0 0.862066 -2.179707 0.895214 16 1 0 1.303127 -0.593999 1.609891 17 16 0 1.876917 -0.252016 -0.807089 18 8 0 1.456655 1.129260 -0.638470 19 8 0 3.142677 -0.852024 -0.533874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352852 0.000000 3 C 2.861925 2.505510 0.000000 4 C 2.438108 2.825106 1.461485 0.000000 5 C 1.449575 2.430579 2.457429 1.353330 0.000000 6 H 1.087889 2.137574 3.948736 3.397263 2.181239 7 H 2.134518 1.090736 3.478356 3.915720 3.434424 8 H 3.439120 3.914428 2.183297 1.089399 2.134607 9 H 2.180184 3.392083 3.458205 2.136651 1.090226 10 C 2.457971 1.460782 1.462166 2.500746 2.851130 11 C 3.689928 2.454951 2.463123 3.761518 4.212981 12 H 4.614838 3.459174 2.777937 4.218931 4.924250 13 H 4.049086 2.706803 3.455400 4.635580 4.860921 14 C 4.229030 3.771628 1.372144 2.462669 3.696448 15 H 4.881896 4.650805 2.152500 2.714700 4.059851 16 H 4.928192 4.224879 2.160802 3.446292 4.602221 17 S 5.002447 4.371192 2.866488 3.840054 4.770744 18 O 4.592250 3.659031 2.970270 4.136145 4.792664 19 O 6.336535 5.716861 3.912504 4.866499 5.958233 6 7 8 9 10 6 H 0.000000 7 H 2.495549 0.000000 8 H 4.307385 5.004979 0.000000 9 H 2.462424 4.305304 2.492536 0.000000 10 C 3.458149 2.183179 3.474194 3.940332 0.000000 11 C 4.588426 2.658893 4.634370 5.301745 1.365821 12 H 5.571411 3.722593 4.920900 6.007833 2.168779 13 H 4.771250 2.456873 5.581006 5.923439 2.148094 14 C 5.315144 4.642540 2.667393 4.594971 2.471591 15 H 5.942086 5.595678 2.463440 4.780795 3.466578 16 H 6.009798 4.929537 3.706746 5.556893 2.786595 17 S 5.983965 4.992626 4.155767 5.658583 3.240570 18 O 5.502912 4.011665 4.769369 5.790728 2.630967 19 O 7.346649 6.344067 4.938545 6.792854 4.472325 11 12 13 14 15 11 C 0.000000 12 H 1.083624 0.000000 13 H 1.084128 1.809920 0.000000 14 C 2.881879 2.672311 3.953848 0.000000 15 H 3.962730 3.698551 5.030910 1.082550 0.000000 16 H 2.692669 2.091510 3.721817 1.085720 1.794372 17 S 3.147438 3.006173 3.874737 2.317459 2.764733 18 O 2.129255 2.206372 2.583567 2.872804 3.695265 19 O 4.225378 3.762122 4.961878 2.925988 3.001036 16 17 18 19 16 H 0.000000 17 S 2.507584 0.000000 18 O 2.836956 1.453608 0.000000 19 O 2.836591 1.427167 2.603669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010765 0.213907 -0.608372 2 6 0 -2.160668 1.171267 -0.171326 3 6 0 -0.570876 -0.577188 0.661164 4 6 0 -1.525958 -1.561947 0.157173 5 6 0 -2.683338 -1.187646 -0.436013 6 1 0 -3.952278 0.459627 -1.094867 7 1 0 -2.387412 2.231068 -0.294269 8 1 0 -1.271883 -2.612260 0.295297 9 1 0 -3.402002 -1.922323 -0.799835 10 6 0 -0.904155 0.836680 0.494337 11 6 0 -0.009705 1.815826 0.820987 12 1 0 0.834017 1.672967 1.485792 13 1 0 -0.161033 2.851644 0.539004 14 6 0 0.653909 -0.970564 1.138593 15 1 0 0.940606 -2.012794 1.197556 16 1 0 1.249869 -0.352124 1.802786 17 16 0 1.976409 -0.176309 -0.590791 18 8 0 1.476695 1.188523 -0.568558 19 8 0 3.247919 -0.680632 -0.183700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929786 0.6929046 0.5925749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1713659809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003885 0.001647 0.002586 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) = -0.356856689325E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398533 -0.000587566 -0.000053518 2 6 0.000530912 0.000250890 -0.000114740 3 6 0.001082479 -0.000322887 0.000244162 4 6 0.000684207 0.000013850 0.000176894 5 6 -0.000446903 0.000411602 -0.000124331 6 1 -0.000001638 -0.000007156 0.000028724 7 1 0.000014376 -0.000014658 -0.000056665 8 1 -0.000006556 0.000012430 -0.000034574 9 1 -0.000004106 -0.000003138 0.000024387 10 6 -0.001115042 -0.000859101 0.000110612 11 6 -0.000839226 0.001143575 0.002291756 12 1 0.000275340 0.000050511 -0.000306780 13 1 0.000796838 -0.000385185 -0.000881818 14 6 -0.002681518 -0.000808784 0.001254986 15 1 -0.000418028 -0.000460048 0.000286734 16 1 0.000199464 -0.000081127 0.000423644 17 16 0.000588331 0.003870230 -0.002398323 18 8 0.001333566 -0.002309175 -0.001203719 19 8 0.000406037 0.000085739 0.000332571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870230 RMS 0.000974372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331175 RMS 0.000509853 Search for a saddle point. Step number 6 out of a maximum of 111 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 --- -0.04888 0.00523 0.00788 0.01103 0.01211 Eigenvalues --- 0.01351 0.01811 0.02021 0.02256 0.02591 Eigenvalues --- 0.02744 0.02849 0.03021 0.03473 0.03803 Eigenvalues --- 0.04337 0.05305 0.05620 0.06852 0.07083 Eigenvalues --- 0.07441 0.09442 0.10398 0.10941 0.11007 Eigenvalues --- 0.11072 0.11170 0.12270 0.13674 0.15128 Eigenvalues --- 0.15399 0.15609 0.16497 0.24742 0.25433 Eigenvalues --- 0.25530 0.26197 0.26293 0.26510 0.27157 Eigenvalues --- 0.27643 0.27981 0.28073 0.38566 0.40721 Eigenvalues --- 0.47478 0.49597 0.51258 0.51835 0.56250 Eigenvalues --- 0.68285 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D31 R19 1 0.75775 0.33056 0.20509 0.19502 -0.19390 D25 D22 A23 R12 D41 1 -0.16459 -0.16444 -0.14682 -0.12545 0.09425 RFO step: Lambda0=9.333477353D-05 Lambda=-2.04745446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01078852 RMS(Int)= 0.00011706 Iteration 2 RMS(Cart)= 0.00011552 RMS(Int)= 0.00003375 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55652 0.00048 0.00000 0.00332 0.00333 2.55985 R2 2.73930 -0.00032 0.00000 -0.00350 -0.00349 2.73581 R3 2.05581 -0.00001 0.00000 -0.00023 -0.00023 2.05558 R4 2.06119 -0.00002 0.00000 -0.00018 -0.00018 2.06101 R5 2.76048 -0.00004 0.00000 -0.00384 -0.00385 2.75663 R6 2.76181 -0.00027 0.00000 -0.00230 -0.00230 2.75950 R7 2.76309 -0.00005 0.00000 -0.00194 -0.00192 2.76117 R8 2.59298 -0.00124 0.00000 -0.00132 -0.00132 2.59166 R9 2.55742 0.00043 0.00000 0.00280 0.00280 2.56023 R10 2.05867 -0.00001 0.00000 -0.00012 -0.00012 2.05855 R11 2.06023 0.00000 0.00000 -0.00012 -0.00012 2.06011 R12 2.58103 0.00117 0.00000 0.00994 0.00996 2.59099 R13 2.04775 0.00004 0.00000 0.00036 0.00036 2.04811 R14 2.04870 -0.00031 0.00000 -0.00021 -0.00021 2.04849 R15 4.02371 0.00103 0.00000 -0.05315 -0.05319 3.97052 R16 2.04572 0.00035 0.00000 -0.00041 -0.00041 2.04531 R17 2.05171 0.00034 0.00000 0.00034 0.00034 2.05205 R18 4.37936 0.00333 0.00000 0.02569 0.02571 4.40507 R19 2.74692 -0.00245 0.00000 -0.00341 -0.00344 2.74348 R20 2.69695 0.00039 0.00000 0.00052 0.00052 2.69747 A1 2.09887 -0.00009 0.00000 -0.00079 -0.00079 2.09808 A2 2.12758 0.00005 0.00000 -0.00093 -0.00093 2.12665 A3 2.05674 0.00004 0.00000 0.00172 0.00172 2.05846 A4 2.11829 -0.00001 0.00000 -0.00145 -0.00145 2.11684 A5 2.12425 0.00000 0.00000 -0.00023 -0.00024 2.12401 A6 2.04062 0.00001 0.00000 0.00166 0.00167 2.04229 A7 2.05245 0.00000 0.00000 -0.00083 -0.00082 2.05163 A8 2.10614 -0.00020 0.00000 -0.00122 -0.00118 2.10496 A9 2.11808 0.00020 0.00000 0.00232 0.00226 2.12034 A10 2.12195 0.00008 0.00000 0.00048 0.00047 2.12242 A11 2.04148 -0.00002 0.00000 0.00094 0.00095 2.04243 A12 2.11962 -0.00006 0.00000 -0.00145 -0.00145 2.11817 A13 2.10913 -0.00003 0.00000 -0.00036 -0.00036 2.10877 A14 2.05215 0.00002 0.00000 0.00147 0.00147 2.05362 A15 2.12191 0.00001 0.00000 -0.00112 -0.00112 2.12079 A16 2.05956 0.00003 0.00000 0.00160 0.00158 2.06114 A17 2.10376 0.00010 0.00000 -0.00205 -0.00201 2.10175 A18 2.11373 -0.00016 0.00000 -0.00034 -0.00040 2.11334 A19 2.16773 0.00004 0.00000 -0.00050 -0.00063 2.16711 A20 2.13097 0.00024 0.00000 -0.00214 -0.00208 2.12889 A21 1.66080 0.00016 0.00000 0.01457 0.01457 1.67537 A22 1.97601 -0.00017 0.00000 0.00172 0.00176 1.97777 A23 1.38777 -0.00011 0.00000 0.01293 0.01294 1.40071 A24 1.78154 -0.00090 0.00000 -0.02215 -0.02214 1.75940 A25 2.13099 -0.00021 0.00000 0.00103 0.00108 2.13207 A26 2.14066 0.00005 0.00000 -0.00088 -0.00093 2.13972 A27 1.72286 -0.00021 0.00000 -0.00527 -0.00528 1.71758 A28 1.94949 0.00002 0.00000 0.00020 0.00021 1.94970 A29 1.79207 0.00069 0.00000 0.00830 0.00827 1.80034 A30 1.51882 -0.00006 0.00000 -0.00377 -0.00374 1.51508 A31 1.68525 0.00021 0.00000 -0.00255 -0.00259 1.68266 A32 1.74615 -0.00004 0.00000 -0.00325 -0.00325 1.74290 A33 2.25714 -0.00022 0.00000 -0.00063 -0.00059 2.25654 A34 2.12537 0.00006 0.00000 0.00905 0.00893 2.13431 D1 3.13837 -0.00011 0.00000 -0.00438 -0.00438 3.13399 D2 -0.01122 -0.00014 0.00000 -0.00688 -0.00687 -0.01809 D3 -0.00372 -0.00004 0.00000 -0.00288 -0.00287 -0.00660 D4 3.12987 -0.00007 0.00000 -0.00537 -0.00537 3.12450 D5 -0.00432 0.00003 0.00000 0.00090 0.00089 -0.00343 D6 3.13624 0.00005 0.00000 0.00163 0.00163 3.13787 D7 3.13775 -0.00004 0.00000 -0.00055 -0.00055 3.13720 D8 -0.00487 -0.00002 0.00000 0.00018 0.00018 -0.00469 D9 0.01688 0.00012 0.00000 0.00736 0.00737 0.02426 D10 3.04101 -0.00012 0.00000 -0.00028 -0.00026 3.04076 D11 -3.13237 0.00009 0.00000 0.00496 0.00497 -3.12740 D12 -0.10824 -0.00015 0.00000 -0.00267 -0.00266 -0.11090 D13 -0.00730 -0.00011 0.00000 -0.00371 -0.00370 -0.01100 D14 -3.13173 -0.00003 0.00000 -0.00208 -0.00208 -3.13381 D15 -3.02816 -0.00011 0.00000 -0.00634 -0.00633 -3.03449 D16 0.13059 -0.00003 0.00000 -0.00471 -0.00470 0.12589 D17 -0.00756 0.00000 0.00000 -0.00203 -0.00205 -0.00961 D18 -3.03098 0.00023 0.00000 0.00577 0.00575 -3.02523 D19 3.01243 -0.00002 0.00000 0.00035 0.00035 3.01278 D20 -0.01099 0.00020 0.00000 0.00816 0.00814 -0.00285 D21 -0.04411 -0.00017 0.00000 0.00551 0.00549 -0.03862 D22 -2.78356 0.00025 0.00000 0.00434 0.00433 -2.77923 D23 1.89305 0.00045 0.00000 0.01243 0.01238 1.90543 D24 -3.06038 -0.00016 0.00000 0.00301 0.00299 -3.05740 D25 0.48335 0.00027 0.00000 0.00185 0.00183 0.48518 D26 -1.12323 0.00047 0.00000 0.00994 0.00988 -1.11335 D27 0.01360 0.00009 0.00000 0.00446 0.00446 0.01807 D28 -3.12692 0.00008 0.00000 0.00370 0.00369 -3.12322 D29 3.13727 0.00001 0.00000 0.00278 0.00279 3.14006 D30 -0.00325 -0.00001 0.00000 0.00202 0.00202 -0.00122 D31 2.91346 0.00041 0.00000 -0.02363 -0.02363 2.88983 D32 -0.07900 -0.00054 0.00000 -0.01574 -0.01575 -0.09475 D33 -1.95924 0.00038 0.00000 0.00183 0.00181 -1.95743 D34 -0.34928 0.00017 0.00000 -0.03138 -0.03136 -0.38065 D35 2.94145 -0.00077 0.00000 -0.02349 -0.02348 2.91796 D36 1.06121 0.00014 0.00000 -0.00592 -0.00592 1.05528 D37 -0.94058 0.00009 0.00000 0.01919 0.01913 -0.92145 D38 1.22132 0.00010 0.00000 0.01612 0.01629 1.23761 D39 -3.11164 0.00001 0.00000 0.02244 0.02245 -3.08919 D40 0.92880 -0.00002 0.00000 0.00592 0.00585 0.93465 D41 -3.05182 -0.00019 0.00000 0.00336 0.00334 -3.04848 D42 3.12505 -0.00008 0.00000 0.00791 0.00786 3.13291 D43 -0.85557 -0.00026 0.00000 0.00535 0.00535 -0.85022 D44 -1.21074 -0.00005 0.00000 0.00756 0.00750 -1.20324 D45 1.09182 -0.00023 0.00000 0.00500 0.00499 1.09681 D46 0.00803 0.00022 0.00000 -0.01364 -0.01365 -0.00562 D47 -1.88973 0.00017 0.00000 -0.00668 -0.00669 -1.89643 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.053657 0.001800 NO RMS Displacement 0.010804 0.001200 NO Predicted change in Energy=-5.632882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072874 0.385238 -0.435182 2 6 0 -2.137832 1.257750 0.011359 3 6 0 -0.600668 -0.633995 0.584826 4 6 0 -1.641345 -1.521147 0.072641 5 6 0 -2.815786 -1.039054 -0.400425 6 1 0 -4.029956 0.720964 -0.828269 7 1 0 -2.310209 2.334400 -0.013226 8 1 0 -1.439211 -2.591102 0.104120 9 1 0 -3.598382 -1.703724 -0.766779 10 6 0 -0.863830 0.802997 0.557305 11 6 0 0.110497 1.707661 0.892225 12 1 0 0.976526 1.472438 1.499942 13 1 0 0.005886 2.766720 0.685973 14 6 0 0.626749 -1.130724 0.941997 15 1 0 0.857213 -2.187097 0.892918 16 1 0 1.298274 -0.603861 1.613302 17 16 0 1.879910 -0.232671 -0.806415 18 8 0 1.460714 1.144140 -0.615761 19 8 0 3.144214 -0.838167 -0.537159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354614 0.000000 3 C 2.862001 2.504083 0.000000 4 C 2.437512 2.823565 1.460267 0.000000 5 C 1.447726 2.429917 2.457954 1.354813 0.000000 6 H 1.087766 2.138515 3.948768 3.397671 2.180579 7 H 2.135167 1.090640 3.477293 3.914077 3.433035 8 H 3.437775 3.912842 2.182773 1.089336 2.135036 9 H 2.179422 3.392496 3.457954 2.137277 1.090164 10 C 2.457525 1.458746 1.461149 2.498215 2.849656 11 C 3.693868 2.456283 2.466496 3.763757 4.216458 12 H 4.617829 3.458496 2.786043 4.225161 4.929566 13 H 4.050581 2.706958 3.455864 4.634150 4.860659 14 C 4.228708 3.770120 1.371446 2.460175 3.696154 15 H 4.881223 4.649130 2.152316 2.712772 4.059761 16 H 4.927630 4.223581 2.159781 3.443313 4.601085 17 S 5.004967 4.362610 2.872261 3.851253 4.781699 18 O 4.600213 3.654549 2.975310 4.147339 4.806367 19 O 6.337136 5.709094 3.914675 4.872360 5.964952 6 7 8 9 10 6 H 0.000000 7 H 2.494995 0.000000 8 H 4.307098 5.003297 0.000000 9 H 2.463565 4.305076 2.491570 0.000000 10 C 3.457008 2.182364 3.472225 3.938861 0.000000 11 C 4.590971 2.659409 4.637032 5.305245 1.371094 12 H 5.572265 3.719581 4.929143 6.012970 2.173389 13 H 4.771379 2.457656 5.579705 5.923352 2.151550 14 C 5.314837 4.641687 2.665132 4.593471 2.471658 15 H 5.941694 5.594425 2.461500 4.779180 3.466307 16 H 6.008865 4.929515 3.704130 5.554432 2.787305 17 S 5.986352 4.977560 4.172270 5.672500 3.234262 18 O 5.511052 3.999954 4.783286 5.807546 2.626017 19 O 7.347404 6.331699 4.948919 6.801802 4.467178 11 12 13 14 15 11 C 0.000000 12 H 1.083815 0.000000 13 H 1.084015 1.811037 0.000000 14 C 2.885381 2.685162 3.954881 0.000000 15 H 3.965694 3.711457 5.030694 1.082334 0.000000 16 H 2.697017 2.104136 3.727066 1.085900 1.794471 17 S 3.127473 3.007122 3.838689 2.331064 2.784498 18 O 2.101110 2.195089 2.538465 2.880471 3.706409 19 O 4.210441 3.766635 4.933595 2.934471 3.015810 16 17 18 19 16 H 0.000000 17 S 2.516171 0.000000 18 O 2.837360 1.451785 0.000000 19 O 2.843743 1.427441 2.601901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012130 0.229775 -0.605115 2 6 0 -2.149947 1.178975 -0.168494 3 6 0 -0.575836 -0.585158 0.656395 4 6 0 -1.538019 -1.559184 0.148600 5 6 0 -2.696120 -1.173251 -0.439088 6 1 0 -3.952863 0.486794 -1.086984 7 1 0 -2.367059 2.240760 -0.290849 8 1 0 -1.292031 -2.612308 0.279264 9 1 0 -3.421123 -1.901813 -0.802442 10 6 0 -0.898964 0.830774 0.496139 11 6 0 0.008835 1.805324 0.821797 12 1 0 0.839299 1.660447 1.502970 13 1 0 -0.127163 2.838926 0.524710 14 6 0 0.643872 -0.991991 1.133538 15 1 0 0.923180 -2.036403 1.184889 16 1 0 1.242704 -0.382627 1.803804 17 16 0 1.976768 -0.170802 -0.593568 18 8 0 1.485386 1.194340 -0.542447 19 8 0 3.244190 -0.690906 -0.192666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9956523 0.6927448 0.5919284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1905581162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003871 0.000012 0.002085 Ang= -0.50 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) = -0.361822744617E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389092 0.000815940 0.000260428 2 6 -0.000658778 -0.000424854 -0.000585721 3 6 0.000047058 0.000701960 0.000474514 4 6 -0.000905822 -0.000017504 -0.000462086 5 6 0.000672669 -0.000571972 0.000313152 6 1 0.000015440 -0.000005806 0.000006353 7 1 -0.000002727 -0.000003613 -0.000002611 8 1 -0.000003076 0.000009294 -0.000002377 9 1 0.000002972 -0.000002918 -0.000010326 10 6 0.002020304 0.001165887 0.000560509 11 6 -0.002446594 -0.001518186 0.000964510 12 1 0.000004238 -0.000139446 -0.000207052 13 1 0.000497838 -0.000346456 -0.000488367 14 6 -0.000621063 -0.000121414 0.000894847 15 1 -0.000329150 -0.000296653 0.000106707 16 1 0.000189885 -0.000273930 0.000120960 17 16 0.001349448 0.000468923 -0.001153688 18 8 -0.000198576 0.000416540 -0.000965674 19 8 -0.000023159 0.000144207 0.000175925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446594 RMS 0.000678289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326883 RMS 0.000356554 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04207 0.00475 0.00795 0.01102 0.01211 Eigenvalues --- 0.01353 0.01796 0.01980 0.02257 0.02586 Eigenvalues --- 0.02706 0.02817 0.03022 0.03321 0.03790 Eigenvalues --- 0.04367 0.05172 0.05641 0.06856 0.07074 Eigenvalues --- 0.07413 0.09474 0.10381 0.10545 0.10948 Eigenvalues --- 0.11069 0.11150 0.12292 0.13652 0.15130 Eigenvalues --- 0.15384 0.15609 0.16506 0.24869 0.25432 Eigenvalues --- 0.25530 0.26204 0.26281 0.26527 0.27146 Eigenvalues --- 0.27639 0.27997 0.28074 0.38614 0.40871 Eigenvalues --- 0.47476 0.49588 0.51274 0.51878 0.56251 Eigenvalues --- 0.68297 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D25 D22 1 0.69654 0.36934 -0.20180 -0.18620 -0.17434 D34 D31 D38 D43 D41 1 0.15169 0.15084 0.13889 0.13666 0.13580 RFO step: Lambda0=3.085248558D-05 Lambda=-1.08251026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01059898 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00007044 RMS(Int)= 0.00003063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55985 -0.00071 0.00000 -0.00284 -0.00284 2.55701 R2 2.73581 0.00034 0.00000 0.00211 0.00211 2.73792 R3 2.05558 -0.00002 0.00000 -0.00014 -0.00014 2.05544 R4 2.06101 0.00000 0.00000 0.00008 0.00008 2.06109 R5 2.75663 0.00030 0.00000 0.00170 0.00170 2.75833 R6 2.75950 0.00042 0.00000 0.00262 0.00262 2.76212 R7 2.76117 -0.00043 0.00000 -0.00469 -0.00466 2.75651 R8 2.59166 0.00003 0.00000 0.00083 0.00084 2.59250 R9 2.56023 -0.00072 0.00000 -0.00303 -0.00303 2.55719 R10 2.05855 -0.00001 0.00000 -0.00008 -0.00008 2.05847 R11 2.06011 0.00000 0.00000 0.00007 0.00007 2.06018 R12 2.59099 -0.00233 0.00000 -0.00467 -0.00465 2.58634 R13 2.04811 -0.00008 0.00000 0.00048 0.00048 2.04860 R14 2.04849 -0.00029 0.00000 0.00048 0.00048 2.04897 R15 3.97052 0.00054 0.00000 -0.04497 -0.04497 3.92555 R16 2.04531 0.00021 0.00000 -0.00014 -0.00014 2.04518 R17 2.05205 0.00006 0.00000 -0.00138 -0.00138 2.05067 R18 4.40507 0.00168 0.00000 0.02528 0.02526 4.43033 R19 2.74348 0.00013 0.00000 0.00741 0.00738 2.75086 R20 2.69747 -0.00005 0.00000 -0.00091 -0.00091 2.69656 A1 2.09808 0.00002 0.00000 -0.00031 -0.00032 2.09776 A2 2.12665 -0.00001 0.00000 0.00110 0.00110 2.12775 A3 2.05846 -0.00001 0.00000 -0.00079 -0.00079 2.05768 A4 2.11684 -0.00003 0.00000 0.00078 0.00079 2.11763 A5 2.12401 0.00005 0.00000 0.00014 0.00013 2.12414 A6 2.04229 -0.00002 0.00000 -0.00095 -0.00095 2.04134 A7 2.05163 0.00000 0.00000 0.00037 0.00037 2.05200 A8 2.10496 0.00003 0.00000 -0.00054 -0.00053 2.10443 A9 2.12034 -0.00003 0.00000 -0.00013 -0.00014 2.12020 A10 2.12242 -0.00002 0.00000 -0.00039 -0.00039 2.12203 A11 2.04243 0.00001 0.00000 -0.00089 -0.00089 2.04154 A12 2.11817 0.00001 0.00000 0.00127 0.00127 2.11945 A13 2.10877 0.00002 0.00000 -0.00003 -0.00003 2.10874 A14 2.05362 -0.00001 0.00000 -0.00094 -0.00094 2.05268 A15 2.12079 -0.00001 0.00000 0.00097 0.00097 2.12177 A16 2.06114 -0.00007 0.00000 0.00004 0.00003 2.06117 A17 2.10175 0.00001 0.00000 0.00136 0.00136 2.10311 A18 2.11334 0.00007 0.00000 -0.00187 -0.00187 2.11147 A19 2.16711 0.00002 0.00000 0.00007 -0.00006 2.16705 A20 2.12889 0.00003 0.00000 0.00004 0.00009 2.12898 A21 1.67537 0.00050 0.00000 0.01291 0.01295 1.68832 A22 1.97777 0.00000 0.00000 -0.00062 -0.00055 1.97722 A23 1.40071 -0.00004 0.00000 0.01639 0.01640 1.41712 A24 1.75940 -0.00087 0.00000 -0.02721 -0.02725 1.73215 A25 2.13207 -0.00010 0.00000 -0.00221 -0.00218 2.12989 A26 2.13972 0.00007 0.00000 0.00357 0.00353 2.14326 A27 1.71758 -0.00010 0.00000 -0.00393 -0.00393 1.71365 A28 1.94970 -0.00004 0.00000 -0.00029 -0.00029 1.94942 A29 1.80034 0.00024 0.00000 0.00553 0.00551 1.80585 A30 1.51508 0.00008 0.00000 -0.00372 -0.00369 1.51139 A31 1.68266 -0.00026 0.00000 -0.00233 -0.00239 1.68027 A32 1.74290 -0.00005 0.00000 -0.00262 -0.00260 1.74030 A33 2.25654 0.00015 0.00000 -0.00183 -0.00181 2.25473 A34 2.13431 -0.00035 0.00000 0.00007 0.00004 2.13434 D1 3.13399 0.00002 0.00000 -0.00274 -0.00274 3.13125 D2 -0.01809 -0.00002 0.00000 -0.00561 -0.00561 -0.02370 D3 -0.00660 0.00002 0.00000 -0.00183 -0.00182 -0.00842 D4 3.12450 -0.00002 0.00000 -0.00469 -0.00469 3.11981 D5 -0.00343 -0.00001 0.00000 -0.00087 -0.00087 -0.00430 D6 3.13787 0.00001 0.00000 0.00100 0.00100 3.13887 D7 3.13720 -0.00001 0.00000 -0.00175 -0.00175 3.13545 D8 -0.00469 0.00001 0.00000 0.00012 0.00012 -0.00457 D9 0.02426 0.00004 0.00000 0.00803 0.00803 0.03229 D10 3.04076 0.00007 0.00000 0.00368 0.00368 3.04443 D11 -3.12740 0.00000 0.00000 0.00529 0.00529 -3.12211 D12 -0.11090 0.00003 0.00000 0.00094 0.00094 -0.10996 D13 -0.01100 0.00000 0.00000 -0.00203 -0.00203 -0.01303 D14 -3.13381 0.00000 0.00000 -0.00149 -0.00149 -3.13530 D15 -3.03449 0.00002 0.00000 0.00084 0.00083 -3.03366 D16 0.12589 0.00002 0.00000 0.00137 0.00136 0.12725 D17 -0.00961 -0.00003 0.00000 -0.00413 -0.00412 -0.01373 D18 -3.02523 -0.00005 0.00000 0.00002 0.00001 -3.02523 D19 3.01278 -0.00004 0.00000 -0.00705 -0.00703 3.00575 D20 -0.00285 -0.00007 0.00000 -0.00290 -0.00290 -0.00575 D21 -0.03862 -0.00019 0.00000 0.00526 0.00525 -0.03337 D22 -2.77923 0.00004 0.00000 0.00199 0.00198 -2.77725 D23 1.90543 0.00000 0.00000 0.00838 0.00838 1.91381 D24 -3.05740 -0.00017 0.00000 0.00820 0.00819 -3.04921 D25 0.48518 0.00006 0.00000 0.00494 0.00492 0.49010 D26 -1.11335 0.00001 0.00000 0.01133 0.01131 -1.10204 D27 0.01807 0.00002 0.00000 0.00470 0.00469 0.02276 D28 -3.12322 0.00000 0.00000 0.00275 0.00275 -3.12047 D29 3.14006 0.00002 0.00000 0.00411 0.00411 -3.13902 D30 -0.00122 0.00000 0.00000 0.00217 0.00216 0.00094 D31 2.88983 0.00015 0.00000 -0.01594 -0.01595 2.87388 D32 -0.09475 -0.00027 0.00000 -0.01172 -0.01170 -0.10645 D33 -1.95743 0.00043 0.00000 0.01253 0.01256 -1.94487 D34 -0.38065 0.00017 0.00000 -0.02029 -0.02028 -0.40092 D35 2.91796 -0.00025 0.00000 -0.01606 -0.01604 2.90193 D36 1.05528 0.00045 0.00000 0.00819 0.00823 1.06351 D37 -0.92145 -0.00019 0.00000 0.00745 0.00738 -0.91407 D38 1.23761 -0.00024 0.00000 0.00596 0.00616 1.24377 D39 -3.08919 -0.00015 0.00000 0.01049 0.01048 -3.07872 D40 0.93465 -0.00023 0.00000 0.00335 0.00331 0.93796 D41 -3.04848 -0.00017 0.00000 -0.00018 -0.00019 -3.04867 D42 3.13291 -0.00030 0.00000 0.00134 0.00131 3.13422 D43 -0.85022 -0.00024 0.00000 -0.00218 -0.00218 -0.85241 D44 -1.20324 -0.00031 0.00000 0.00037 0.00034 -1.20290 D45 1.09681 -0.00025 0.00000 -0.00315 -0.00316 1.09365 D46 -0.00562 -0.00014 0.00000 -0.00925 -0.00924 -0.01485 D47 -1.89643 0.00010 0.00000 -0.00291 -0.00290 -1.89932 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.036349 0.001800 NO RMS Displacement 0.010606 0.001200 NO Predicted change in Energy=-3.895046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071388 0.385769 -0.436286 2 6 0 -2.133550 1.256019 0.004208 3 6 0 -0.602888 -0.636147 0.587808 4 6 0 -1.646081 -1.523323 0.076832 5 6 0 -2.818720 -1.040280 -0.395146 6 1 0 -4.027835 0.721971 -0.830311 7 1 0 -2.300340 2.333417 -0.027080 8 1 0 -1.444640 -2.593313 0.110096 9 1 0 -3.604322 -1.703275 -0.758190 10 6 0 -0.862262 0.798958 0.556917 11 6 0 0.113892 1.698583 0.890014 12 1 0 0.969538 1.465422 1.513485 13 1 0 0.020164 2.755885 0.668735 14 6 0 0.624675 -1.134770 0.943552 15 1 0 0.852848 -2.191303 0.889093 16 1 0 1.299229 -0.612786 1.614447 17 16 0 1.879737 -0.214048 -0.809573 18 8 0 1.457471 1.163375 -0.601151 19 8 0 3.144362 -0.819388 -0.544056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353112 0.000000 3 C 2.861219 2.502760 0.000000 4 C 2.437093 2.822701 1.461653 0.000000 5 C 1.448844 2.429389 2.457526 1.353209 0.000000 6 H 1.087694 2.137743 3.947886 3.396617 2.181022 7 H 2.134315 1.090681 3.475305 3.913221 3.433078 8 H 3.437989 3.911926 2.183404 1.089295 2.134309 9 H 2.179850 3.391436 3.458190 2.136434 1.090199 10 C 2.457115 1.459645 1.458682 2.497567 2.849026 11 C 3.691688 2.455913 2.460907 3.760245 4.213457 12 H 4.614796 3.457011 2.783163 4.223509 4.926694 13 H 4.049225 2.707338 3.449728 4.630156 4.858187 14 C 4.228106 3.769091 1.371893 2.461404 3.695675 15 H 4.878274 4.646033 2.151384 2.711201 4.056419 16 H 4.930001 4.227206 2.161616 3.445024 4.602034 17 S 5.001277 4.350841 2.879977 3.864105 4.788518 18 O 4.598088 3.642866 2.982780 4.160533 4.815012 19 O 6.332422 5.697742 3.918746 4.881533 5.969029 6 7 8 9 10 6 H 0.000000 7 H 2.495231 0.000000 8 H 4.306782 5.002370 0.000000 9 H 2.463003 4.304623 2.492050 0.000000 10 C 3.457048 2.182587 3.470780 3.938219 0.000000 11 C 4.589901 2.659435 4.632241 5.302295 1.368633 12 H 5.569545 3.717373 4.926569 6.010104 2.171334 13 H 4.771818 2.459142 5.574194 5.920906 2.149591 14 C 5.314126 4.639630 2.665344 4.593859 2.469772 15 H 5.938399 5.590623 2.459044 4.776827 3.463179 16 H 6.011325 4.932709 3.703292 5.555482 2.789881 17 S 5.981302 4.957310 4.190248 5.682899 3.226769 18 O 5.507806 3.977399 4.800085 5.819286 2.618221 19 O 7.341535 6.312862 4.963231 6.809687 4.459172 11 12 13 14 15 11 C 0.000000 12 H 1.084071 0.000000 13 H 1.084268 1.811134 0.000000 14 C 2.879524 2.684167 3.946917 0.000000 15 H 3.959454 3.711486 5.021612 1.082262 0.000000 16 H 2.696711 2.106618 3.725361 1.085168 1.793631 17 S 3.108853 3.007604 3.803145 2.344431 2.801697 18 O 2.077312 2.191117 2.492900 2.891561 3.720250 19 O 4.192909 3.766123 4.900413 2.943002 3.031023 16 17 18 19 16 H 0.000000 17 S 2.524253 0.000000 18 O 2.844057 1.455693 0.000000 19 O 2.847162 1.426958 2.603883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008114 0.248786 -0.606343 2 6 0 -2.136812 1.187003 -0.168742 3 6 0 -0.581818 -0.592508 0.655358 4 6 0 -1.552526 -1.557055 0.141739 5 6 0 -2.706052 -1.158776 -0.443007 6 1 0 -3.946178 0.515406 -1.088034 7 1 0 -2.340982 2.251438 -0.290716 8 1 0 -1.314232 -2.612502 0.267482 9 1 0 -3.438795 -1.878508 -0.808527 10 6 0 -0.891626 0.824523 0.501097 11 6 0 0.024364 1.786002 0.832270 12 1 0 0.841898 1.634115 1.527812 13 1 0 -0.092801 2.819997 0.527698 14 6 0 0.635251 -1.012252 1.129329 15 1 0 0.905890 -2.059393 1.168608 16 1 0 1.240796 -0.415865 1.804035 17 16 0 1.975908 -0.166214 -0.597869 18 8 0 1.488964 1.203454 -0.520805 19 8 0 3.240270 -0.697154 -0.203280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962597 0.6930119 0.5922908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2575893981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004484 0.000017 0.002018 Ang= -0.56 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) = -0.363567514063E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647854 -0.000943664 -0.000300899 2 6 0.000961491 0.000589446 0.000360800 3 6 0.000069265 -0.000865766 0.000256419 4 6 0.001122220 -0.000191228 0.000494654 5 6 -0.000926978 0.000634902 -0.000405935 6 1 0.000000157 -0.000001436 -0.000039656 7 1 0.000000661 0.000008234 0.000014020 8 1 -0.000020127 -0.000014402 0.000058364 9 1 -0.000001314 0.000002680 -0.000018899 10 6 -0.001717273 -0.000616505 -0.000841074 11 6 0.001055952 0.001698213 0.001276898 12 1 0.000072176 -0.000164197 0.000009053 13 1 0.000248254 -0.000052904 -0.000018884 14 6 -0.000407343 -0.000044568 -0.000195586 15 1 -0.000205547 -0.000203505 0.000103124 16 1 0.000170353 -0.000103831 0.000033841 17 16 -0.000080124 0.001984672 0.000175987 18 8 0.000101863 -0.001757036 -0.001187192 19 8 0.000204168 0.000040895 0.000224965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984672 RMS 0.000665946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935887 RMS 0.000330436 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03640 0.00356 0.00835 0.01096 0.01212 Eigenvalues --- 0.01347 0.01708 0.01940 0.02252 0.02551 Eigenvalues --- 0.02637 0.02793 0.03020 0.03094 0.03779 Eigenvalues --- 0.04364 0.05039 0.05641 0.06886 0.07075 Eigenvalues --- 0.07370 0.09533 0.10164 0.10410 0.10948 Eigenvalues --- 0.11069 0.11148 0.12317 0.13662 0.15132 Eigenvalues --- 0.15374 0.15608 0.16513 0.25205 0.25436 Eigenvalues --- 0.25533 0.26215 0.26273 0.26601 0.27156 Eigenvalues --- 0.27633 0.28028 0.28077 0.38696 0.41206 Eigenvalues --- 0.47475 0.49580 0.51295 0.51982 0.56251 Eigenvalues --- 0.68398 Eigenvectors required to have negative eigenvalues: R15 R18 D25 R19 D22 1 0.68864 0.35742 -0.18876 -0.18834 -0.17787 D38 D31 A23 D43 D41 1 0.15616 0.14062 -0.13641 0.13614 0.13491 RFO step: Lambda0=1.479606460D-06 Lambda=-5.84823743D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532967 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55701 0.00103 0.00000 0.00320 0.00320 2.56021 R2 2.73792 -0.00029 0.00000 -0.00243 -0.00243 2.73549 R3 2.05544 0.00001 0.00000 -0.00011 -0.00011 2.05533 R4 2.06109 0.00001 0.00000 -0.00010 -0.00010 2.06099 R5 2.75833 -0.00026 0.00000 -0.00263 -0.00263 2.75570 R6 2.76212 -0.00030 0.00000 -0.00193 -0.00193 2.76019 R7 2.75651 0.00059 0.00000 0.00219 0.00219 2.75870 R8 2.59250 -0.00026 0.00000 -0.00078 -0.00078 2.59172 R9 2.55719 0.00103 0.00000 0.00311 0.00311 2.56031 R10 2.05847 0.00001 0.00000 -0.00006 -0.00006 2.05841 R11 2.06018 0.00001 0.00000 -0.00009 -0.00009 2.06009 R12 2.58634 0.00194 0.00000 0.00520 0.00520 2.59154 R13 2.04860 0.00010 0.00000 -0.00011 -0.00011 2.04849 R14 2.04897 -0.00007 0.00000 -0.00054 -0.00054 2.04843 R15 3.92555 0.00045 0.00000 -0.00403 -0.00404 3.92152 R16 2.04518 0.00015 0.00000 -0.00021 -0.00021 2.04497 R17 2.05067 0.00008 0.00000 -0.00024 -0.00024 2.05043 R18 4.43033 0.00048 0.00000 0.00790 0.00790 4.43823 R19 2.75086 -0.00158 0.00000 -0.00756 -0.00756 2.74330 R20 2.69656 0.00021 0.00000 0.00039 0.00039 2.69695 A1 2.09776 -0.00003 0.00000 -0.00026 -0.00026 2.09750 A2 2.12775 0.00002 0.00000 -0.00087 -0.00087 2.12687 A3 2.05768 0.00001 0.00000 0.00114 0.00114 2.05881 A4 2.11763 0.00003 0.00000 -0.00091 -0.00091 2.11672 A5 2.12414 -0.00004 0.00000 -0.00022 -0.00022 2.12393 A6 2.04134 0.00001 0.00000 0.00112 0.00112 2.04246 A7 2.05200 0.00004 0.00000 -0.00092 -0.00092 2.05108 A8 2.10443 -0.00005 0.00000 -0.00075 -0.00075 2.10368 A9 2.12020 -0.00001 0.00000 0.00147 0.00147 2.12167 A10 2.12203 -0.00001 0.00000 0.00047 0.00046 2.12250 A11 2.04154 0.00000 0.00000 0.00069 0.00069 2.04224 A12 2.11945 0.00001 0.00000 -0.00116 -0.00116 2.11829 A13 2.10874 -0.00004 0.00000 -0.00005 -0.00005 2.10868 A14 2.05268 0.00001 0.00000 0.00103 0.00103 2.05371 A15 2.12177 0.00002 0.00000 -0.00098 -0.00098 2.12079 A16 2.06117 0.00007 0.00000 0.00090 0.00089 2.06207 A17 2.10311 0.00006 0.00000 -0.00078 -0.00077 2.10233 A18 2.11147 -0.00014 0.00000 -0.00032 -0.00032 2.11115 A19 2.16705 -0.00004 0.00000 -0.00197 -0.00197 2.16508 A20 2.12898 0.00011 0.00000 0.00061 0.00060 2.12958 A21 1.68832 -0.00040 0.00000 -0.00227 -0.00227 1.68605 A22 1.97722 -0.00004 0.00000 0.00173 0.00174 1.97896 A23 1.41712 0.00016 0.00000 0.00779 0.00779 1.42490 A24 1.73215 0.00002 0.00000 -0.00784 -0.00784 1.72431 A25 2.12989 -0.00013 0.00000 -0.00029 -0.00029 2.12960 A26 2.14326 0.00012 0.00000 0.00087 0.00087 2.14413 A27 1.71365 -0.00011 0.00000 -0.00008 -0.00009 1.71356 A28 1.94942 -0.00001 0.00000 0.00025 0.00025 1.94967 A29 1.80585 0.00035 0.00000 0.00295 0.00295 1.80881 A30 1.51139 -0.00014 0.00000 -0.00523 -0.00522 1.50617 A31 1.68027 0.00045 0.00000 0.00184 0.00183 1.68210 A32 1.74030 -0.00005 0.00000 -0.00259 -0.00259 1.73771 A33 2.25473 -0.00019 0.00000 0.00168 0.00169 2.25641 A34 2.13434 0.00013 0.00000 0.00163 0.00161 2.13596 D1 3.13125 -0.00001 0.00000 -0.00039 -0.00039 3.13086 D2 -0.02370 0.00001 0.00000 -0.00086 -0.00086 -0.02456 D3 -0.00842 0.00001 0.00000 -0.00017 -0.00017 -0.00859 D4 3.11981 0.00003 0.00000 -0.00064 -0.00064 3.11917 D5 -0.00430 0.00000 0.00000 -0.00172 -0.00172 -0.00602 D6 3.13887 0.00001 0.00000 -0.00144 -0.00144 3.13743 D7 3.13545 -0.00002 0.00000 -0.00194 -0.00194 3.13351 D8 -0.00457 -0.00001 0.00000 -0.00165 -0.00165 -0.00622 D9 0.03229 0.00000 0.00000 0.00468 0.00468 0.03697 D10 3.04443 -0.00007 0.00000 0.00292 0.00292 3.04735 D11 -3.12211 0.00002 0.00000 0.00422 0.00422 -3.11789 D12 -0.10996 -0.00005 0.00000 0.00245 0.00245 -0.10751 D13 -0.01303 0.00002 0.00000 0.00349 0.00349 -0.00954 D14 -3.13530 0.00001 0.00000 0.00342 0.00342 -3.13188 D15 -3.03366 0.00010 0.00000 0.00525 0.00525 -3.02842 D16 0.12725 0.00009 0.00000 0.00517 0.00518 0.13243 D17 -0.01373 -0.00001 0.00000 -0.00583 -0.00583 -0.01956 D18 -3.02523 0.00005 0.00000 -0.00402 -0.00402 -3.02925 D19 3.00575 -0.00009 0.00000 -0.00776 -0.00777 2.99798 D20 -0.00575 -0.00004 0.00000 -0.00595 -0.00596 -0.01171 D21 -0.03337 -0.00008 0.00000 0.00251 0.00251 -0.03086 D22 -2.77725 0.00001 0.00000 -0.00018 -0.00018 -2.77743 D23 1.91381 0.00023 0.00000 0.00601 0.00600 1.91981 D24 -3.04921 0.00000 0.00000 0.00451 0.00451 -3.04470 D25 0.49010 0.00009 0.00000 0.00182 0.00182 0.49192 D26 -1.10204 0.00031 0.00000 0.00801 0.00801 -1.09403 D27 0.02276 -0.00001 0.00000 0.00032 0.00032 0.02308 D28 -3.12047 -0.00002 0.00000 0.00002 0.00002 -3.12045 D29 -3.13902 0.00000 0.00000 0.00042 0.00042 -3.13860 D30 0.00094 -0.00001 0.00000 0.00012 0.00012 0.00106 D31 2.87388 0.00016 0.00000 -0.00112 -0.00113 2.87275 D32 -0.10645 -0.00013 0.00000 -0.00421 -0.00421 -0.11067 D33 -1.94487 0.00009 0.00000 0.00668 0.00667 -1.93819 D34 -0.40092 0.00010 0.00000 -0.00285 -0.00285 -0.40377 D35 2.90193 -0.00019 0.00000 -0.00593 -0.00594 2.89599 D36 1.06351 0.00003 0.00000 0.00496 0.00495 1.06846 D37 -0.91407 -0.00027 0.00000 -0.00591 -0.00590 -0.91997 D38 1.24377 -0.00026 0.00000 -0.00736 -0.00735 1.23642 D39 -3.07872 -0.00028 0.00000 -0.00394 -0.00396 -3.08268 D40 0.93796 0.00002 0.00000 -0.00591 -0.00591 0.93205 D41 -3.04867 -0.00005 0.00000 -0.00431 -0.00431 -3.05298 D42 3.13422 -0.00004 0.00000 -0.00523 -0.00523 3.12900 D43 -0.85241 -0.00012 0.00000 -0.00362 -0.00362 -0.85603 D44 -1.20290 -0.00008 0.00000 -0.00610 -0.00611 -1.20901 D45 1.09365 -0.00015 0.00000 -0.00450 -0.00450 1.08915 D46 -0.01485 0.00045 0.00000 0.00641 0.00641 -0.00844 D47 -1.89932 0.00018 0.00000 0.00761 0.00761 -1.89171 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.020384 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy=-2.853606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070440 0.384957 -0.439009 2 6 0 -2.130293 1.255641 0.000909 3 6 0 -0.603454 -0.638592 0.589797 4 6 0 -1.647840 -1.524390 0.081804 5 6 0 -2.820891 -1.040177 -0.392673 6 1 0 -4.025034 0.722887 -0.835875 7 1 0 -2.295377 2.333110 -0.034905 8 1 0 -1.449515 -2.594827 0.118176 9 1 0 -3.607007 -1.703749 -0.753398 10 6 0 -0.862760 0.797676 0.557800 11 6 0 0.115066 1.698760 0.893355 12 1 0 0.967221 1.464070 1.520921 13 1 0 0.025289 2.755054 0.667086 14 6 0 0.624249 -1.138765 0.941258 15 1 0 0.851445 -2.195194 0.883008 16 1 0 1.302087 -0.618775 1.610179 17 16 0 1.879436 -0.205024 -0.810486 18 8 0 1.452900 1.166705 -0.601126 19 8 0 3.144808 -0.808601 -0.543429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354804 0.000000 3 C 2.862187 2.503227 0.000000 4 C 2.437344 2.822743 1.460629 0.000000 5 C 1.447559 2.429529 2.458362 1.354858 0.000000 6 H 1.087634 2.138709 3.948844 3.397564 2.180546 7 H 2.135257 1.090630 3.476186 3.913213 3.432671 8 H 3.437581 3.911945 2.182911 1.089261 2.135082 9 H 2.179320 3.392293 3.458332 2.137304 1.090151 10 C 2.457197 1.458252 1.459839 2.496981 2.848750 11 C 3.694417 2.456512 2.464069 3.762333 4.216098 12 H 4.616114 3.456656 2.784815 4.223801 4.927766 13 H 4.052696 2.708979 3.452264 4.632015 4.860824 14 C 4.228191 3.768945 1.371479 2.459626 3.695684 15 H 4.877098 4.645118 2.150747 2.708935 4.055549 16 H 4.932103 4.228998 2.161634 3.443565 4.603036 17 S 4.998734 4.343942 2.883316 3.870218 4.792194 18 O 4.593258 3.634506 2.984290 4.162088 4.814465 19 O 6.329676 5.690702 3.919512 4.885975 5.972095 6 7 8 9 10 6 H 0.000000 7 H 2.495212 0.000000 8 H 4.307056 5.002348 0.000000 9 H 2.463759 4.304978 2.491673 0.000000 10 C 3.456573 2.182028 3.470825 3.937926 0.000000 11 C 4.591621 2.659756 4.635052 5.304968 1.371384 12 H 5.570138 3.717576 4.927773 6.010920 2.172674 13 H 4.774276 2.460959 5.576520 5.923873 2.152185 14 C 5.314112 4.640154 2.664222 4.592885 2.471446 15 H 5.937154 5.590223 2.457456 4.774634 3.464323 16 H 6.013439 4.935755 3.701645 5.555436 2.792919 17 S 5.976991 4.946990 4.201843 5.687749 3.224477 18 O 5.500895 3.966193 4.805261 5.819395 2.615640 19 O 7.337412 6.302742 4.973543 6.814131 4.455719 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.083980 1.811880 0.000000 14 C 2.883247 2.688566 3.949146 0.000000 15 H 3.962984 3.716255 5.023357 1.082152 0.000000 16 H 2.700708 2.111479 3.728587 1.085039 1.793588 17 S 3.104911 3.008898 3.792511 2.348611 2.808107 18 O 2.075177 2.197133 2.483805 2.894962 3.723811 19 O 4.186950 3.764101 4.888393 2.943896 3.035932 16 17 18 19 16 H 0.000000 17 S 2.522725 0.000000 18 O 2.846147 1.451690 0.000000 19 O 2.840719 1.427162 2.601483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005666 0.256297 -0.608566 2 6 0 -2.129435 1.191063 -0.168196 3 6 0 -0.583759 -0.597431 0.655407 4 6 0 -1.558580 -1.555980 0.141261 5 6 0 -2.711150 -1.151507 -0.444934 6 1 0 -3.940904 0.528778 -1.092334 7 1 0 -2.328533 2.256301 -0.291082 8 1 0 -1.326624 -2.612867 0.266468 9 1 0 -3.446542 -1.868377 -0.810619 10 6 0 -0.889397 0.822065 0.504595 11 6 0 0.030721 1.781520 0.841526 12 1 0 0.843995 1.623627 1.540627 13 1 0 -0.079124 2.815653 0.535721 14 6 0 0.632531 -1.024034 1.124024 15 1 0 0.899469 -2.072258 1.156042 16 1 0 1.243152 -0.433596 1.799179 17 16 0 1.975439 -0.163053 -0.599717 18 8 0 1.488262 1.201956 -0.517164 19 8 0 3.238799 -0.697002 -0.205240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952882 0.6931503 0.5925433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2618547962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001997 -0.000040 0.000837 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) = -0.365860261900E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408541 0.000599661 0.000197307 2 6 -0.000586506 -0.000361527 -0.000252046 3 6 -0.000107861 0.000376917 0.000140326 4 6 -0.000767651 0.000057905 -0.000295891 5 6 0.000607788 -0.000436322 0.000193404 6 1 0.000019341 0.000004846 -0.000030511 7 1 -0.000012113 -0.000009826 0.000026274 8 1 -0.000035805 0.000001376 0.000050000 9 1 0.000016623 0.000001868 -0.000009876 10 6 0.000920263 0.000402879 0.000080400 11 6 -0.000661168 -0.000457232 0.000304067 12 1 0.000003283 -0.000154069 -0.000088607 13 1 0.000031752 -0.000049688 0.000159801 14 6 -0.000073127 0.000261709 0.000003245 15 1 -0.000152611 -0.000214636 0.000102067 16 1 0.000150724 -0.000117417 0.000074590 17 16 0.001159699 -0.001213068 -0.000175268 18 8 -0.000864933 0.001201523 -0.000575452 19 8 -0.000056236 0.000105104 0.000096170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213068 RMS 0.000418120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291209 RMS 0.000210202 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03377 -0.00143 0.00878 0.00980 0.01150 Eigenvalues --- 0.01213 0.01444 0.01963 0.02182 0.02308 Eigenvalues --- 0.02599 0.02757 0.02900 0.03023 0.03758 Eigenvalues --- 0.04367 0.04977 0.05654 0.06888 0.07078 Eigenvalues --- 0.07341 0.09654 0.09989 0.10412 0.10948 Eigenvalues --- 0.11070 0.11147 0.12423 0.13687 0.15135 Eigenvalues --- 0.15414 0.15608 0.16532 0.25430 0.25526 Eigenvalues --- 0.26067 0.26215 0.26308 0.26987 0.27582 Eigenvalues --- 0.27902 0.28072 0.28453 0.38888 0.42075 Eigenvalues --- 0.47476 0.49629 0.51407 0.52152 0.56255 Eigenvalues --- 0.68692 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D38 D25 1 -0.70431 -0.27280 0.20605 -0.17881 0.17187 D22 A23 D37 D31 D39 1 0.16885 0.16617 -0.14829 -0.14291 -0.13839 RFO step: Lambda0=3.238256708D-07 Lambda=-1.55521262D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.09650331 RMS(Int)= 0.00336563 Iteration 2 RMS(Cart)= 0.00478571 RMS(Int)= 0.00108068 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00108066 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56021 -0.00061 0.00000 -0.02338 -0.02289 2.53732 R2 2.73549 0.00023 0.00000 0.01977 0.02073 2.75622 R3 2.05533 0.00000 0.00000 -0.00039 -0.00039 2.05494 R4 2.06099 -0.00001 0.00000 0.00056 0.00056 2.06156 R5 2.75570 0.00015 0.00000 0.02110 0.02064 2.77634 R6 2.76019 0.00025 0.00000 0.02518 0.02472 2.78491 R7 2.75870 -0.00020 0.00000 -0.00235 -0.00343 2.75526 R8 2.59172 0.00014 0.00000 -0.02393 -0.02468 2.56704 R9 2.56031 -0.00066 0.00000 -0.02479 -0.02434 2.53597 R10 2.05841 -0.00001 0.00000 0.00048 0.00048 2.05888 R11 2.06009 -0.00001 0.00000 0.00017 0.00017 2.06026 R12 2.59154 -0.00083 0.00000 -0.03326 -0.03263 2.55891 R13 2.04849 -0.00002 0.00000 -0.00430 -0.00430 2.04419 R14 2.04843 -0.00008 0.00000 0.00169 0.00169 2.05011 R15 3.92152 0.00028 0.00000 0.06266 0.06236 3.98387 R16 2.04497 0.00017 0.00000 -0.00581 -0.00581 2.03916 R17 2.05043 0.00008 0.00000 -0.00595 -0.00595 2.04447 R18 4.43823 0.00032 0.00000 0.19173 0.19210 4.63033 R19 2.74330 0.00129 0.00000 0.00439 0.00451 2.74780 R20 2.69695 -0.00008 0.00000 -0.01251 -0.01251 2.68443 A1 2.09750 0.00006 0.00000 -0.00086 -0.00134 2.09616 A2 2.12687 -0.00004 0.00000 0.00564 0.00587 2.13274 A3 2.05881 -0.00003 0.00000 -0.00479 -0.00455 2.05426 A4 2.11672 -0.00002 0.00000 0.00379 0.00474 2.12146 A5 2.12393 0.00003 0.00000 0.00392 0.00200 2.12593 A6 2.04246 -0.00001 0.00000 -0.00772 -0.00676 2.03571 A7 2.05108 0.00001 0.00000 -0.00728 -0.00887 2.04220 A8 2.10368 0.00006 0.00000 -0.01221 -0.00918 2.09450 A9 2.12167 -0.00006 0.00000 0.02036 0.01886 2.14053 A10 2.12250 -0.00003 0.00000 0.00514 0.00324 2.12573 A11 2.04224 0.00003 0.00000 -0.00926 -0.00833 2.03391 A12 2.11829 0.00000 0.00000 0.00396 0.00491 2.12320 A13 2.10868 0.00003 0.00000 0.00039 -0.00013 2.10855 A14 2.05371 -0.00001 0.00000 -0.00556 -0.00531 2.04840 A15 2.12079 -0.00002 0.00000 0.00518 0.00543 2.12622 A16 2.06207 -0.00010 0.00000 -0.00419 -0.00701 2.05505 A17 2.10233 -0.00004 0.00000 -0.00866 -0.00613 2.09620 A18 2.11115 0.00015 0.00000 0.00818 0.00778 2.11892 A19 2.16508 -0.00001 0.00000 -0.00394 -0.00485 2.16023 A20 2.12958 -0.00002 0.00000 0.00493 0.00245 2.13202 A21 1.68605 0.00010 0.00000 -0.01604 -0.01650 1.66955 A22 1.97896 0.00003 0.00000 0.00776 0.00916 1.98812 A23 1.42490 0.00001 0.00000 0.08795 0.08750 1.51241 A24 1.72431 -0.00009 0.00000 -0.13058 -0.13039 1.59391 A25 2.12960 -0.00003 0.00000 0.00578 0.00593 2.13552 A26 2.14413 0.00000 0.00000 0.02032 0.01730 2.16142 A27 1.71356 0.00011 0.00000 0.01174 0.01003 1.72359 A28 1.94967 -0.00003 0.00000 0.00779 0.00589 1.95556 A29 1.80881 -0.00001 0.00000 0.00364 0.00411 1.81292 A30 1.50617 0.00005 0.00000 -0.11285 -0.11129 1.39488 A31 1.68210 -0.00021 0.00000 0.00586 0.00497 1.68707 A32 1.73771 0.00010 0.00000 -0.02887 -0.02908 1.70864 A33 2.25641 0.00011 0.00000 0.03049 0.03158 2.28800 A34 2.13596 -0.00026 0.00000 -0.02086 -0.02260 2.11336 D1 3.13086 0.00005 0.00000 -0.02011 -0.01971 3.11115 D2 -0.02456 0.00006 0.00000 -0.02107 -0.02101 -0.04557 D3 -0.00859 0.00003 0.00000 -0.01391 -0.01371 -0.02230 D4 3.11917 0.00004 0.00000 -0.01487 -0.01500 3.10417 D5 -0.00602 -0.00001 0.00000 -0.04325 -0.04353 -0.04955 D6 3.13743 -0.00003 0.00000 -0.05072 -0.05081 3.08662 D7 3.13351 0.00001 0.00000 -0.04920 -0.04925 3.08425 D8 -0.00622 -0.00001 0.00000 -0.05667 -0.05654 -0.06276 D9 0.03697 -0.00006 0.00000 0.11834 0.11879 0.15576 D10 3.04735 0.00005 0.00000 0.07908 0.07987 3.12723 D11 -3.11789 -0.00004 0.00000 0.11750 0.11764 -3.00025 D12 -0.10751 0.00007 0.00000 0.07824 0.07872 -0.02879 D13 -0.00954 0.00007 0.00000 0.09190 0.09227 0.08273 D14 -3.13188 0.00005 0.00000 0.10067 0.10066 -3.03122 D15 -3.02842 0.00001 0.00000 0.08248 0.08345 -2.94496 D16 0.13243 -0.00001 0.00000 0.09125 0.09184 0.22427 D17 -0.01956 -0.00001 0.00000 -0.14925 -0.14904 -0.16860 D18 -3.02925 -0.00010 0.00000 -0.10846 -0.10848 -3.13772 D19 2.99798 0.00006 0.00000 -0.14219 -0.14214 2.85584 D20 -0.01171 -0.00003 0.00000 -0.10140 -0.10157 -0.11328 D21 -0.03086 -0.00016 0.00000 0.08553 0.08539 0.05453 D22 -2.77743 0.00003 0.00000 -0.02372 -0.02486 -2.80229 D23 1.91981 -0.00010 0.00000 0.10098 0.10045 2.02026 D24 -3.04470 -0.00022 0.00000 0.07782 0.07818 -2.96652 D25 0.49192 -0.00003 0.00000 -0.03144 -0.03207 0.45985 D26 -1.09403 -0.00017 0.00000 0.09327 0.09324 -1.00079 D27 0.02308 -0.00006 0.00000 0.00542 0.00544 0.02851 D28 -3.12045 -0.00004 0.00000 0.01317 0.01304 -3.10741 D29 -3.13860 -0.00004 0.00000 -0.00387 -0.00353 3.14106 D30 0.00106 -0.00002 0.00000 0.00388 0.00407 0.00513 D31 2.87275 0.00005 0.00000 0.04780 0.04773 2.92048 D32 -0.11067 0.00008 0.00000 -0.02473 -0.02489 -0.13556 D33 -1.93819 0.00013 0.00000 0.14313 0.14200 -1.79620 D34 -0.40377 0.00014 0.00000 0.00644 0.00619 -0.39758 D35 2.89599 0.00017 0.00000 -0.06608 -0.06643 2.82956 D36 1.06846 0.00022 0.00000 0.10178 0.10046 1.16892 D37 -0.91997 -0.00023 0.00000 -0.08033 -0.07809 -0.99806 D38 1.23642 -0.00024 0.00000 -0.07907 -0.07679 1.15963 D39 -3.08268 -0.00021 0.00000 -0.04942 -0.05336 -3.13604 D40 0.93205 -0.00021 0.00000 -0.08633 -0.08746 0.84459 D41 -3.05298 -0.00013 0.00000 -0.06083 -0.06120 -3.11417 D42 3.12900 -0.00019 0.00000 -0.07403 -0.07535 3.05365 D43 -0.85603 -0.00011 0.00000 -0.04853 -0.04909 -0.90512 D44 -1.20901 -0.00021 0.00000 -0.09246 -0.09347 -1.30248 D45 1.08915 -0.00013 0.00000 -0.06696 -0.06721 1.02194 D46 -0.00844 0.00015 0.00000 0.07774 0.07632 0.06788 D47 -1.89171 0.00016 0.00000 0.09974 0.09934 -1.79237 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.322941 0.001800 NO RMS Displacement 0.097312 0.001200 NO Predicted change in Energy=-5.576218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033359 0.391229 -0.489196 2 6 0 -2.081813 1.243282 -0.075210 3 6 0 -0.607923 -0.661665 0.615906 4 6 0 -1.702612 -1.540454 0.167347 5 6 0 -2.845015 -1.046823 -0.334802 6 1 0 -3.956145 0.733401 -0.951671 7 1 0 -2.185583 2.321536 -0.204529 8 1 0 -1.547539 -2.611984 0.289069 9 1 0 -3.667441 -1.695314 -0.637624 10 6 0 -0.858881 0.774371 0.590400 11 6 0 0.086215 1.662858 0.979017 12 1 0 0.906394 1.417637 1.640331 13 1 0 0.037625 2.712531 0.709249 14 6 0 0.611564 -1.187437 0.901763 15 1 0 0.835099 -2.234444 0.766779 16 1 0 1.355959 -0.688104 1.507590 17 16 0 1.916222 -0.077527 -0.850315 18 8 0 1.411819 1.265145 -0.611266 19 8 0 3.175305 -0.667473 -0.559444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342692 0.000000 3 C 2.865760 2.505757 0.000000 4 C 2.435844 2.819896 1.473709 0.000000 5 C 1.458528 2.427848 2.461051 1.341980 0.000000 6 H 1.087427 2.131029 3.951467 3.391316 2.187312 7 H 2.127404 1.090928 3.472984 3.909798 3.434773 8 H 3.439861 3.909121 2.189393 1.089514 2.126591 9 H 2.185807 3.386130 3.464162 2.128970 1.090241 10 C 2.457780 1.469176 1.458023 2.499854 2.849119 11 C 3.674838 2.446994 2.452974 3.757647 4.202451 12 H 4.594569 3.450052 2.768773 4.210332 4.903854 13 H 4.031831 2.695568 3.436662 4.627090 4.851020 14 C 4.208613 3.757280 1.358418 2.453446 3.673800 15 H 4.841136 4.616481 2.139791 2.698317 4.020841 16 H 4.941481 4.248974 2.156996 3.446391 4.601225 17 S 4.984826 4.281309 2.976966 4.033825 4.886171 18 O 4.531914 3.534586 3.049247 4.263485 4.852038 19 O 6.298674 5.614513 3.961603 5.008432 6.036442 6 7 8 9 10 6 H 0.000000 7 H 2.493047 0.000000 8 H 4.304929 4.999036 0.000000 9 H 2.465894 4.303320 2.488579 0.000000 10 C 3.460160 2.187641 3.468782 3.936420 0.000000 11 C 4.575163 2.644940 4.628115 5.289686 1.354118 12 H 5.552561 3.712259 4.907703 5.983270 2.152288 13 H 4.756659 2.435267 5.571333 5.913601 2.138764 14 C 5.290444 4.621776 2.658281 4.575755 2.471406 15 H 5.892129 5.552019 2.459209 4.747196 3.457404 16 H 6.023876 4.952960 3.690042 5.554365 2.808129 17 S 5.928960 4.795555 4.440642 5.817195 3.240769 18 O 5.404967 3.771300 4.959893 5.879107 2.615519 19 O 7.278315 6.148111 5.177485 6.919953 4.435731 11 12 13 14 15 11 C 0.000000 12 H 1.081741 0.000000 13 H 1.084873 1.816156 0.000000 14 C 2.899334 2.723751 3.946672 0.000000 15 H 3.974271 3.755778 5.011170 1.079079 0.000000 16 H 2.723722 2.157284 3.733587 1.081889 1.792000 17 S 3.118384 3.075481 3.707531 2.450267 2.904498 18 O 2.108175 2.312660 2.393135 2.990790 3.805093 19 O 4.164106 3.786113 4.783204 2.996374 3.113010 16 17 18 19 16 H 0.000000 17 S 2.499283 0.000000 18 O 2.882335 1.454075 0.000000 19 O 2.753738 1.420540 2.616788 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948471 0.385012 -0.666655 2 6 0 -2.026853 1.239154 -0.193490 3 6 0 -0.625382 -0.661098 0.645401 4 6 0 -1.687136 -1.541809 0.126900 5 6 0 -2.782802 -1.051044 -0.472746 6 1 0 -3.829391 0.723859 -1.206709 7 1 0 -2.112668 2.315464 -0.349424 8 1 0 -1.549534 -2.611813 0.279211 9 1 0 -3.583108 -1.700369 -0.828432 10 6 0 -0.863681 0.775597 0.575029 11 6 0 0.053764 1.665745 1.021761 12 1 0 0.817330 1.427960 1.750175 13 1 0 0.033876 2.710660 0.730712 14 6 0 0.564022 -1.188299 1.036139 15 1 0 0.790354 -2.238762 0.937589 16 1 0 1.261541 -0.682244 1.690250 17 16 0 2.010834 -0.117131 -0.626131 18 8 0 1.498313 1.232344 -0.451278 19 8 0 3.238872 -0.708621 -0.226137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9644906 0.6850888 0.5898925 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6412790005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 -0.032884 0.003127 0.011717 Ang= -4.02 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) = -0.207716165056E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005953380 -0.009370013 -0.003318908 2 6 0.007503939 0.005314003 0.005349245 3 6 -0.007822223 -0.007457166 -0.001522665 4 6 0.011025572 -0.002060475 0.004269416 5 6 -0.009854954 0.006552617 -0.003487646 6 1 -0.000227058 -0.000328565 -0.000278439 7 1 -0.000001820 0.000192875 0.000852928 8 1 0.000488050 -0.000073273 -0.000220183 9 1 -0.000066552 0.000293413 -0.000520321 10 6 -0.008553279 -0.000374748 -0.006996752 11 6 0.005130594 0.008838841 0.002659334 12 1 0.001614745 0.000235657 -0.000837074 13 1 -0.001111451 0.001087400 0.003493878 14 6 0.003678711 0.000251061 0.001863548 15 1 -0.000167630 -0.001775551 0.001335046 16 1 0.000434415 0.000228656 0.001172130 17 16 -0.005786668 0.009549084 -0.001565689 18 8 0.007656191 -0.011240380 -0.002581436 19 8 0.002012799 0.000136565 0.000333589 ------------------------------------------------------------------- Cartesian Forces: Max 0.011240380 RMS 0.004706815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011399412 RMS 0.002459901 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03421 0.00180 0.00877 0.01136 0.01156 Eigenvalues --- 0.01213 0.01553 0.01966 0.02245 0.02326 Eigenvalues --- 0.02602 0.02753 0.02888 0.03022 0.03755 Eigenvalues --- 0.04365 0.04953 0.05657 0.06880 0.07063 Eigenvalues --- 0.07300 0.09620 0.09966 0.10383 0.10948 Eigenvalues --- 0.11068 0.11148 0.12609 0.13486 0.15119 Eigenvalues --- 0.15393 0.15560 0.16463 0.25429 0.25526 Eigenvalues --- 0.26079 0.26248 0.26306 0.26996 0.27603 Eigenvalues --- 0.27907 0.28072 0.28869 0.39040 0.42282 Eigenvalues --- 0.47477 0.49582 0.51355 0.52196 0.56227 Eigenvalues --- 0.68990 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D25 D22 1 0.71332 0.31130 -0.20655 -0.17933 -0.17495 A23 D31 D38 D34 D37 1 -0.15295 0.15179 0.15035 0.13459 0.12918 RFO step: Lambda0=2.064266615D-04 Lambda=-3.00987620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04025198 RMS(Int)= 0.00105589 Iteration 2 RMS(Cart)= 0.00114663 RMS(Int)= 0.00030094 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00030093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53732 0.01022 0.00000 0.02667 0.02672 2.56404 R2 2.75622 -0.00324 0.00000 -0.02192 -0.02182 2.73440 R3 2.05494 0.00021 0.00000 0.00041 0.00041 2.05535 R4 2.06156 0.00009 0.00000 -0.00061 -0.00061 2.06095 R5 2.77634 -0.00189 0.00000 -0.02118 -0.02124 2.75510 R6 2.78491 -0.00272 0.00000 -0.02556 -0.02560 2.75930 R7 2.75526 0.00542 0.00000 0.01285 0.01281 2.76808 R8 2.56704 0.00491 0.00000 0.02288 0.02273 2.58977 R9 2.53597 0.01060 0.00000 0.02824 0.02829 2.56426 R10 2.05888 0.00012 0.00000 -0.00066 -0.00066 2.05822 R11 2.06026 0.00002 0.00000 -0.00062 -0.00062 2.05964 R12 2.55891 0.01140 0.00000 0.02853 0.02873 2.58765 R13 2.04419 0.00066 0.00000 0.00346 0.00346 2.04766 R14 2.05011 0.00023 0.00000 -0.00207 -0.00207 2.04804 R15 3.98387 0.00413 0.00000 -0.00564 -0.00572 3.97815 R16 2.03916 0.00152 0.00000 0.00500 0.00500 2.04417 R17 2.04447 0.00106 0.00000 0.00398 0.00398 2.04846 R18 4.63033 0.00236 0.00000 -0.11672 -0.11668 4.51366 R19 2.74780 -0.00915 0.00000 -0.00856 -0.00861 2.73920 R20 2.68443 0.00180 0.00000 0.01028 0.01028 2.69471 A1 2.09616 -0.00013 0.00000 0.00205 0.00194 2.09810 A2 2.13274 0.00048 0.00000 -0.00669 -0.00663 2.12611 A3 2.05426 -0.00035 0.00000 0.00465 0.00471 2.05896 A4 2.12146 0.00046 0.00000 -0.00444 -0.00431 2.11715 A5 2.12593 -0.00007 0.00000 -0.00204 -0.00233 2.12359 A6 2.03571 -0.00038 0.00000 0.00659 0.00672 2.04243 A7 2.04220 0.00104 0.00000 0.00737 0.00721 2.04941 A8 2.09450 0.00070 0.00000 0.01046 0.01071 2.10521 A9 2.14053 -0.00175 0.00000 -0.01792 -0.01802 2.12252 A10 2.12573 -0.00019 0.00000 -0.00289 -0.00313 2.12261 A11 2.03391 -0.00025 0.00000 0.00809 0.00821 2.04212 A12 2.12320 0.00044 0.00000 -0.00513 -0.00501 2.11819 A13 2.10855 -0.00055 0.00000 -0.00029 -0.00039 2.10816 A14 2.04840 -0.00015 0.00000 0.00591 0.00596 2.05436 A15 2.12622 0.00070 0.00000 -0.00561 -0.00556 2.12066 A16 2.05505 0.00009 0.00000 0.00443 0.00383 2.05889 A17 2.09620 0.00084 0.00000 0.00923 0.00934 2.10555 A18 2.11892 -0.00086 0.00000 -0.00888 -0.00883 2.11010 A19 2.16023 0.00056 0.00000 0.00126 0.00058 2.16081 A20 2.13202 0.00036 0.00000 0.00662 0.00575 2.13777 A21 1.66955 -0.00165 0.00000 -0.01522 -0.01492 1.65463 A22 1.98812 -0.00097 0.00000 -0.01134 -0.01086 1.97725 A23 1.51241 -0.00124 0.00000 -0.04946 -0.04979 1.46262 A24 1.59391 0.00363 0.00000 0.11032 0.10996 1.70387 A25 2.13552 -0.00092 0.00000 -0.00826 -0.00844 2.12709 A26 2.16142 0.00078 0.00000 -0.00547 -0.00649 2.15493 A27 1.72359 -0.00045 0.00000 0.00207 0.00163 1.72522 A28 1.95556 -0.00011 0.00000 -0.00133 -0.00199 1.95357 A29 1.81292 0.00136 0.00000 -0.00100 -0.00091 1.81201 A30 1.39488 0.00031 0.00000 0.05886 0.05930 1.45418 A31 1.68707 0.00156 0.00000 0.00316 0.00310 1.69017 A32 1.70864 0.00028 0.00000 0.01450 0.01461 1.72325 A33 2.28800 -0.00218 0.00000 -0.02967 -0.02956 2.25844 A34 2.11336 0.00219 0.00000 0.00412 0.00384 2.11720 D1 3.11115 0.00005 0.00000 0.01327 0.01354 3.12468 D2 -0.04557 0.00044 0.00000 0.02302 0.02312 -0.02245 D3 -0.02230 0.00010 0.00000 0.01134 0.01149 -0.01080 D4 3.10417 0.00050 0.00000 0.02109 0.02108 3.12525 D5 -0.04955 0.00018 0.00000 0.00982 0.00974 -0.03981 D6 3.08662 0.00024 0.00000 0.01140 0.01137 3.09799 D7 3.08425 0.00013 0.00000 0.01161 0.01166 3.09591 D8 -0.06276 0.00019 0.00000 0.01319 0.01328 -0.04948 D9 0.15576 -0.00119 0.00000 -0.05704 -0.05688 0.09888 D10 3.12723 -0.00083 0.00000 -0.02697 -0.02648 3.10075 D11 -3.00025 -0.00081 0.00000 -0.04783 -0.04778 -3.04803 D12 -0.02879 -0.00045 0.00000 -0.01776 -0.01737 -0.04616 D13 0.08273 -0.00059 0.00000 -0.02701 -0.02680 0.05593 D14 -3.03122 -0.00060 0.00000 -0.02989 -0.02983 -3.06105 D15 -2.94496 -0.00044 0.00000 -0.02498 -0.02464 -2.96960 D16 0.22427 -0.00045 0.00000 -0.02786 -0.02767 0.19660 D17 -0.16860 0.00107 0.00000 0.05596 0.05603 -0.11257 D18 -3.13772 0.00054 0.00000 0.02359 0.02366 -3.11406 D19 2.85584 0.00109 0.00000 0.05594 0.05589 2.91174 D20 -0.11328 0.00056 0.00000 0.02357 0.02353 -0.08975 D21 0.05453 -0.00063 0.00000 -0.03569 -0.03571 0.01882 D22 -2.80229 0.00050 0.00000 0.03300 0.03264 -2.76965 D23 2.02026 0.00035 0.00000 -0.03895 -0.03926 1.98100 D24 -2.96652 -0.00067 0.00000 -0.03539 -0.03527 -3.00178 D25 0.45985 0.00046 0.00000 0.03330 0.03309 0.49294 D26 -1.00079 0.00031 0.00000 -0.03865 -0.03881 -1.03960 D27 0.02851 -0.00012 0.00000 -0.00731 -0.00730 0.02121 D28 -3.10741 -0.00018 0.00000 -0.00899 -0.00903 -3.11644 D29 3.14106 -0.00012 0.00000 -0.00407 -0.00393 3.13712 D30 0.00513 -0.00018 0.00000 -0.00576 -0.00566 -0.00053 D31 2.92048 0.00057 0.00000 0.01473 0.01456 2.93505 D32 -0.13556 0.00135 0.00000 0.06772 0.06778 -0.06778 D33 -1.79620 -0.00198 0.00000 -0.05501 -0.05534 -1.85153 D34 -0.39758 0.00103 0.00000 0.04733 0.04719 -0.35039 D35 2.82956 0.00182 0.00000 0.10032 0.10041 2.92997 D36 1.16892 -0.00151 0.00000 -0.02241 -0.02271 1.14621 D37 -0.99806 -0.00043 0.00000 -0.00664 -0.00659 -1.00465 D38 1.15963 0.00004 0.00000 -0.00927 -0.00813 1.15150 D39 -3.13604 -0.00113 0.00000 -0.02652 -0.02780 3.11934 D40 0.84459 0.00222 0.00000 0.02963 0.02970 0.87429 D41 -3.11417 0.00048 0.00000 0.00362 0.00383 -3.11035 D42 3.05365 0.00153 0.00000 0.02108 0.02079 3.07444 D43 -0.90512 -0.00020 0.00000 -0.00493 -0.00508 -0.91019 D44 -1.30248 0.00135 0.00000 0.03142 0.03113 -1.27135 D45 1.02194 -0.00039 0.00000 0.00541 0.00526 1.02720 D46 0.06788 0.00035 0.00000 -0.00447 -0.00456 0.06332 D47 -1.79237 -0.00068 0.00000 -0.01615 -0.01609 -1.80845 Item Value Threshold Converged? Maximum Force 0.011399 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.129848 0.001800 NO RMS Displacement 0.040056 0.001200 NO Predicted change in Energy=-1.526778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049689 0.384730 -0.478913 2 6 0 -2.098419 1.251620 -0.049293 3 6 0 -0.609558 -0.655590 0.598773 4 6 0 -1.681042 -1.535606 0.140995 5 6 0 -2.842354 -1.042227 -0.358242 6 1 0 -3.979864 0.729111 -0.925177 7 1 0 -2.229329 2.330027 -0.145842 8 1 0 -1.516640 -2.607749 0.239791 9 1 0 -3.650085 -1.700474 -0.677913 10 6 0 -0.861394 0.787048 0.566755 11 6 0 0.105201 1.678280 0.949438 12 1 0 0.953207 1.417686 1.571618 13 1 0 0.024182 2.742154 0.759229 14 6 0 0.625093 -1.162518 0.909872 15 1 0 0.851324 -2.215783 0.811974 16 1 0 1.336278 -0.653481 1.550298 17 16 0 1.892524 -0.141797 -0.838497 18 8 0 1.412686 1.210432 -0.632727 19 8 0 3.167770 -0.705097 -0.538747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356830 0.000000 3 C 2.863200 2.504824 0.000000 4 C 2.438273 2.824720 1.460160 0.000000 5 C 1.446982 2.431177 2.459826 1.356948 0.000000 6 H 1.087646 2.140099 3.949529 3.398566 2.180133 7 H 2.137313 1.090606 3.477358 3.914846 3.434095 8 H 3.438271 3.913664 2.182336 1.089165 2.136825 9 H 2.179026 3.393773 3.459265 2.138907 1.089912 10 C 2.458438 1.457934 1.464804 2.499563 2.850626 11 C 3.696863 2.456714 2.465927 3.764745 4.218918 12 H 4.614635 3.459386 2.772568 4.208074 4.917501 13 H 4.066833 2.716769 3.460063 4.646421 4.877224 14 C 4.222171 3.763718 1.370446 2.459395 3.694018 15 H 4.862814 4.633103 2.147983 2.706608 4.048444 16 H 4.942903 4.240901 2.166029 3.445069 4.610273 17 S 4.983172 4.300242 2.930895 3.958849 4.843603 18 O 4.540730 3.559487 3.014648 4.208387 4.822362 19 O 6.312536 5.639243 3.945201 4.966163 6.022278 6 7 8 9 10 6 H 0.000000 7 H 2.496931 0.000000 8 H 4.308046 5.003826 0.000000 9 H 2.464301 4.306575 2.493375 0.000000 10 C 3.457466 2.181703 3.472880 3.938752 0.000000 11 C 4.593785 2.659783 4.637242 5.307206 1.369324 12 H 5.571652 3.729689 4.906938 5.997801 2.168002 13 H 4.787687 2.463192 5.591548 5.941596 2.154932 14 C 5.305779 4.632508 2.669218 4.592124 2.475516 15 H 5.918654 5.574247 2.467445 4.769485 3.465621 16 H 6.025023 4.948916 3.698072 5.561020 2.805751 17 S 5.937249 4.855859 4.343504 5.759842 3.228243 18 O 5.421880 3.841201 4.890884 5.840126 2.605658 19 O 7.300339 6.204437 5.115653 6.891538 4.436530 11 12 13 14 15 11 C 0.000000 12 H 1.083573 0.000000 13 H 1.083776 1.810326 0.000000 14 C 2.888249 2.683844 3.953511 0.000000 15 H 3.967281 3.713427 5.026737 1.081727 0.000000 16 H 2.704384 2.106402 3.725281 1.083996 1.794740 17 S 3.115111 3.020424 3.789539 2.388525 2.847731 18 O 2.105147 2.261241 2.492319 2.937824 3.760484 19 O 4.156262 3.723458 4.842565 2.961915 3.077750 16 17 18 19 16 H 0.000000 17 S 2.505509 0.000000 18 O 2.871517 1.449521 0.000000 19 O 2.778694 1.425977 2.599694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971953 0.329756 -0.646179 2 6 0 -2.063977 1.224188 -0.180822 3 6 0 -0.607936 -0.638302 0.646957 4 6 0 -1.633569 -1.548448 0.145182 5 6 0 -2.759651 -1.088952 -0.456574 6 1 0 -3.869956 0.645318 -1.172473 7 1 0 -2.198317 2.296497 -0.327550 8 1 0 -1.466062 -2.613981 0.296378 9 1 0 -3.534753 -1.768975 -0.809695 10 6 0 -0.871342 0.798783 0.541829 11 6 0 0.055147 1.715999 0.960617 12 1 0 0.857327 1.489614 1.652995 13 1 0 -0.022355 2.770961 0.724777 14 6 0 0.605355 -1.117357 1.067137 15 1 0 0.848900 -2.170514 1.026154 16 1 0 1.261933 -0.575797 1.738454 17 16 0 1.988409 -0.145805 -0.620553 18 8 0 1.480940 1.206803 -0.502078 19 8 0 3.243596 -0.681085 -0.206556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804326 0.6887770 0.5922610 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8964671665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.014425 -0.002180 -0.004871 Ang= 1.76 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) = -0.340923301763E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002566260 0.003428613 0.000600243 2 6 -0.003749779 -0.001955756 -0.000871380 3 6 0.003178432 0.000779500 0.000728225 4 6 -0.003907107 0.000656409 -0.002187825 5 6 0.003239786 -0.002389920 0.001979244 6 1 0.000031578 0.000045975 0.000145010 7 1 -0.000275550 -0.000058195 0.000475455 8 1 0.000100928 0.000051856 -0.000402126 9 1 0.000151197 -0.000042965 -0.000204301 10 6 0.003906051 0.000506890 0.001042804 11 6 -0.003395645 -0.000924544 -0.000233203 12 1 0.000121550 -0.000026330 -0.000598300 13 1 -0.000268536 -0.000363945 -0.000058878 14 6 -0.002928374 0.001167487 0.000031294 15 1 -0.000245888 -0.000299673 0.000836228 16 1 -0.000190340 0.000034964 0.000213861 17 16 -0.000228561 0.000953947 -0.001193875 18 8 0.001720482 -0.001641450 -0.000158221 19 8 0.000173518 0.000077139 -0.000144256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907107 RMS 0.001558138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003768382 RMS 0.000795417 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02839 0.00156 0.00704 0.01106 0.01171 Eigenvalues --- 0.01221 0.01570 0.01978 0.02161 0.02304 Eigenvalues --- 0.02596 0.02749 0.02887 0.03022 0.03745 Eigenvalues --- 0.04385 0.04955 0.05669 0.06876 0.07074 Eigenvalues --- 0.07335 0.09775 0.10013 0.10422 0.10949 Eigenvalues --- 0.11072 0.11153 0.12562 0.13615 0.15128 Eigenvalues --- 0.15429 0.15588 0.16518 0.25430 0.25527 Eigenvalues --- 0.26080 0.26294 0.26479 0.27053 0.27667 Eigenvalues --- 0.27981 0.28075 0.29506 0.39489 0.42486 Eigenvalues --- 0.47479 0.49634 0.51410 0.52288 0.56245 Eigenvalues --- 0.69627 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D31 D34 1 0.74104 0.27184 -0.19907 0.19237 0.18707 A23 D25 D22 D38 D41 1 -0.16837 -0.16321 -0.15991 0.13984 0.11473 RFO step: Lambda0=1.631913244D-04 Lambda=-1.56759337D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11499625 RMS(Int)= 0.00432348 Iteration 2 RMS(Cart)= 0.00619757 RMS(Int)= 0.00118052 Iteration 3 RMS(Cart)= 0.00001272 RMS(Int)= 0.00118049 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56404 -0.00369 0.00000 -0.01989 -0.01927 2.54477 R2 2.73440 0.00124 0.00000 0.01019 0.01149 2.74589 R3 2.05535 -0.00007 0.00000 0.00034 0.00034 2.05569 R4 2.06095 -0.00007 0.00000 0.00023 0.00023 2.06118 R5 2.75510 0.00090 0.00000 0.01079 0.01015 2.76524 R6 2.75930 0.00106 0.00000 0.00958 0.00901 2.76832 R7 2.76808 -0.00115 0.00000 -0.01991 -0.02145 2.74663 R8 2.58977 -0.00287 0.00000 -0.00245 -0.00298 2.58679 R9 2.56426 -0.00377 0.00000 -0.01987 -0.01917 2.54509 R10 2.05822 -0.00007 0.00000 0.00061 0.00061 2.05884 R11 2.05964 -0.00003 0.00000 0.00124 0.00124 2.06088 R12 2.58765 -0.00328 0.00000 -0.00461 -0.00435 2.58329 R13 2.04766 -0.00024 0.00000 0.00243 0.00243 2.05009 R14 2.04804 -0.00033 0.00000 -0.00102 -0.00102 2.04702 R15 3.97815 0.00122 0.00000 -0.04360 -0.04378 3.93437 R16 2.04417 0.00016 0.00000 0.00272 0.00272 2.04688 R17 2.04846 0.00002 0.00000 0.00528 0.00528 2.05374 R18 4.51366 0.00097 0.00000 -0.18408 -0.18374 4.32992 R19 2.73920 -0.00116 0.00000 0.00721 0.00741 2.74661 R20 2.69471 0.00009 0.00000 0.00685 0.00685 2.70156 A1 2.09810 0.00021 0.00000 0.00015 -0.00052 2.09758 A2 2.12611 -0.00018 0.00000 0.00311 0.00343 2.12954 A3 2.05896 -0.00003 0.00000 -0.00323 -0.00290 2.05606 A4 2.11715 -0.00006 0.00000 0.00141 0.00271 2.11986 A5 2.12359 0.00002 0.00000 0.00217 -0.00044 2.12316 A6 2.04243 0.00004 0.00000 -0.00362 -0.00233 2.04010 A7 2.04941 -0.00030 0.00000 0.00371 0.00118 2.05059 A8 2.10521 -0.00001 0.00000 -0.00464 -0.00039 2.10482 A9 2.12252 0.00034 0.00000 -0.00049 -0.00230 2.12021 A10 2.12261 0.00001 0.00000 0.00144 -0.00102 2.12159 A11 2.04212 0.00006 0.00000 -0.00262 -0.00142 2.04070 A12 2.11819 -0.00007 0.00000 0.00141 0.00261 2.12080 A13 2.10816 0.00029 0.00000 0.00212 0.00153 2.10969 A14 2.05436 -0.00008 0.00000 -0.00415 -0.00388 2.05049 A15 2.12066 -0.00021 0.00000 0.00206 0.00234 2.12300 A16 2.05889 -0.00017 0.00000 0.00658 0.00340 2.06228 A17 2.10555 -0.00011 0.00000 -0.00612 -0.00225 2.10329 A18 2.11010 0.00030 0.00000 0.00299 0.00196 2.11205 A19 2.16081 -0.00006 0.00000 0.00715 0.00616 2.16697 A20 2.13777 -0.00007 0.00000 -0.00902 -0.00996 2.12781 A21 1.65463 0.00006 0.00000 0.02803 0.02623 1.68087 A22 1.97725 0.00016 0.00000 -0.00234 -0.00094 1.97632 A23 1.46262 -0.00060 0.00000 -0.09265 -0.09190 1.37072 A24 1.70387 0.00031 0.00000 0.09584 0.09641 1.80028 A25 2.12709 0.00005 0.00000 0.00262 0.00296 2.13005 A26 2.15493 -0.00023 0.00000 -0.02103 -0.02424 2.13069 A27 1.72522 0.00000 0.00000 -0.00621 -0.00719 1.71803 A28 1.95357 -0.00003 0.00000 -0.01172 -0.01345 1.94012 A29 1.81201 0.00006 0.00000 -0.00676 -0.00634 1.80566 A30 1.45418 0.00055 0.00000 0.10717 0.10828 1.56246 A31 1.69017 -0.00076 0.00000 -0.00617 -0.00659 1.68358 A32 1.72325 0.00045 0.00000 0.02888 0.02864 1.75189 A33 2.25844 0.00008 0.00000 -0.01974 -0.01851 2.23992 A34 2.11720 0.00019 0.00000 0.01982 0.01848 2.13568 D1 3.12468 0.00016 0.00000 0.02649 0.02638 -3.13212 D2 -0.02245 0.00017 0.00000 0.01873 0.01848 -0.00397 D3 -0.01080 0.00008 0.00000 0.02022 0.02011 0.00931 D4 3.12525 0.00010 0.00000 0.01246 0.01221 3.13746 D5 -0.03981 0.00013 0.00000 0.05144 0.05122 0.01142 D6 3.09799 0.00013 0.00000 0.06069 0.06057 -3.12463 D7 3.09591 0.00020 0.00000 0.05749 0.05726 -3.13002 D8 -0.04948 0.00020 0.00000 0.06674 0.06660 0.01712 D9 0.09888 -0.00052 0.00000 -0.13100 -0.13095 -0.03208 D10 3.10075 -0.00026 0.00000 -0.10309 -0.10317 2.99758 D11 -3.04803 -0.00051 0.00000 -0.13843 -0.13849 3.09666 D12 -0.04616 -0.00025 0.00000 -0.11052 -0.11071 -0.15687 D13 0.05593 -0.00027 0.00000 -0.10950 -0.10950 -0.05357 D14 -3.06105 -0.00031 0.00000 -0.11963 -0.11974 3.10239 D15 -2.96960 -0.00049 0.00000 -0.09590 -0.09566 -3.06526 D16 0.19660 -0.00052 0.00000 -0.10603 -0.10590 0.09070 D17 -0.11257 0.00058 0.00000 0.17160 0.17136 0.05879 D18 -3.11406 0.00035 0.00000 0.14438 0.14378 -2.97028 D19 2.91174 0.00077 0.00000 0.15756 0.15752 3.06926 D20 -0.08975 0.00055 0.00000 0.13034 0.12995 0.04019 D21 0.01882 -0.00068 0.00000 -0.10375 -0.10368 -0.08486 D22 -2.76965 0.00006 0.00000 0.00673 0.00571 -2.76393 D23 1.98100 -0.00058 0.00000 -0.11568 -0.11566 1.86535 D24 -3.00178 -0.00086 0.00000 -0.08984 -0.08951 -3.09130 D25 0.49294 -0.00012 0.00000 0.02065 0.01988 0.51281 D26 -1.03960 -0.00076 0.00000 -0.10177 -0.10149 -1.14109 D27 0.02121 -0.00008 0.00000 -0.00272 -0.00278 0.01843 D28 -3.11644 -0.00008 0.00000 -0.01231 -0.01251 -3.12895 D29 3.13712 -0.00004 0.00000 0.00780 0.00787 -3.13820 D30 -0.00053 -0.00004 0.00000 -0.00180 -0.00186 -0.00239 D31 2.93505 0.00011 0.00000 -0.06132 -0.06095 2.87410 D32 -0.06778 -0.00018 0.00000 -0.02159 -0.02188 -0.08966 D33 -1.85153 -0.00058 0.00000 -0.15397 -0.15418 -2.00572 D34 -0.35039 0.00034 0.00000 -0.03233 -0.03227 -0.38265 D35 2.92997 0.00005 0.00000 0.00740 0.00680 2.93678 D36 1.14621 -0.00035 0.00000 -0.12498 -0.12550 1.02072 D37 -1.00465 0.00037 0.00000 0.07775 0.08072 -0.92393 D38 1.15150 0.00029 0.00000 0.08019 0.08251 1.23401 D39 3.11934 0.00037 0.00000 0.06269 0.06017 -3.10367 D40 0.87429 -0.00011 0.00000 0.05810 0.05641 0.93070 D41 -3.11035 -0.00013 0.00000 0.04394 0.04335 -3.06700 D42 3.07444 -0.00003 0.00000 0.05585 0.05438 3.12883 D43 -0.91019 -0.00005 0.00000 0.04170 0.04132 -0.86887 D44 -1.27135 0.00006 0.00000 0.06741 0.06593 -1.20542 D45 1.02720 0.00004 0.00000 0.05325 0.05287 1.08007 D46 0.06332 -0.00017 0.00000 -0.05879 -0.05972 0.00360 D47 -1.80845 -0.00013 0.00000 -0.08469 -0.08517 -1.89363 Item Value Threshold Converged? Maximum Force 0.003768 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.412868 0.001800 NO RMS Displacement 0.114553 0.001200 NO Predicted change in Energy=-1.020974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081134 0.389798 -0.407886 2 6 0 -2.158726 1.258940 0.047283 3 6 0 -0.594739 -0.620840 0.577963 4 6 0 -1.624094 -1.511209 0.036031 5 6 0 -2.799377 -1.035646 -0.418313 6 1 0 -4.050576 0.718111 -0.776340 7 1 0 -2.351488 2.332202 0.072638 8 1 0 -1.400712 -2.577535 0.030131 9 1 0 -3.571195 -1.698383 -0.811271 10 6 0 -0.858990 0.808030 0.545902 11 6 0 0.121541 1.712496 0.844645 12 1 0 1.004465 1.482150 1.431419 13 1 0 0.003199 2.771186 0.648238 14 6 0 0.626367 -1.113734 0.951806 15 1 0 0.847731 -2.173906 0.935206 16 1 0 1.270448 -0.589397 1.652768 17 16 0 1.870153 -0.282078 -0.783527 18 8 0 1.453758 1.102436 -0.634432 19 8 0 3.143260 -0.861854 -0.488869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346633 0.000000 3 C 2.859274 2.502249 0.000000 4 C 2.435951 2.821291 1.464930 0.000000 5 C 1.453061 2.427413 2.454599 1.346803 0.000000 6 H 1.087826 2.133060 3.945850 3.393763 2.183883 7 H 2.129839 1.090730 3.473036 3.911809 3.432788 8 H 3.438131 3.910680 2.185948 1.089489 2.129504 9 H 2.182517 3.387911 3.456929 2.131703 1.090569 10 C 2.454089 1.463303 1.453453 2.494840 2.844988 11 C 3.684493 2.457868 2.455328 3.754114 4.204653 12 H 4.611767 3.459976 2.776402 4.220975 4.922400 13 H 4.037266 2.705912 3.445042 4.621882 4.846023 14 C 4.225509 3.768884 1.368869 2.461951 3.690399 15 H 4.879801 4.648831 2.149502 2.712490 4.053276 16 H 4.913388 4.213451 2.152932 3.441214 4.588245 17 S 5.010765 4.392818 2.836214 3.793705 4.744023 18 O 4.596131 3.679575 2.938694 4.093145 4.765213 19 O 6.349509 5.735528 3.894722 4.839922 5.945596 6 7 8 9 10 6 H 0.000000 7 H 2.492580 0.000000 8 H 4.305050 5.001130 0.000000 9 H 2.463832 4.302859 2.488346 0.000000 10 C 3.455811 2.185092 3.467209 3.934474 0.000000 11 C 4.585079 2.663813 4.624398 5.292679 1.367021 12 H 5.568788 3.719045 4.922350 6.006839 2.170493 13 H 4.762104 2.463448 5.564337 5.906227 2.146584 14 C 5.311867 4.638429 2.664817 4.590183 2.462563 15 H 5.940249 5.593213 2.457148 4.775271 3.457803 16 H 5.993616 4.914363 3.704152 5.544624 2.777131 17 S 6.004620 5.038822 4.077956 5.622718 3.225514 18 O 5.519559 4.061055 4.704448 5.755520 2.613172 19 O 7.370902 6.380403 4.884732 6.774041 4.458393 11 12 13 14 15 11 C 0.000000 12 H 1.084859 0.000000 13 H 1.083239 1.810393 0.000000 14 C 2.872961 2.666758 3.946276 0.000000 15 H 3.954703 3.692904 5.024891 1.083164 0.000000 16 H 2.696620 2.100249 3.729412 1.086793 1.790044 17 S 3.112381 2.961064 3.854593 2.291296 2.752890 18 O 2.081981 2.147973 2.556187 2.848181 3.683131 19 O 4.187639 3.708949 4.934772 2.910969 3.003153 16 17 18 19 16 H 0.000000 17 S 2.527771 0.000000 18 O 2.850822 1.453442 0.000000 19 O 2.858019 1.429603 2.595003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028248 0.199255 -0.567746 2 6 0 -2.189540 1.160879 -0.137316 3 6 0 -0.557960 -0.563661 0.653354 4 6 0 -1.496266 -1.560604 0.132100 5 6 0 -2.664578 -1.201124 -0.433319 6 1 0 -3.988662 0.432721 -1.022128 7 1 0 -2.445204 2.217996 -0.219956 8 1 0 -1.211781 -2.607219 0.235313 9 1 0 -3.369289 -1.942651 -0.811288 10 6 0 -0.901591 0.837588 0.477441 11 6 0 0.003276 1.824597 0.752714 12 1 0 0.857474 1.701788 1.410120 13 1 0 -0.162810 2.852915 0.455421 14 6 0 0.662300 -0.944377 1.143071 15 1 0 0.945124 -1.985918 1.234973 16 1 0 1.227477 -0.322128 1.831910 17 16 0 1.967545 -0.187576 -0.581349 18 8 0 1.462988 1.175477 -0.582401 19 8 0 3.249837 -0.658179 -0.159420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260888 0.6965565 0.5941747 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8392962154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 0.033464 -0.001975 -0.014077 Ang= 4.17 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) = -0.296262226101E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005267812 -0.007288080 -0.002313482 2 6 0.007334623 0.004548485 0.002550455 3 6 -0.006629575 -0.002085768 -0.003201691 4 6 0.008260518 -0.001810811 0.003778130 5 6 -0.007511577 0.004861846 -0.003567553 6 1 -0.000287375 -0.000238351 0.000090766 7 1 0.000441383 0.000215149 -0.000470483 8 1 0.000112438 -0.000132353 0.000382165 9 1 -0.000283695 0.000157434 0.000136869 10 6 -0.006258533 0.001128530 -0.000337226 11 6 0.002647199 0.002299392 0.003508849 12 1 -0.000168177 0.000494594 0.000776766 13 1 0.001069008 0.000213736 -0.001471185 14 6 0.003855008 -0.003683057 0.003651180 15 1 0.000101964 -0.000489593 -0.000635869 16 1 0.001140945 0.000083383 -0.000310137 17 16 0.003122129 -0.001356269 -0.001106799 18 8 -0.001560477 0.003268691 -0.001680667 19 8 -0.000117995 -0.000186959 0.000219911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008260518 RMS 0.003098703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008405524 RMS 0.001649181 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02888 0.00252 0.00878 0.01135 0.01195 Eigenvalues --- 0.01229 0.01605 0.01927 0.02142 0.02307 Eigenvalues --- 0.02593 0.02736 0.02886 0.03022 0.03753 Eigenvalues --- 0.04381 0.04973 0.05666 0.06886 0.07071 Eigenvalues --- 0.07355 0.09835 0.10025 0.10444 0.10949 Eigenvalues --- 0.11074 0.11155 0.12368 0.13739 0.15132 Eigenvalues --- 0.15421 0.15606 0.16542 0.25430 0.25527 Eigenvalues --- 0.26092 0.26298 0.26602 0.27073 0.27687 Eigenvalues --- 0.28064 0.28166 0.29960 0.39696 0.42541 Eigenvalues --- 0.47478 0.49664 0.51487 0.52312 0.56255 Eigenvalues --- 0.70095 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D34 R19 1 0.73646 0.25326 0.20805 0.20728 -0.20697 A23 D25 D22 D38 D41 1 -0.15804 -0.15296 -0.14305 0.13279 0.11159 RFO step: Lambda0=4.005556271D-05 Lambda=-1.68981328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004513 RMS(Int)= 0.00080588 Iteration 2 RMS(Cart)= 0.00093261 RMS(Int)= 0.00028536 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00028536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54477 0.00833 0.00000 0.02040 0.02043 2.56520 R2 2.74589 -0.00237 0.00000 -0.01367 -0.01356 2.73233 R3 2.05569 0.00015 0.00000 -0.00051 -0.00051 2.05518 R4 2.06118 0.00012 0.00000 -0.00033 -0.00033 2.06085 R5 2.76524 -0.00154 0.00000 -0.01172 -0.01179 2.75345 R6 2.76832 -0.00156 0.00000 -0.01039 -0.01042 2.75790 R7 2.74663 0.00382 0.00000 0.01566 0.01563 2.76226 R8 2.58679 0.00689 0.00000 0.00848 0.00843 2.59521 R9 2.54509 0.00841 0.00000 0.02017 0.02024 2.56533 R10 2.05884 0.00015 0.00000 -0.00065 -0.00065 2.05819 R11 2.06088 0.00006 0.00000 -0.00095 -0.00095 2.05993 R12 2.58329 0.00508 0.00000 0.00622 0.00635 2.58964 R13 2.05009 0.00018 0.00000 -0.00245 -0.00245 2.04764 R14 2.04702 0.00036 0.00000 0.00191 0.00191 2.04893 R15 3.93437 0.00095 0.00000 -0.00124 -0.00132 3.93306 R16 2.04688 0.00051 0.00000 -0.00228 -0.00228 2.04460 R17 2.05374 0.00052 0.00000 -0.00425 -0.00425 2.04949 R18 4.32992 0.00232 0.00000 0.12803 0.12806 4.45799 R19 2.74661 0.00350 0.00000 0.00208 0.00200 2.74861 R20 2.70156 0.00002 0.00000 -0.00534 -0.00534 2.69622 A1 2.09758 -0.00032 0.00000 -0.00024 -0.00034 2.09724 A2 2.12954 0.00045 0.00000 -0.00347 -0.00342 2.12612 A3 2.05606 -0.00013 0.00000 0.00371 0.00375 2.05982 A4 2.11986 0.00020 0.00000 -0.00444 -0.00431 2.11554 A5 2.12316 0.00012 0.00000 0.00169 0.00141 2.12457 A6 2.04010 -0.00032 0.00000 0.00270 0.00283 2.04293 A7 2.05059 0.00062 0.00000 0.00099 0.00077 2.05136 A8 2.10482 -0.00020 0.00000 -0.00333 -0.00304 2.10178 A9 2.12021 -0.00045 0.00000 0.00284 0.00276 2.12298 A10 2.12159 -0.00001 0.00000 0.00119 0.00100 2.12259 A11 2.04070 -0.00024 0.00000 0.00231 0.00240 2.04310 A12 2.12080 0.00025 0.00000 -0.00354 -0.00345 2.11735 A13 2.10969 -0.00054 0.00000 -0.00118 -0.00123 2.10846 A14 2.05049 0.00000 0.00000 0.00423 0.00425 2.05474 A15 2.12300 0.00055 0.00000 -0.00303 -0.00301 2.11999 A16 2.06228 0.00016 0.00000 -0.00019 -0.00067 2.06161 A17 2.10329 -0.00014 0.00000 -0.00207 -0.00189 2.10141 A18 2.11205 -0.00007 0.00000 -0.00007 -0.00001 2.11204 A19 2.16697 0.00049 0.00000 0.00335 0.00278 2.16975 A20 2.12781 -0.00003 0.00000 0.00050 -0.00011 2.12770 A21 1.68087 0.00001 0.00000 0.00896 0.00894 1.68980 A22 1.97632 -0.00037 0.00000 0.00040 0.00118 1.97750 A23 1.37072 0.00064 0.00000 0.05576 0.05564 1.42637 A24 1.80028 -0.00116 0.00000 -0.09041 -0.09071 1.70957 A25 2.13005 -0.00006 0.00000 -0.00173 -0.00195 2.12809 A26 2.13069 0.00051 0.00000 0.01626 0.01511 2.14580 A27 1.71803 -0.00034 0.00000 -0.00639 -0.00635 1.71168 A28 1.94012 -0.00006 0.00000 0.01037 0.00987 1.94999 A29 1.80566 0.00039 0.00000 0.00828 0.00825 1.81391 A30 1.56246 -0.00091 0.00000 -0.06091 -0.06048 1.50197 A31 1.68358 0.00090 0.00000 -0.00236 -0.00240 1.68118 A32 1.75189 -0.00057 0.00000 -0.01586 -0.01584 1.73606 A33 2.23992 0.00026 0.00000 0.01473 0.01483 2.25475 A34 2.13568 0.00018 0.00000 -0.00015 -0.00032 2.13536 D1 -3.13212 -0.00025 0.00000 -0.01622 -0.01622 3.13484 D2 -0.00397 -0.00037 0.00000 -0.02118 -0.02121 -0.02518 D3 0.00931 -0.00020 0.00000 -0.01433 -0.01435 -0.00505 D4 3.13746 -0.00032 0.00000 -0.01929 -0.01935 3.11811 D5 0.01142 -0.00002 0.00000 -0.00945 -0.00952 0.00190 D6 -3.12463 -0.00006 0.00000 -0.01245 -0.01251 -3.13713 D7 -3.13002 -0.00006 0.00000 -0.01126 -0.01131 -3.14133 D8 0.01712 -0.00010 0.00000 -0.01426 -0.01430 0.00283 D9 -0.03208 0.00070 0.00000 0.05318 0.05318 0.02110 D10 2.99758 0.00020 0.00000 0.02979 0.02987 3.02745 D11 3.09666 0.00059 0.00000 0.04839 0.04833 -3.13819 D12 -0.15687 0.00009 0.00000 0.02499 0.02503 -0.13184 D13 -0.05357 0.00023 0.00000 0.02570 0.02572 -0.02785 D14 3.10239 0.00024 0.00000 0.02945 0.02944 3.13184 D15 -3.06526 0.00053 0.00000 0.02118 0.02122 -3.04404 D16 0.09070 0.00054 0.00000 0.02494 0.02494 0.11564 D17 0.05879 -0.00057 0.00000 -0.05368 -0.05375 0.00504 D18 -2.97028 -0.00006 0.00000 -0.03002 -0.03017 -3.00045 D19 3.06926 -0.00085 0.00000 -0.04961 -0.04965 3.01961 D20 0.04019 -0.00034 0.00000 -0.02595 -0.02607 0.01412 D21 -0.08486 0.00052 0.00000 0.03447 0.03449 -0.05037 D22 -2.76393 -0.00047 0.00000 -0.03433 -0.03463 -2.79856 D23 1.86535 0.00073 0.00000 0.03942 0.03934 1.90468 D24 -3.09130 0.00075 0.00000 0.02994 0.02997 -3.06133 D25 0.51281 -0.00024 0.00000 -0.03887 -0.03915 0.47366 D26 -1.14109 0.00096 0.00000 0.03488 0.03482 -1.10628 D27 0.01843 0.00009 0.00000 0.00669 0.00665 0.02507 D28 -3.12895 0.00013 0.00000 0.00984 0.00977 -3.11918 D29 -3.13820 0.00007 0.00000 0.00281 0.00282 -3.13538 D30 -0.00239 0.00011 0.00000 0.00596 0.00594 0.00356 D31 2.87410 -0.00019 0.00000 -0.01423 -0.01432 2.85978 D32 -0.08966 -0.00084 0.00000 -0.04530 -0.04529 -0.13495 D33 -2.00572 0.00059 0.00000 0.05914 0.05908 -1.94663 D34 -0.38265 -0.00069 0.00000 -0.03832 -0.03836 -0.42101 D35 2.93678 -0.00134 0.00000 -0.06938 -0.06932 2.86745 D36 1.02072 0.00009 0.00000 0.03505 0.03505 1.05577 D37 -0.92393 -0.00067 0.00000 -0.01051 -0.01028 -0.93421 D38 1.23401 -0.00017 0.00000 -0.00873 -0.00740 1.22661 D39 -3.10367 -0.00030 0.00000 0.01263 0.01128 -3.09240 D40 0.93070 -0.00028 0.00000 -0.01182 -0.01179 0.91891 D41 -3.06700 0.00012 0.00000 -0.00188 -0.00166 -3.06865 D42 3.12883 -0.00035 0.00000 -0.01333 -0.01356 3.11527 D43 -0.86887 0.00005 0.00000 -0.00339 -0.00343 -0.87230 D44 -1.20542 -0.00061 0.00000 -0.01740 -0.01786 -1.22328 D45 1.08007 -0.00021 0.00000 -0.00746 -0.00773 1.07234 D46 0.00360 0.00028 0.00000 0.00622 0.00607 0.00967 D47 -1.89363 0.00015 0.00000 0.02371 0.02371 -1.86992 Item Value Threshold Converged? Maximum Force 0.008406 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.140876 0.001800 NO RMS Displacement 0.040225 0.001200 NO Predicted change in Energy=-8.873087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077737 0.385458 -0.427183 2 6 0 -2.137714 1.257174 0.019052 3 6 0 -0.605081 -0.637927 0.590961 4 6 0 -1.641578 -1.521663 0.066958 5 6 0 -2.819652 -1.036986 -0.402159 6 1 0 -4.036890 0.723968 -0.812164 7 1 0 -2.311840 2.333604 0.002181 8 1 0 -1.436168 -2.591124 0.084286 9 1 0 -3.600367 -1.700711 -0.773911 10 6 0 -0.864777 0.800236 0.561158 11 6 0 0.116958 1.701710 0.879725 12 1 0 0.972334 1.477524 1.505968 13 1 0 0.032670 2.753234 0.629155 14 6 0 0.620322 -1.141323 0.952912 15 1 0 0.840529 -2.199628 0.906739 16 1 0 1.300049 -0.618413 1.616822 17 16 0 1.890470 -0.219612 -0.808439 18 8 0 1.451436 1.154277 -0.620686 19 8 0 3.156927 -0.809031 -0.517981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357445 0.000000 3 C 2.863208 2.503487 0.000000 4 C 2.438000 2.823186 1.459416 0.000000 5 C 1.445885 2.430150 2.459646 1.357513 0.000000 6 H 1.087554 2.140584 3.949788 3.399005 2.179617 7 H 2.136872 1.090553 3.477021 3.913634 3.432527 8 H 3.437498 3.912265 2.182294 1.089146 2.136820 9 H 2.178409 3.393704 3.458920 2.139153 1.090067 10 C 2.458872 1.457065 1.461725 2.497773 2.850421 11 C 3.694131 2.453959 2.465486 3.760741 4.215134 12 H 4.618739 3.454254 2.792956 4.230651 4.933849 13 H 4.049302 2.705733 3.450820 4.625356 4.854392 14 C 4.232182 3.772485 1.373328 2.458814 3.698719 15 H 4.880044 4.648376 2.151375 2.706607 4.057324 16 H 4.934645 4.229528 2.163860 3.445447 4.606888 17 S 5.019418 4.369429 2.891554 3.864844 4.797751 18 O 4.598037 3.647171 2.984852 4.147318 4.805370 19 O 6.348707 5.708837 3.925777 4.886271 5.982046 6 7 8 9 10 6 H 0.000000 7 H 2.495974 0.000000 8 H 4.307808 5.002648 0.000000 9 H 2.463956 4.305614 2.492608 0.000000 10 C 3.457474 2.181206 3.472062 3.939619 0.000000 11 C 4.590525 2.658652 4.633934 5.303723 1.370381 12 H 5.570808 3.712148 4.937201 6.017360 2.174020 13 H 4.770392 2.462907 5.569249 5.916518 2.150404 14 C 5.318311 4.645059 2.661877 4.594459 2.475609 15 H 5.940645 5.595163 2.452152 4.774418 3.467950 16 H 6.015386 4.936315 3.705015 5.558871 2.795257 17 S 6.001996 4.983515 4.181811 5.687191 3.241493 18 O 5.508499 3.992621 4.781555 5.804752 2.624299 19 O 7.361225 6.328832 4.963376 6.820675 4.464122 11 12 13 14 15 11 C 0.000000 12 H 1.083562 0.000000 13 H 1.084248 1.810858 0.000000 14 C 2.888177 2.699656 3.951927 0.000000 15 H 3.967962 3.727988 5.025986 1.081958 0.000000 16 H 2.706656 2.124297 3.734935 1.084545 1.793214 17 S 3.112350 3.013258 3.788920 2.359065 2.822176 18 O 2.081285 2.203789 2.476221 2.904607 3.735628 19 O 4.183157 3.754616 4.875103 2.950984 3.054388 16 17 18 19 16 H 0.000000 17 S 2.527752 0.000000 18 O 2.858634 1.454501 0.000000 19 O 2.835791 1.426777 2.602656 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017366 0.248069 -0.596058 2 6 0 -2.144904 1.187885 -0.150847 3 6 0 -0.584537 -0.595988 0.655691 4 6 0 -1.547270 -1.557248 0.127469 5 6 0 -2.707373 -1.156912 -0.452817 6 1 0 -3.959526 0.517885 -1.067551 7 1 0 -2.358521 2.252152 -0.255769 8 1 0 -1.302767 -2.613190 0.234449 9 1 0 -3.434205 -1.877470 -0.827993 10 6 0 -0.896403 0.824264 0.506469 11 6 0 0.025421 1.786827 0.825306 12 1 0 0.842894 1.642952 1.521829 13 1 0 -0.081359 2.814194 0.495595 14 6 0 0.630951 -1.020256 1.133828 15 1 0 0.894215 -2.068774 1.177809 16 1 0 1.242089 -0.424468 1.802995 17 16 0 1.984858 -0.167019 -0.599408 18 8 0 1.481482 1.196287 -0.539574 19 8 0 3.249560 -0.680139 -0.183561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9983809 0.6902002 0.5905208 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0451316509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.013562 0.001248 0.005758 Ang= -1.69 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) = -0.359553448408E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002259833 0.003097319 0.001239127 2 6 -0.003250209 -0.001983742 -0.001473209 3 6 0.002769653 0.000623203 0.001042914 4 6 -0.003746489 0.000790447 -0.001163595 5 6 0.003305676 -0.002116181 0.001087479 6 1 0.000073274 0.000078516 -0.000007216 7 1 0.000008010 -0.000036173 -0.000221221 8 1 -0.000180224 0.000012299 0.000167140 9 1 0.000093793 -0.000044019 0.000002762 10 6 0.001439361 -0.001402333 -0.000332211 11 6 -0.000031813 0.000163391 0.000060519 12 1 0.000132098 -0.000545050 -0.000345653 13 1 -0.000300993 0.000166501 0.000842158 14 6 -0.002396061 0.001502040 -0.000628015 15 1 0.000092139 -0.000027821 -0.000339900 16 1 -0.000062711 -0.000084645 0.000185073 17 16 -0.000464710 0.001388032 0.000474832 18 8 0.000148673 -0.001668528 -0.000688474 19 8 0.000110699 0.000086745 0.000097490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746489 RMS 0.001287384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563159 RMS 0.000655291 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02105 0.00320 0.00628 0.00762 0.01134 Eigenvalues --- 0.01216 0.01524 0.01879 0.02149 0.02377 Eigenvalues --- 0.02594 0.02748 0.02958 0.03023 0.03740 Eigenvalues --- 0.04337 0.04899 0.05661 0.06909 0.07068 Eigenvalues --- 0.07335 0.09447 0.10083 0.10426 0.10949 Eigenvalues --- 0.11074 0.11158 0.12377 0.13677 0.15136 Eigenvalues --- 0.15405 0.15610 0.16543 0.25429 0.25530 Eigenvalues --- 0.26091 0.26297 0.26649 0.27073 0.27695 Eigenvalues --- 0.28066 0.28253 0.30399 0.39834 0.42593 Eigenvalues --- 0.47475 0.49669 0.51487 0.52339 0.56258 Eigenvalues --- 0.70374 Eigenvectors required to have negative eigenvalues: R15 R18 D22 D25 R19 1 0.73394 0.29755 -0.21364 -0.21024 -0.19773 D31 D34 A23 A30 D38 1 0.16432 0.14748 -0.14051 -0.12933 0.12744 RFO step: Lambda0=1.179691784D-05 Lambda=-2.98117018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993852 RMS(Int)= 0.00028551 Iteration 2 RMS(Cart)= 0.00035578 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56520 -0.00356 0.00000 -0.00935 -0.00932 2.55588 R2 2.73233 0.00102 0.00000 0.00676 0.00680 2.73913 R3 2.05518 -0.00004 0.00000 0.00025 0.00025 2.05543 R4 2.06085 -0.00003 0.00000 0.00008 0.00008 2.06093 R5 2.75345 0.00084 0.00000 0.00593 0.00592 2.75937 R6 2.75790 0.00070 0.00000 0.00657 0.00655 2.76445 R7 2.76226 -0.00148 0.00000 -0.00309 -0.00310 2.75916 R8 2.59521 -0.00270 0.00000 -0.00790 -0.00788 2.58733 R9 2.56533 -0.00356 0.00000 -0.00952 -0.00950 2.55582 R10 2.05819 -0.00004 0.00000 0.00022 0.00022 2.05840 R11 2.05993 -0.00004 0.00000 0.00008 0.00008 2.06001 R12 2.58964 -0.00038 0.00000 -0.00063 -0.00061 2.58904 R13 2.04764 0.00002 0.00000 0.00094 0.00094 2.04858 R14 2.04893 -0.00001 0.00000 -0.00099 -0.00099 2.04794 R15 3.93306 0.00006 0.00000 0.00861 0.00855 3.94161 R16 2.04460 0.00006 0.00000 0.00036 0.00036 2.04497 R17 2.04949 0.00003 0.00000 -0.00012 -0.00012 2.04937 R18 4.45799 -0.00019 0.00000 0.01472 0.01476 4.47275 R19 2.74861 -0.00175 0.00000 -0.00462 -0.00466 2.74395 R20 2.69622 0.00008 0.00000 0.00025 0.00025 2.69647 A1 2.09724 0.00019 0.00000 0.00079 0.00079 2.09804 A2 2.12612 -0.00019 0.00000 0.00175 0.00175 2.12787 A3 2.05982 0.00000 0.00000 -0.00254 -0.00254 2.05727 A4 2.11554 -0.00007 0.00000 0.00258 0.00261 2.11815 A5 2.12457 -0.00005 0.00000 -0.00029 -0.00034 2.12423 A6 2.04293 0.00012 0.00000 -0.00223 -0.00221 2.04072 A7 2.05136 -0.00024 0.00000 -0.00120 -0.00122 2.05014 A8 2.10178 0.00020 0.00000 0.00135 0.00154 2.10332 A9 2.12298 0.00005 0.00000 -0.00004 -0.00022 2.12276 A10 2.12259 0.00003 0.00000 0.00052 0.00044 2.12303 A11 2.04310 0.00008 0.00000 -0.00244 -0.00241 2.04070 A12 2.11735 -0.00011 0.00000 0.00192 0.00196 2.11931 A13 2.10846 0.00022 0.00000 0.00044 0.00043 2.10889 A14 2.05474 -0.00001 0.00000 -0.00245 -0.00245 2.05228 A15 2.11999 -0.00020 0.00000 0.00202 0.00202 2.12201 A16 2.06161 -0.00015 0.00000 0.00008 0.00006 2.06167 A17 2.10141 0.00023 0.00000 0.00207 0.00225 2.10366 A18 2.11204 -0.00006 0.00000 -0.00187 -0.00205 2.10999 A19 2.16975 -0.00034 0.00000 -0.00695 -0.00700 2.16275 A20 2.12770 0.00017 0.00000 0.00524 0.00535 2.13304 A21 1.68980 -0.00017 0.00000 -0.01651 -0.01680 1.67300 A22 1.97750 0.00014 0.00000 0.00080 0.00074 1.97824 A23 1.42637 -0.00001 0.00000 0.01398 0.01400 1.44037 A24 1.70957 0.00035 0.00000 0.01001 0.01021 1.71978 A25 2.12809 -0.00008 0.00000 -0.00002 0.00006 2.12815 A26 2.14580 0.00006 0.00000 0.00397 0.00388 2.14968 A27 1.71168 0.00019 0.00000 0.00320 0.00307 1.71476 A28 1.94999 0.00003 0.00000 -0.00035 -0.00038 1.94961 A29 1.81391 -0.00026 0.00000 0.00083 0.00090 1.81481 A30 1.50197 0.00005 0.00000 -0.01451 -0.01447 1.48750 A31 1.68118 -0.00007 0.00000 0.00410 0.00371 1.68489 A32 1.73606 0.00017 0.00000 -0.00451 -0.00443 1.73163 A33 2.25475 -0.00018 0.00000 -0.00300 -0.00285 2.25190 A34 2.13536 -0.00028 0.00000 -0.00917 -0.00974 2.12562 D1 3.13484 -0.00004 0.00000 0.00143 0.00143 3.13627 D2 -0.02518 0.00008 0.00000 0.00589 0.00588 -0.01930 D3 -0.00505 -0.00004 0.00000 0.00118 0.00118 -0.00387 D4 3.11811 0.00008 0.00000 0.00564 0.00563 3.12375 D5 0.00190 0.00000 0.00000 -0.00584 -0.00584 -0.00395 D6 -3.13713 -0.00005 0.00000 -0.00690 -0.00690 3.13916 D7 -3.14133 0.00001 0.00000 -0.00559 -0.00560 3.13625 D8 0.00283 -0.00004 0.00000 -0.00665 -0.00665 -0.00383 D9 0.02110 -0.00005 0.00000 0.00599 0.00602 0.02712 D10 3.02745 0.00013 0.00000 0.00810 0.00809 3.03554 D11 -3.13819 0.00006 0.00000 0.01032 0.01034 -3.12785 D12 -0.13184 0.00024 0.00000 0.01243 0.01240 -0.11944 D13 -0.02785 0.00015 0.00000 0.01805 0.01805 -0.00980 D14 3.13184 0.00017 0.00000 0.01833 0.01832 -3.13303 D15 -3.04404 0.00001 0.00000 0.01710 0.01714 -3.02690 D16 0.11564 0.00003 0.00000 0.01738 0.01741 0.13305 D17 0.00504 -0.00006 0.00000 -0.01741 -0.01742 -0.01238 D18 -3.00045 -0.00027 0.00000 -0.01986 -0.01984 -3.02029 D19 3.01961 0.00009 0.00000 -0.01635 -0.01637 3.00324 D20 0.01412 -0.00011 0.00000 -0.01879 -0.01879 -0.00467 D21 -0.05037 0.00025 0.00000 0.01094 0.01095 -0.03942 D22 -2.79856 0.00023 0.00000 -0.00046 -0.00049 -2.79906 D23 1.90468 0.00003 0.00000 0.01430 0.01434 1.91902 D24 -3.06133 0.00012 0.00000 0.01003 0.01007 -3.05126 D25 0.47366 0.00010 0.00000 -0.00137 -0.00137 0.47229 D26 -1.10628 -0.00010 0.00000 0.01339 0.01346 -1.09282 D27 0.02507 -0.00012 0.00000 -0.00652 -0.00652 0.01856 D28 -3.11918 -0.00006 0.00000 -0.00543 -0.00543 -3.12461 D29 -3.13538 -0.00013 0.00000 -0.00686 -0.00684 3.14097 D30 0.00356 -0.00008 0.00000 -0.00576 -0.00576 -0.00220 D31 2.85978 0.00032 0.00000 0.02240 0.02243 2.88221 D32 -0.13495 0.00053 0.00000 0.03030 0.03025 -0.10470 D33 -1.94663 0.00017 0.00000 0.02782 0.02775 -1.91888 D34 -0.42101 0.00049 0.00000 0.02474 0.02473 -0.39628 D35 2.86745 0.00071 0.00000 0.03264 0.03255 2.90000 D36 1.05577 0.00035 0.00000 0.03016 0.03005 1.08582 D37 -0.93421 -0.00006 0.00000 -0.05506 -0.05494 -0.98914 D38 1.22661 -0.00039 0.00000 -0.05987 -0.05988 1.16673 D39 -3.09240 -0.00028 0.00000 -0.05878 -0.05865 3.13214 D40 0.91891 0.00016 0.00000 -0.03201 -0.03215 0.88677 D41 -3.06865 0.00000 0.00000 -0.03520 -0.03528 -3.10394 D42 3.11527 0.00005 0.00000 -0.03044 -0.03050 3.08476 D43 -0.87230 -0.00010 0.00000 -0.03362 -0.03364 -0.90594 D44 -1.22328 0.00009 0.00000 -0.03425 -0.03431 -1.25759 D45 1.07234 -0.00007 0.00000 -0.03744 -0.03745 1.03489 D46 0.00967 0.00026 0.00000 0.04888 0.04874 0.05841 D47 -1.86992 0.00016 0.00000 0.05241 0.05245 -1.81746 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.085392 0.001800 NO RMS Displacement 0.020064 0.001200 NO Predicted change in Energy=-1.478616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069771 0.388846 -0.436702 2 6 0 -2.131890 1.256152 0.007651 3 6 0 -0.605512 -0.641389 0.593824 4 6 0 -1.652888 -1.525092 0.081871 5 6 0 -2.821301 -1.038572 -0.394909 6 1 0 -4.023881 0.727494 -0.834262 7 1 0 -2.297042 2.333827 -0.019625 8 1 0 -1.456152 -2.595820 0.118273 9 1 0 -3.607380 -1.698777 -0.761721 10 6 0 -0.861374 0.795723 0.560800 11 6 0 0.120764 1.692823 0.888949 12 1 0 0.978433 1.451727 1.506578 13 1 0 0.035300 2.750036 0.666567 14 6 0 0.618030 -1.144861 0.946035 15 1 0 0.838276 -2.203052 0.893375 16 1 0 1.307977 -0.623693 1.600602 17 16 0 1.890831 -0.207506 -0.815623 18 8 0 1.421736 1.156742 -0.650754 19 8 0 3.165735 -0.763843 -0.497536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352513 0.000000 3 C 2.862855 2.504813 0.000000 4 C 2.437136 2.823166 1.462882 0.000000 5 C 1.449485 2.429630 2.458672 1.352484 0.000000 6 H 1.087687 2.137271 3.949496 3.396329 2.181334 7 H 2.134013 1.090597 3.476996 3.913629 3.433476 8 H 3.438022 3.912358 2.183927 1.089261 2.133544 9 H 2.180099 3.391255 3.459304 2.135850 1.090111 10 C 2.457148 1.460198 1.460085 2.498409 2.849444 11 C 3.692861 2.458011 2.462340 3.761939 4.214802 12 H 4.614543 3.458199 2.779053 4.220792 4.924959 13 H 4.053873 2.713406 3.452201 4.633418 4.862145 14 C 4.226593 3.769282 1.369157 2.459353 3.693024 15 H 4.874410 4.644619 2.147801 2.706301 4.050703 16 H 4.933611 4.231311 2.162257 3.447576 4.604903 17 S 5.010667 4.359169 2.899400 3.885803 4.803317 18 O 4.561702 3.615472 2.981943 4.145152 4.784164 19 O 6.341445 5.692136 3.927895 4.912671 5.994214 6 7 8 9 10 6 H 0.000000 7 H 2.495178 0.000000 8 H 4.306387 5.002752 0.000000 9 H 2.462829 4.304600 2.491357 0.000000 10 C 3.457210 2.182613 3.471621 3.938545 0.000000 11 C 4.591231 2.661237 4.633903 5.303463 1.370060 12 H 5.570206 3.719695 4.923132 6.008372 2.170191 13 H 4.777041 2.466558 5.577027 5.924615 2.152801 14 C 5.312486 4.640196 2.663212 4.591006 2.470407 15 H 5.934088 5.589907 2.453456 4.770482 3.462957 16 H 6.015229 4.936418 3.704995 5.558517 2.793209 17 S 5.988187 4.962889 4.216455 5.697115 3.236610 18 O 5.465591 3.951350 4.791175 5.784316 2.609750 19 O 7.350378 6.298086 5.009710 6.842440 4.446339 11 12 13 14 15 11 C 0.000000 12 H 1.084061 0.000000 13 H 1.083724 1.811278 0.000000 14 C 2.881490 2.680741 3.948152 0.000000 15 H 3.961399 3.708513 5.022877 1.082150 0.000000 16 H 2.698549 2.103522 3.724806 1.084482 1.793088 17 S 3.106437 2.996355 3.793011 2.366875 2.830327 18 O 2.085809 2.222075 2.489202 2.914285 3.743391 19 O 4.150830 3.702636 4.847897 2.952943 3.069694 16 17 18 19 16 H 0.000000 17 S 2.520133 0.000000 18 O 2.872541 1.452034 0.000000 19 O 2.805902 1.426910 2.598779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005711 0.274501 -0.600301 2 6 0 -2.128839 1.198281 -0.145310 3 6 0 -0.587846 -0.607715 0.653319 4 6 0 -1.568672 -1.555562 0.124559 5 6 0 -2.715850 -1.138552 -0.457933 6 1 0 -3.940059 0.556054 -1.080703 7 1 0 -2.325605 2.266148 -0.247018 8 1 0 -1.341270 -2.614862 0.237084 9 1 0 -3.453290 -1.845921 -0.837607 10 6 0 -0.885994 0.815243 0.518614 11 6 0 0.042150 1.763756 0.859110 12 1 0 0.861951 1.588547 1.546436 13 1 0 -0.060941 2.803014 0.569673 14 6 0 0.623499 -1.046721 1.116468 15 1 0 0.880144 -2.097708 1.141143 16 1 0 1.249456 -0.465233 1.784414 17 16 0 1.985569 -0.165797 -0.607143 18 8 0 1.463344 1.188070 -0.554888 19 8 0 3.252168 -0.657654 -0.171398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0013927 0.6903674 0.5922251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1956375690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005449 -0.000225 0.001789 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372269625638E-02 A.U. after 16 cycles NFock= 15 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 6 -0.000820753 -0.001067168 -0.000389515 2 6 0.001268095 0.000688314 0.000685918 3 6 -0.000641551 -0.000300117 -0.000551925 4 6 0.001325661 -0.000292879 0.000743302 5 6 -0.001093780 0.000760627 -0.000526784 6 1 -0.000037023 -0.000019709 -0.000003213 7 1 0.000068049 0.000046907 -0.000096278 8 1 0.000018488 -0.000034402 0.000034838 9 1 -0.000055855 0.000001616 0.000014643 10 6 0.000425067 0.001449312 -0.000129700 11 6 -0.001650816 -0.000248975 0.000666609 12 1 0.000169577 -0.000026915 -0.000605384 13 1 -0.000167951 -0.000068987 0.000168960 14 6 0.000238878 -0.000474979 0.000510085 15 1 0.000151759 -0.000112810 -0.000101097 16 1 -0.000012259 -0.000063942 0.000408653 17 16 0.000046360 0.000457729 -0.000460395 18 8 0.000680211 -0.000677340 -0.000312645 19 8 0.000087843 -0.000016284 -0.000056070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650816 RMS 0.000561888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298731 RMS 0.000288531 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01908 0.00133 0.00638 0.01127 0.01214 Eigenvalues --- 0.01278 0.01602 0.01893 0.02146 0.02343 Eigenvalues --- 0.02590 0.02743 0.02956 0.03020 0.03737 Eigenvalues --- 0.04323 0.04876 0.05664 0.06911 0.07071 Eigenvalues --- 0.07337 0.09406 0.10117 0.10440 0.10950 Eigenvalues --- 0.11075 0.11161 0.12469 0.13668 0.15136 Eigenvalues --- 0.15419 0.15609 0.16546 0.25430 0.25530 Eigenvalues --- 0.26088 0.26297 0.26674 0.27086 0.27697 Eigenvalues --- 0.28066 0.28276 0.30940 0.40007 0.42677 Eigenvalues --- 0.47476 0.49687 0.51508 0.52440 0.56258 Eigenvalues --- 0.70780 Eigenvectors required to have negative eigenvalues: R15 R18 D22 D25 R19 1 0.73535 0.33958 -0.23814 -0.23048 -0.20026 D31 D34 A30 A23 R12 1 0.16985 0.15491 -0.15332 -0.12003 -0.09207 RFO step: Lambda0=3.372630449D-05 Lambda=-5.31638630D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00872223 RMS(Int)= 0.00007615 Iteration 2 RMS(Cart)= 0.00008126 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55588 0.00126 0.00000 0.00496 0.00496 2.56084 R2 2.73913 -0.00031 0.00000 -0.00405 -0.00404 2.73508 R3 2.05543 0.00003 0.00000 0.00001 0.00001 2.05544 R4 2.06093 0.00004 0.00000 0.00008 0.00008 2.06101 R5 2.75937 -0.00046 0.00000 -0.00422 -0.00422 2.75516 R6 2.76445 -0.00035 0.00000 -0.00487 -0.00487 2.75957 R7 2.75916 0.00069 0.00000 0.00035 0.00035 2.75951 R8 2.58733 0.00075 0.00000 0.00685 0.00686 2.59419 R9 2.55582 0.00130 0.00000 0.00516 0.00516 2.56099 R10 2.05840 0.00004 0.00000 -0.00004 -0.00004 2.05836 R11 2.06001 0.00003 0.00000 0.00005 0.00005 2.06006 R12 2.58904 -0.00121 0.00000 -0.00077 -0.00078 2.58826 R13 2.04858 -0.00020 0.00000 -0.00008 -0.00008 2.04850 R14 2.04794 -0.00009 0.00000 -0.00042 -0.00042 2.04752 R15 3.94161 0.00076 0.00000 -0.01525 -0.01526 3.92635 R16 2.04497 0.00015 0.00000 0.00142 0.00142 2.04639 R17 2.04937 0.00021 0.00000 0.00094 0.00094 2.05032 R18 4.47275 0.00051 0.00000 -0.02286 -0.02286 4.44988 R19 2.74395 -0.00028 0.00000 0.00767 0.00767 2.75161 R20 2.69647 0.00007 0.00000 0.00175 0.00175 2.69822 A1 2.09804 -0.00007 0.00000 -0.00022 -0.00023 2.09781 A2 2.12787 0.00006 0.00000 -0.00120 -0.00120 2.12668 A3 2.05727 0.00000 0.00000 0.00142 0.00142 2.05870 A4 2.11815 0.00004 0.00000 -0.00120 -0.00119 2.11696 A5 2.12423 -0.00001 0.00000 -0.00042 -0.00043 2.12380 A6 2.04072 -0.00002 0.00000 0.00164 0.00164 2.04237 A7 2.05014 0.00006 0.00000 0.00136 0.00136 2.05150 A8 2.10332 -0.00009 0.00000 0.00004 0.00005 2.10338 A9 2.12276 0.00005 0.00000 -0.00106 -0.00107 2.12169 A10 2.12303 -0.00004 0.00000 -0.00084 -0.00085 2.12219 A11 2.04070 -0.00001 0.00000 0.00199 0.00199 2.04269 A12 2.11931 0.00004 0.00000 -0.00114 -0.00114 2.11817 A13 2.10889 -0.00005 0.00000 -0.00012 -0.00012 2.10878 A14 2.05228 0.00000 0.00000 0.00138 0.00138 2.05367 A15 2.12201 0.00006 0.00000 -0.00127 -0.00127 2.12074 A16 2.06167 0.00012 0.00000 0.00038 0.00039 2.06206 A17 2.10366 -0.00020 0.00000 0.00064 0.00066 2.10432 A18 2.10999 0.00009 0.00000 -0.00060 -0.00064 2.10936 A19 2.16275 0.00011 0.00000 0.00012 0.00009 2.16284 A20 2.13304 -0.00010 0.00000 -0.00063 -0.00061 2.13243 A21 1.67300 -0.00004 0.00000 -0.00322 -0.00325 1.66975 A22 1.97824 0.00002 0.00000 0.00010 0.00011 1.97835 A23 1.44037 -0.00039 0.00000 -0.00468 -0.00466 1.43570 A24 1.71978 0.00025 0.00000 0.01119 0.01120 1.73099 A25 2.12815 0.00016 0.00000 -0.00274 -0.00277 2.12539 A26 2.14968 -0.00010 0.00000 -0.00171 -0.00180 2.14788 A27 1.71476 -0.00027 0.00000 0.00279 0.00277 1.71753 A28 1.94961 -0.00008 0.00000 -0.00185 -0.00190 1.94771 A29 1.81481 -0.00002 0.00000 -0.00010 -0.00008 1.81473 A30 1.48750 0.00033 0.00000 0.01562 0.01562 1.50312 A31 1.68489 -0.00009 0.00000 0.00247 0.00240 1.68729 A32 1.73163 0.00001 0.00000 0.00175 0.00180 1.73343 A33 2.25190 0.00008 0.00000 -0.00631 -0.00630 2.24560 A34 2.12562 0.00027 0.00000 -0.00240 -0.00249 2.12313 D1 3.13627 -0.00004 0.00000 0.00080 0.00080 3.13707 D2 -0.01930 0.00001 0.00000 0.00317 0.00317 -0.01613 D3 -0.00387 -0.00004 0.00000 -0.00040 -0.00040 -0.00427 D4 3.12375 0.00000 0.00000 0.00197 0.00197 3.12571 D5 -0.00395 0.00000 0.00000 0.00154 0.00154 -0.00241 D6 3.13916 -0.00003 0.00000 0.00079 0.00079 3.13995 D7 3.13625 0.00001 0.00000 0.00269 0.00269 3.13894 D8 -0.00383 -0.00003 0.00000 0.00194 0.00194 -0.00189 D9 0.02712 0.00000 0.00000 -0.00512 -0.00512 0.02201 D10 3.03554 0.00003 0.00000 -0.00164 -0.00165 3.03389 D11 -3.12785 0.00005 0.00000 -0.00287 -0.00287 -3.13072 D12 -0.11944 0.00008 0.00000 0.00061 0.00060 -0.11883 D13 -0.00980 0.00003 0.00000 0.00196 0.00196 -0.00784 D14 -3.13303 0.00005 0.00000 0.00130 0.00130 -3.13173 D15 -3.02690 -0.00006 0.00000 -0.00103 -0.00103 -3.02793 D16 0.13305 -0.00004 0.00000 -0.00169 -0.00169 0.13136 D17 -0.01238 -0.00002 0.00000 0.00252 0.00252 -0.00986 D18 -3.02029 -0.00003 0.00000 -0.00107 -0.00106 -3.02136 D19 3.00324 0.00005 0.00000 0.00564 0.00564 3.00888 D20 -0.00467 0.00005 0.00000 0.00205 0.00205 -0.00262 D21 -0.03942 0.00015 0.00000 0.00395 0.00397 -0.03545 D22 -2.79906 0.00020 0.00000 0.02511 0.02510 -2.77396 D23 1.91902 -0.00001 0.00000 0.00474 0.00476 1.92378 D24 -3.05126 0.00006 0.00000 0.00065 0.00067 -3.05059 D25 0.47229 0.00011 0.00000 0.02181 0.02180 0.49409 D26 -1.09282 -0.00010 0.00000 0.00144 0.00146 -1.09135 D27 0.01856 -0.00002 0.00000 -0.00411 -0.00411 0.01445 D28 -3.12461 0.00001 0.00000 -0.00333 -0.00333 -3.12794 D29 3.14097 -0.00004 0.00000 -0.00339 -0.00339 3.13758 D30 -0.00220 0.00000 0.00000 -0.00261 -0.00261 -0.00481 D31 2.88221 0.00032 0.00000 0.00498 0.00499 2.88719 D32 -0.10470 0.00007 0.00000 0.00841 0.00841 -0.09629 D33 -1.91888 -0.00018 0.00000 -0.00280 -0.00280 -1.92168 D34 -0.39628 0.00035 0.00000 0.00863 0.00863 -0.38764 D35 2.90000 0.00010 0.00000 0.01207 0.01206 2.91206 D36 1.08582 -0.00015 0.00000 0.00086 0.00085 1.08667 D37 -0.98914 -0.00004 0.00000 -0.02036 -0.02033 -1.00947 D38 1.16673 0.00007 0.00000 -0.02012 -0.02009 1.14664 D39 3.13214 0.00002 0.00000 -0.02141 -0.02140 3.11073 D40 0.88677 -0.00013 0.00000 -0.01448 -0.01445 0.87231 D41 -3.10394 -0.00006 0.00000 -0.01984 -0.01981 -3.12375 D42 3.08476 -0.00007 0.00000 -0.01635 -0.01636 3.06841 D43 -0.90594 0.00000 0.00000 -0.02171 -0.02172 -0.92765 D44 -1.25759 -0.00007 0.00000 -0.01459 -0.01461 -1.27220 D45 1.03489 0.00000 0.00000 -0.01995 -0.01996 1.01493 D46 0.05841 -0.00020 0.00000 0.01974 0.01976 0.07816 D47 -1.81746 -0.00017 0.00000 0.01757 0.01761 -1.79985 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.044724 0.001800 NO RMS Displacement 0.008720 0.001200 NO Predicted change in Energy=-9.841738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072090 0.388901 -0.434071 2 6 0 -2.131355 1.257254 0.010198 3 6 0 -0.605251 -0.641229 0.587713 4 6 0 -1.652193 -1.524231 0.081051 5 6 0 -2.823557 -1.036407 -0.394915 6 1 0 -4.027236 0.729300 -0.827638 7 1 0 -2.298075 2.334781 -0.014924 8 1 0 -1.457370 -2.595269 0.117969 9 1 0 -3.609209 -1.697467 -0.761183 10 6 0 -0.860049 0.796271 0.555120 11 6 0 0.123892 1.691683 0.880752 12 1 0 0.986714 1.447402 1.489823 13 1 0 0.034058 2.750340 0.668258 14 6 0 0.621814 -1.145702 0.940371 15 1 0 0.839872 -2.205032 0.886092 16 1 0 1.302745 -0.631669 1.610660 17 16 0 1.893097 -0.213014 -0.808600 18 8 0 1.410023 1.152484 -0.659416 19 8 0 3.174059 -0.747629 -0.473869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.861906 2.503349 0.000000 4 C 2.437526 2.823344 1.460303 0.000000 5 C 1.447344 2.429844 2.458171 1.355216 0.000000 6 H 1.087691 2.138942 3.948614 3.397786 2.180324 7 H 2.135704 1.090638 3.476415 3.913866 3.432992 8 H 3.437636 3.912519 2.182896 1.089239 2.135315 9 H 2.179090 3.392560 3.458168 2.137588 1.090138 10 C 2.457148 1.457966 1.460271 2.497391 2.848972 11 C 3.693278 2.456162 2.461707 3.759801 4.213937 12 H 4.614725 3.456559 2.776785 4.216523 4.923384 13 H 4.054587 2.711339 3.452238 4.632516 4.861662 14 C 4.229541 3.770856 1.372788 2.460248 3.696690 15 H 4.875937 4.645730 2.150090 2.705913 4.053070 16 H 4.935754 4.233503 2.164939 3.445000 4.605705 17 S 5.015541 4.362148 2.893925 3.883278 4.805824 18 O 4.552271 3.605650 2.972215 4.134036 4.773301 19 O 6.348831 5.692213 3.927016 4.919731 6.005083 6 7 8 9 10 6 H 0.000000 7 H 2.495610 0.000000 8 H 4.307104 5.002983 0.000000 9 H 2.463404 4.305230 2.491861 0.000000 10 C 3.456527 2.181716 3.471374 3.938181 0.000000 11 C 4.590931 2.661153 4.632514 5.302673 1.369650 12 H 5.570098 3.720423 4.919219 6.006642 2.169833 13 H 4.776653 2.465415 5.576981 5.924499 2.151886 14 C 5.315557 4.642424 2.664694 4.593614 2.472972 15 H 5.935985 5.591819 2.453490 4.771316 3.465125 16 H 6.017162 4.940471 3.701633 5.557775 2.798366 17 S 5.994887 4.968612 4.214178 5.699231 3.233914 18 O 5.456296 3.945020 4.782459 5.772804 2.599078 19 O 7.359696 6.297312 5.021372 6.855470 4.440323 11 12 13 14 15 11 C 0.000000 12 H 1.084022 0.000000 13 H 1.083503 1.811125 0.000000 14 C 2.881360 2.675675 3.949512 0.000000 15 H 3.961950 3.704906 5.025187 1.082902 0.000000 16 H 2.705628 2.106421 3.733052 1.084982 1.792965 17 S 3.100302 2.976787 3.797184 2.354776 2.819469 18 O 2.077736 2.210294 2.491815 2.908995 3.739864 19 O 4.133855 3.668613 4.837339 2.944910 3.069519 16 17 18 19 16 H 0.000000 17 S 2.525195 0.000000 18 O 2.889283 1.456091 0.000000 19 O 2.803663 1.427838 2.599362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009917 0.276937 -0.590821 2 6 0 -2.128970 1.200132 -0.134708 3 6 0 -0.586033 -0.610283 0.645356 4 6 0 -1.568243 -1.555136 0.120949 5 6 0 -2.719788 -1.134680 -0.456780 6 1 0 -3.946728 0.562230 -1.064175 7 1 0 -2.327496 2.268289 -0.230195 8 1 0 -1.342688 -2.615206 0.229667 9 1 0 -3.457849 -1.841418 -0.836502 10 6 0 -0.883235 0.813629 0.516771 11 6 0 0.047914 1.759050 0.856010 12 1 0 0.875154 1.577874 1.532732 13 1 0 -0.060761 2.801132 0.579906 14 6 0 0.629864 -1.051943 1.104790 15 1 0 0.884345 -2.104352 1.123517 16 1 0 1.247709 -0.479477 1.788702 17 16 0 1.985708 -0.169325 -0.606246 18 8 0 1.450920 1.184363 -0.564657 19 8 0 3.257507 -0.640125 -0.159484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119231 0.6904222 0.5921542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2958511272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000881 -0.000499 -0.000186 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370739770784E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573487 0.000917242 0.000359035 2 6 -0.001021714 -0.000503731 -0.000522307 3 6 0.001414606 0.000180911 0.000402981 4 6 -0.000981966 0.000187538 -0.000600619 5 6 0.000906801 -0.000603597 0.000317563 6 1 0.000031190 0.000018150 0.000011804 7 1 0.000012166 -0.000017958 -0.000100427 8 1 -0.000011091 0.000025134 -0.000032871 9 1 -0.000018384 -0.000019644 0.000103384 10 6 -0.000414263 -0.001210206 0.000224814 11 6 0.000523243 0.000447925 0.000264119 12 1 0.000049807 0.000154563 0.000018394 13 1 0.000036751 0.000097473 -0.000164318 14 6 -0.000969961 0.000292510 -0.000356483 15 1 0.000034290 0.000270488 -0.000118259 16 1 -0.000083403 0.000024466 -0.000131345 17 16 -0.000991050 0.001480842 0.000250281 18 8 0.000860071 -0.001797895 0.000081613 19 8 0.000049417 0.000055790 -0.000007360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797895 RMS 0.000570056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823566 RMS 0.000297279 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01689 -0.00157 0.00644 0.01135 0.01216 Eigenvalues --- 0.01259 0.01590 0.01897 0.02159 0.02377 Eigenvalues --- 0.02590 0.02718 0.02911 0.03020 0.03736 Eigenvalues --- 0.04280 0.04894 0.05668 0.06919 0.07071 Eigenvalues --- 0.07355 0.09408 0.10187 0.10460 0.10950 Eigenvalues --- 0.11077 0.11166 0.12491 0.13697 0.15136 Eigenvalues --- 0.15436 0.15611 0.16563 0.25430 0.25531 Eigenvalues --- 0.26089 0.26297 0.26705 0.27085 0.27698 Eigenvalues --- 0.28067 0.28373 0.31480 0.40221 0.42813 Eigenvalues --- 0.47478 0.49701 0.51555 0.52567 0.56260 Eigenvalues --- 0.71089 Eigenvectors required to have negative eigenvalues: R15 R18 D22 D25 D34 1 0.73352 0.35374 -0.24564 -0.24245 0.18947 D31 R19 A30 A23 R12 1 0.18711 -0.15889 -0.15426 -0.12376 -0.10388 RFO step: Lambda0=3.686672062D-06 Lambda=-1.56782939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07908761 RMS(Int)= 0.00937640 Iteration 2 RMS(Cart)= 0.01107256 RMS(Int)= 0.00184646 Iteration 3 RMS(Cart)= 0.00017821 RMS(Int)= 0.00183989 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00183989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56084 -0.00102 0.00000 -0.01448 -0.01425 2.54659 R2 2.73508 0.00031 0.00000 0.01037 0.01076 2.74585 R3 2.05544 -0.00003 0.00000 -0.00023 -0.00023 2.05521 R4 2.06101 -0.00002 0.00000 0.00016 0.00016 2.06117 R5 2.75516 0.00040 0.00000 0.01245 0.01230 2.76745 R6 2.75957 0.00029 0.00000 0.01424 0.01403 2.77360 R7 2.75951 -0.00052 0.00000 -0.00954 -0.00903 2.75049 R8 2.59419 -0.00125 0.00000 -0.01289 -0.01235 2.58184 R9 2.56099 -0.00095 0.00000 -0.01340 -0.01323 2.54776 R10 2.05836 -0.00003 0.00000 0.00018 0.00018 2.05855 R11 2.06006 -0.00001 0.00000 0.00044 0.00044 2.06050 R12 2.58826 0.00085 0.00000 0.00579 0.00620 2.59446 R13 2.04850 0.00002 0.00000 -0.00135 -0.00135 2.04715 R14 2.04752 0.00012 0.00000 0.00078 0.00078 2.04830 R15 3.92635 0.00001 0.00000 0.03631 0.03580 3.96215 R16 2.04639 -0.00025 0.00000 -0.00152 -0.00152 2.04486 R17 2.05032 -0.00012 0.00000 -0.00441 -0.00441 2.04591 R18 4.44988 -0.00030 0.00000 0.00894 0.00883 4.45871 R19 2.75161 -0.00182 0.00000 -0.05704 -0.05794 2.69367 R20 2.69822 0.00002 0.00000 0.00652 0.00652 2.70474 A1 2.09781 0.00001 0.00000 -0.00236 -0.00226 2.09555 A2 2.12668 -0.00004 0.00000 0.00510 0.00505 2.13173 A3 2.05870 0.00002 0.00000 -0.00274 -0.00279 2.05591 A4 2.11696 -0.00003 0.00000 0.00341 0.00363 2.12059 A5 2.12380 -0.00001 0.00000 0.00122 0.00077 2.12458 A6 2.04237 0.00004 0.00000 -0.00465 -0.00443 2.03794 A7 2.05150 -0.00013 0.00000 -0.00779 -0.00792 2.04358 A8 2.10338 0.00001 0.00000 -0.01391 -0.01233 2.09104 A9 2.12169 0.00012 0.00000 0.02173 0.02019 2.14188 A10 2.12219 0.00004 0.00000 0.00442 0.00388 2.12607 A11 2.04269 0.00000 0.00000 -0.00554 -0.00528 2.03741 A12 2.11817 -0.00004 0.00000 0.00111 0.00139 2.11956 A13 2.10878 0.00008 0.00000 0.00082 0.00087 2.10964 A14 2.05367 -0.00001 0.00000 -0.00408 -0.00411 2.04956 A15 2.12074 -0.00007 0.00000 0.00326 0.00324 2.12398 A16 2.06206 0.00001 0.00000 0.00387 0.00375 2.06581 A17 2.10432 0.00011 0.00000 -0.01021 -0.00827 2.09605 A18 2.10936 -0.00014 0.00000 0.00432 0.00229 2.11164 A19 2.16284 0.00006 0.00000 0.00785 0.00659 2.16943 A20 2.13243 0.00003 0.00000 0.00381 0.00513 2.13756 A21 1.66975 -0.00021 0.00000 -0.03696 -0.03975 1.63000 A22 1.97835 -0.00007 0.00000 -0.00922 -0.00936 1.96899 A23 1.43570 0.00002 0.00000 0.00588 0.00582 1.44153 A24 1.73099 0.00008 0.00000 0.01823 0.02076 1.75175 A25 2.12539 -0.00002 0.00000 -0.01539 -0.01428 2.11110 A26 2.14788 0.00002 0.00000 0.01664 0.01623 2.16410 A27 1.71753 0.00008 0.00000 0.01701 0.01226 1.72980 A28 1.94771 0.00003 0.00000 -0.00362 -0.00383 1.94388 A29 1.81473 -0.00009 0.00000 -0.01356 -0.01087 1.80387 A30 1.50312 -0.00010 0.00000 0.00448 0.00532 1.50844 A31 1.68729 0.00008 0.00000 0.01960 0.00958 1.69688 A32 1.73343 0.00009 0.00000 -0.01160 -0.00867 1.72475 A33 2.24560 -0.00016 0.00000 -0.02469 -0.02274 2.22286 A34 2.12313 0.00020 0.00000 -0.01339 -0.02452 2.09861 D1 3.13707 -0.00007 0.00000 -0.00405 -0.00428 3.13279 D2 -0.01613 -0.00008 0.00000 -0.00636 -0.00669 -0.02282 D3 -0.00427 -0.00004 0.00000 -0.00608 -0.00613 -0.01041 D4 3.12571 -0.00005 0.00000 -0.00838 -0.00854 3.11717 D5 -0.00241 -0.00001 0.00000 0.01467 0.01460 0.01219 D6 3.13995 -0.00002 0.00000 0.01130 0.01150 -3.13174 D7 3.13894 -0.00005 0.00000 0.01662 0.01638 -3.12787 D8 -0.00189 -0.00005 0.00000 0.01325 0.01327 0.01138 D9 0.02201 0.00010 0.00000 -0.02643 -0.02615 -0.00415 D10 3.03389 -0.00003 0.00000 -0.04357 -0.04398 2.98991 D11 -3.13072 0.00009 0.00000 -0.02859 -0.02840 3.12406 D12 -0.11883 -0.00004 0.00000 -0.04573 -0.04623 -0.16506 D13 -0.00784 -0.00006 0.00000 -0.04344 -0.04353 -0.05137 D14 -3.13173 -0.00001 0.00000 -0.04266 -0.04284 3.10861 D15 -3.02793 -0.00002 0.00000 -0.04533 -0.04447 -3.07241 D16 0.13136 0.00003 0.00000 -0.04455 -0.04378 0.08758 D17 -0.00986 -0.00003 0.00000 0.04982 0.04951 0.03965 D18 -3.02136 0.00008 0.00000 0.06814 0.06832 -2.95303 D19 3.00888 -0.00008 0.00000 0.04907 0.04800 3.05689 D20 -0.00262 0.00003 0.00000 0.06739 0.06681 0.06420 D21 -0.03545 0.00008 0.00000 0.02075 0.02136 -0.01410 D22 -2.77396 -0.00004 0.00000 0.02903 0.02817 -2.74578 D23 1.92378 0.00002 0.00000 0.00990 0.01081 1.93459 D24 -3.05059 0.00013 0.00000 0.02100 0.02251 -3.02807 D25 0.49409 0.00001 0.00000 0.02927 0.02933 0.52343 D26 -1.09135 0.00007 0.00000 0.01015 0.01196 -1.07939 D27 0.01445 0.00009 0.00000 0.01130 0.01163 0.02608 D28 -3.12794 0.00009 0.00000 0.01480 0.01486 -3.11308 D29 3.13758 0.00003 0.00000 0.01042 0.01084 -3.13477 D30 -0.00481 0.00003 0.00000 0.01392 0.01407 0.00926 D31 2.88719 0.00005 0.00000 0.01517 0.01542 2.90261 D32 -0.09629 -0.00009 0.00000 -0.00398 -0.00469 -0.10098 D33 -1.92168 -0.00006 0.00000 -0.00209 -0.00424 -1.92593 D34 -0.38764 -0.00007 0.00000 -0.00251 -0.00281 -0.39045 D35 2.91206 -0.00021 0.00000 -0.02166 -0.02291 2.88915 D36 1.08667 -0.00018 0.00000 -0.01977 -0.02247 1.06420 D37 -1.00947 0.00012 0.00000 -0.21164 -0.20977 -1.21924 D38 1.14664 0.00020 0.00000 -0.19995 -0.19883 0.94781 D39 3.11073 0.00012 0.00000 -0.21009 -0.20911 2.90163 D40 0.87231 0.00012 0.00000 -0.18935 -0.18960 0.68271 D41 -3.12375 0.00001 0.00000 -0.21263 -0.21315 2.94628 D42 3.06841 0.00011 0.00000 -0.20404 -0.20411 2.86430 D43 -0.92765 0.00000 0.00000 -0.22731 -0.22766 -1.15531 D44 -1.27220 0.00012 0.00000 -0.20702 -0.20706 -1.47926 D45 1.01493 0.00001 0.00000 -0.23030 -0.23061 0.78431 D46 0.07816 0.00014 0.00000 0.24126 0.23914 0.31730 D47 -1.79985 0.00000 0.00000 0.24886 0.25083 -1.54903 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.462841 0.001800 NO RMS Displacement 0.084702 0.001200 NO Predicted change in Energy=-4.968363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089470 0.402557 -0.389706 2 6 0 -2.145751 1.259674 0.047055 3 6 0 -0.600246 -0.642473 0.577663 4 6 0 -1.651898 -1.516816 0.044954 5 6 0 -2.828032 -1.026756 -0.395775 6 1 0 -4.059963 0.742106 -0.744189 7 1 0 -2.313983 2.337324 0.054175 8 1 0 -1.443701 -2.586053 0.038692 9 1 0 -3.618029 -1.680334 -0.766788 10 6 0 -0.853058 0.790643 0.550681 11 6 0 0.148603 1.690312 0.819386 12 1 0 1.042886 1.457392 1.384681 13 1 0 0.060383 2.745636 0.588341 14 6 0 0.606293 -1.172903 0.937589 15 1 0 0.796590 -2.234384 0.848276 16 1 0 1.286957 -0.707641 1.639268 17 16 0 1.948685 -0.233847 -0.760395 18 8 0 1.327190 1.048583 -0.791571 19 8 0 3.236433 -0.562254 -0.228944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347596 0.000000 3 C 2.867774 2.507647 0.000000 4 C 2.437116 2.820069 1.467728 0.000000 5 C 1.453040 2.426803 2.461358 1.348218 0.000000 6 H 1.087569 2.134983 3.953984 3.394738 2.183557 7 H 2.131134 1.090725 3.477085 3.910605 3.432745 8 H 3.438586 3.909292 2.186186 1.089337 2.129915 9 H 2.181743 3.387269 3.462906 2.133385 1.090371 10 C 2.456924 1.464474 1.455495 2.493646 2.845917 11 C 3.688541 2.458863 2.461928 3.758619 4.209446 12 H 4.619253 3.463487 2.785784 4.231152 4.932041 13 H 4.045760 2.714425 3.451931 4.625546 4.852048 14 C 4.231130 3.779449 1.366251 2.452448 3.686978 15 H 4.856699 4.637647 2.135079 2.674944 4.017949 16 H 4.949989 4.264852 2.166284 3.439981 4.601779 17 S 5.091702 4.432492 2.907649 3.906251 4.855788 18 O 4.481711 3.578990 2.906798 4.019453 4.661497 19 O 6.401075 5.688893 3.921372 4.988185 6.084516 6 7 8 9 10 6 H 0.000000 7 H 2.496107 0.000000 8 H 4.305156 4.999727 0.000000 9 H 2.462525 4.303032 2.489343 0.000000 10 C 3.458798 2.184729 3.465988 3.935291 0.000000 11 C 4.588670 2.658666 4.629494 5.297614 1.372928 12 H 5.575195 3.716598 4.933990 6.016500 2.175940 13 H 4.771480 2.467725 5.566983 5.912386 2.158192 14 C 5.316915 4.650820 2.647165 4.583370 2.476877 15 H 5.914520 5.586302 2.407904 4.733315 3.458424 16 H 6.030936 4.975048 3.680593 5.549245 2.830114 17 S 6.087413 5.044282 4.204723 5.751580 3.258569 18 O 5.396072 3.954020 4.645186 5.648255 2.573258 19 O 7.429955 6.268559 5.105982 6.965847 4.377453 11 12 13 14 15 11 C 0.000000 12 H 1.083306 0.000000 13 H 1.083916 1.805282 0.000000 14 C 2.901974 2.703509 3.971769 0.000000 15 H 3.977934 3.738663 5.040850 1.082095 0.000000 16 H 2.778171 2.193571 3.812356 1.082647 1.788035 17 S 3.072196 2.877866 3.776519 2.359448 2.813769 18 O 2.096679 2.232493 2.527636 2.905974 3.707897 19 O 3.963300 3.390340 4.658046 2.941314 3.147897 16 17 18 19 16 H 0.000000 17 S 2.533919 0.000000 18 O 2.999153 1.425431 0.000000 19 O 2.704036 1.431289 2.560577 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.042985 0.327868 -0.504574 2 6 0 -2.143670 1.219156 -0.043215 3 6 0 -0.580848 -0.629422 0.611492 4 6 0 -1.582675 -1.542999 0.049401 5 6 0 -2.746743 -1.094001 -0.461518 6 1 0 -4.002401 0.633794 -0.915351 7 1 0 -2.338317 2.291994 -0.071700 8 1 0 -1.348375 -2.606384 0.080518 9 1 0 -3.500858 -1.776353 -0.854730 10 6 0 -0.866907 0.795675 0.535770 11 6 0 0.097683 1.726939 0.831142 12 1 0 0.967789 1.530682 1.445918 13 1 0 -0.004540 2.773801 0.569405 14 6 0 0.618632 -1.119926 1.044266 15 1 0 0.839053 -2.178013 0.991377 16 1 0 1.251535 -0.620639 1.766949 17 16 0 2.021482 -0.187779 -0.608037 18 8 0 1.371210 1.077164 -0.702476 19 8 0 3.288474 -0.470183 -0.005070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0876421 0.6831302 0.5899152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7925071242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006635 -0.001768 0.000587 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) = -0.195436505243E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003674733 -0.005646926 -0.001465649 2 6 0.005962774 0.003180772 0.003051318 3 6 -0.005413418 -0.002560212 -0.002153851 4 6 0.005772498 -0.000928170 0.001993070 5 6 -0.005234915 0.003425643 -0.001666736 6 1 -0.000041355 -0.000038312 -0.000308644 7 1 0.000209636 0.000041730 -0.000127557 8 1 -0.000085189 -0.000146359 0.000293422 9 1 0.000045070 0.000100847 -0.000168899 10 6 0.002019478 0.007984406 0.000317860 11 6 -0.004772165 -0.002923971 -0.000085467 12 1 -0.000534469 -0.000164593 0.000081690 13 1 -0.000915242 -0.000504292 0.000114552 14 6 0.002422723 -0.002574312 0.002136883 15 1 0.001033515 -0.000872672 0.000453518 16 1 0.000456667 0.001441675 -0.000157764 17 16 0.011257270 -0.020872712 0.000224577 18 8 -0.007725167 0.022172296 -0.001330926 19 8 -0.000782976 -0.001114839 -0.001201399 ------------------------------------------------------------------- Cartesian Forces: Max 0.022172296 RMS 0.005068498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023284340 RMS 0.002708705 Search for a saddle point. Step number 16 out of a maximum of 111 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 --- -0.01705 0.00135 0.00644 0.01136 0.01216 Eigenvalues --- 0.01261 0.01606 0.01898 0.02172 0.02380 Eigenvalues --- 0.02590 0.02719 0.02911 0.03020 0.03741 Eigenvalues --- 0.04308 0.04918 0.05664 0.06907 0.07060 Eigenvalues --- 0.07388 0.09442 0.10205 0.10508 0.10951 Eigenvalues --- 0.11078 0.11168 0.12760 0.13723 0.15136 Eigenvalues --- 0.15472 0.15609 0.16552 0.25433 0.25530 Eigenvalues --- 0.26128 0.26298 0.26771 0.27082 0.27700 Eigenvalues --- 0.28068 0.28918 0.31749 0.40222 0.43028 Eigenvalues --- 0.47485 0.49758 0.51626 0.52644 0.56261 Eigenvalues --- 0.71135 Eigenvectors required to have negative eigenvalues: R15 R18 D22 D25 D34 1 0.72234 0.35027 -0.24692 -0.24472 0.18782 D31 R19 A30 A23 R12 1 0.18273 -0.16278 -0.14915 -0.12360 -0.09818 RFO step: Lambda0=7.589633101D-05 Lambda=-2.92012277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03711918 RMS(Int)= 0.00122339 Iteration 2 RMS(Cart)= 0.00136669 RMS(Int)= 0.00030567 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00030567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54659 0.00603 0.00000 0.01417 0.01420 2.56078 R2 2.74585 -0.00192 0.00000 -0.01055 -0.01052 2.73533 R3 2.05521 0.00013 0.00000 0.00020 0.00020 2.05541 R4 2.06117 0.00001 0.00000 -0.00019 -0.00019 2.06098 R5 2.76745 -0.00224 0.00000 -0.01065 -0.01065 2.75681 R6 2.77360 -0.00130 0.00000 -0.01224 -0.01226 2.76134 R7 2.75049 0.00467 0.00000 0.01167 0.01173 2.76222 R8 2.58184 0.00573 0.00000 0.00752 0.00755 2.58939 R9 2.54776 0.00523 0.00000 0.01328 0.01329 2.56105 R10 2.05855 0.00013 0.00000 -0.00006 -0.00006 2.05849 R11 2.06050 -0.00004 0.00000 -0.00046 -0.00046 2.06004 R12 2.59446 -0.00526 0.00000 -0.00886 -0.00880 2.58566 R13 2.04715 -0.00036 0.00000 -0.00022 -0.00022 2.04693 R14 2.04830 -0.00044 0.00000 -0.00060 -0.00060 2.04770 R15 3.96215 0.00151 0.00000 0.01703 0.01697 3.97911 R16 2.04486 0.00100 0.00000 0.00096 0.00096 2.04582 R17 2.04591 0.00080 0.00000 0.00366 0.00366 2.04957 R18 4.45871 0.00121 0.00000 -0.00567 -0.00567 4.45304 R19 2.69367 0.02328 0.00000 0.06669 0.06660 2.76027 R20 2.70474 -0.00089 0.00000 -0.00449 -0.00449 2.70026 A1 2.09555 0.00008 0.00000 0.00152 0.00153 2.09708 A2 2.13173 0.00006 0.00000 -0.00466 -0.00466 2.12706 A3 2.05591 -0.00015 0.00000 0.00314 0.00313 2.05904 A4 2.12059 0.00009 0.00000 -0.00362 -0.00361 2.11698 A5 2.12458 0.00012 0.00000 -0.00010 -0.00012 2.12445 A6 2.03794 -0.00021 0.00000 0.00377 0.00378 2.04171 A7 2.04358 0.00031 0.00000 0.00471 0.00470 2.04828 A8 2.09104 -0.00056 0.00000 0.00685 0.00696 2.09800 A9 2.14188 0.00028 0.00000 -0.01151 -0.01163 2.13025 A10 2.12607 0.00004 0.00000 -0.00172 -0.00178 2.12429 A11 2.03741 -0.00003 0.00000 0.00460 0.00463 2.04204 A12 2.11956 -0.00001 0.00000 -0.00292 -0.00288 2.11667 A13 2.10964 -0.00033 0.00000 -0.00083 -0.00084 2.10880 A14 2.04956 0.00008 0.00000 0.00413 0.00414 2.05370 A15 2.12398 0.00025 0.00000 -0.00330 -0.00329 2.12069 A16 2.06581 -0.00021 0.00000 -0.00283 -0.00289 2.06292 A17 2.09605 -0.00083 0.00000 0.00509 0.00528 2.10133 A18 2.11164 0.00112 0.00000 -0.00122 -0.00138 2.11027 A19 2.16943 -0.00057 0.00000 -0.00372 -0.00380 2.16563 A20 2.13756 -0.00016 0.00000 -0.00348 -0.00337 2.13420 A21 1.63000 0.00131 0.00000 0.01462 0.01451 1.64451 A22 1.96899 0.00061 0.00000 0.00703 0.00701 1.97600 A23 1.44153 -0.00001 0.00000 -0.00730 -0.00756 1.43397 A24 1.75175 -0.00063 0.00000 -0.00762 -0.00721 1.74454 A25 2.11110 0.00054 0.00000 0.00947 0.00958 2.12068 A26 2.16410 -0.00057 0.00000 -0.01040 -0.01038 2.15372 A27 1.72980 0.00134 0.00000 0.00149 0.00046 1.73025 A28 1.94388 0.00006 0.00000 0.00570 0.00560 1.94948 A29 1.80387 -0.00134 0.00000 -0.00434 -0.00382 1.80004 A30 1.50844 -0.00036 0.00000 -0.01207 -0.01182 1.49662 A31 1.69688 -0.00195 0.00000 -0.00231 -0.00377 1.69311 A32 1.72475 0.00000 0.00000 0.00345 0.00402 1.72877 A33 2.22286 0.00154 0.00000 0.00361 0.00379 2.22665 A34 2.09861 -0.00160 0.00000 0.00193 0.00004 2.09865 D1 3.13279 0.00015 0.00000 -0.00134 -0.00136 3.13143 D2 -0.02282 0.00023 0.00000 0.00281 0.00275 -0.02007 D3 -0.01041 0.00014 0.00000 0.00284 0.00284 -0.00757 D4 3.11717 0.00021 0.00000 0.00699 0.00694 3.12411 D5 0.01219 -0.00009 0.00000 -0.00721 -0.00724 0.00495 D6 -3.13174 -0.00006 0.00000 -0.00506 -0.00502 -3.13677 D7 -3.12787 -0.00008 0.00000 -0.01120 -0.01127 -3.13914 D8 0.01138 -0.00004 0.00000 -0.00905 -0.00905 0.00234 D9 -0.00415 -0.00007 0.00000 0.01100 0.01107 0.00692 D10 2.98991 0.00061 0.00000 0.01881 0.01880 3.00871 D11 3.12406 0.00000 0.00000 0.01491 0.01495 3.13901 D12 -0.16506 0.00068 0.00000 0.02272 0.02268 -0.14239 D13 -0.05137 0.00031 0.00000 0.01598 0.01599 -0.03538 D14 3.10861 0.00029 0.00000 0.01796 0.01794 3.12655 D15 -3.07241 -0.00006 0.00000 0.01640 0.01662 -3.05579 D16 0.08758 -0.00008 0.00000 0.01838 0.01857 0.10614 D17 0.03965 -0.00017 0.00000 -0.01960 -0.01970 0.01996 D18 -2.95303 -0.00069 0.00000 -0.02803 -0.02805 -2.98109 D19 3.05689 0.00014 0.00000 -0.01862 -0.01892 3.03796 D20 0.06420 -0.00038 0.00000 -0.02705 -0.02728 0.03692 D21 -0.01410 -0.00036 0.00000 -0.01703 -0.01692 -0.03102 D22 -2.74578 -0.00046 0.00000 -0.03305 -0.03327 -2.77906 D23 1.93459 -0.00083 0.00000 -0.01744 -0.01738 1.91721 D24 -3.02807 -0.00074 0.00000 -0.01784 -0.01751 -3.04559 D25 0.52343 -0.00084 0.00000 -0.03386 -0.03386 0.48956 D26 -1.07939 -0.00122 0.00000 -0.01826 -0.01797 -1.09736 D27 0.02608 -0.00018 0.00000 -0.00264 -0.00258 0.02350 D28 -3.11308 -0.00022 0.00000 -0.00489 -0.00489 -3.11797 D29 -3.13477 -0.00016 0.00000 -0.00464 -0.00453 -3.13930 D30 0.00926 -0.00019 0.00000 -0.00689 -0.00684 0.00242 D31 2.90261 -0.00056 0.00000 0.00763 0.00755 2.91016 D32 -0.10098 0.00042 0.00000 0.00867 0.00853 -0.09245 D33 -1.92593 0.00033 0.00000 0.00881 0.00827 -1.91766 D34 -0.39045 0.00002 0.00000 0.01552 0.01538 -0.37507 D35 2.88915 0.00101 0.00000 0.01656 0.01637 2.90551 D36 1.06420 0.00092 0.00000 0.01670 0.01610 1.08030 D37 -1.21924 0.00121 0.00000 0.07967 0.07985 -1.13940 D38 0.94781 0.00048 0.00000 0.07433 0.07440 1.02220 D39 2.90163 0.00115 0.00000 0.08094 0.08100 2.98262 D40 0.68271 -0.00058 0.00000 0.08079 0.08094 0.76365 D41 2.94628 0.00044 0.00000 0.08490 0.08495 3.03123 D42 2.86430 0.00006 0.00000 0.09014 0.09017 2.95447 D43 -1.15531 0.00108 0.00000 0.09424 0.09418 -1.06113 D44 -1.47926 0.00001 0.00000 0.09311 0.09319 -1.38607 D45 0.78431 0.00103 0.00000 0.09721 0.09720 0.88151 D46 0.31730 -0.00169 0.00000 -0.09726 -0.09725 0.22005 D47 -1.54903 -0.00061 0.00000 -0.10117 -0.10074 -1.64977 Item Value Threshold Converged? Maximum Force 0.023284 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.183101 0.001800 NO RMS Displacement 0.037259 0.001200 NO Predicted change in Energy=-1.566316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084701 0.395502 -0.407565 2 6 0 -2.140669 1.260561 0.036051 3 6 0 -0.604206 -0.642298 0.582213 4 6 0 -1.649197 -1.518889 0.057995 5 6 0 -2.827848 -1.028966 -0.397481 6 1 0 -4.047270 0.737737 -0.780895 7 1 0 -2.310834 2.337799 0.028018 8 1 0 -1.447313 -2.589287 0.066936 9 1 0 -3.613631 -1.687651 -0.767688 10 6 0 -0.859005 0.796790 0.556111 11 6 0 0.132987 1.691690 0.851540 12 1 0 1.019097 1.448204 1.424971 13 1 0 0.040965 2.749656 0.636078 14 6 0 0.613149 -1.158893 0.941023 15 1 0 0.819837 -2.219428 0.873430 16 1 0 1.297630 -0.659324 1.617959 17 16 0 1.930919 -0.245390 -0.785780 18 8 0 1.359921 1.098669 -0.753686 19 8 0 3.220058 -0.655716 -0.325837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355108 0.000000 3 C 2.865230 2.505969 0.000000 4 C 2.437685 2.822652 1.461240 0.000000 5 C 1.447475 2.429423 2.460467 1.355249 0.000000 6 H 1.087676 2.139128 3.951866 3.398065 2.180650 7 H 2.135678 1.090626 3.478605 3.913145 3.432705 8 H 3.437318 3.911908 2.183370 1.089307 2.134517 9 H 2.179216 3.392280 3.460005 2.137577 1.090125 10 C 2.458338 1.458839 1.461703 2.496976 2.849398 11 C 3.690388 2.453652 2.462415 3.756822 4.210530 12 H 4.616007 3.456650 2.777688 4.218063 4.925108 13 H 4.049817 2.708683 3.453186 4.627234 4.855545 14 C 4.231894 3.775744 1.370244 2.455106 3.694446 15 H 4.870752 4.645011 2.144772 2.692920 4.042032 16 H 4.941682 4.243853 2.165649 3.443272 4.606321 17 S 5.070526 4.418272 2.907885 3.892427 4.838453 18 O 4.513192 3.592217 2.945061 4.070040 4.710746 19 O 6.392317 5.704426 3.930614 4.960044 6.059836 6 7 8 9 10 6 H 0.000000 7 H 2.495947 0.000000 8 H 4.306702 5.002336 0.000000 9 H 2.463883 4.305192 2.490478 0.000000 10 C 3.457760 2.182064 3.471442 3.938636 0.000000 11 C 4.587964 2.658554 4.630303 5.298961 1.368273 12 H 5.571237 3.719046 4.922272 6.008619 2.169452 13 H 4.771718 2.463803 5.571642 5.917459 2.151749 14 C 5.318055 4.648668 2.656230 4.589657 2.477920 15 H 5.930459 5.593223 2.434583 4.757278 3.466522 16 H 6.022809 4.952946 3.696638 5.556010 2.810491 17 S 6.058490 5.032654 4.199217 5.729090 3.266571 18 O 5.419292 3.952335 4.706910 5.700876 2.594288 19 O 7.413693 6.298977 5.067279 6.925274 4.418864 11 12 13 14 15 11 C 0.000000 12 H 1.083190 0.000000 13 H 1.083597 1.809108 0.000000 14 C 2.892124 2.682527 3.961961 0.000000 15 H 3.971031 3.714219 5.035352 1.082601 0.000000 16 H 2.733324 2.134596 3.763567 1.084585 1.793469 17 S 3.108964 2.930375 3.816268 2.356449 2.807901 18 O 2.105657 2.232685 2.529198 2.919982 3.734832 19 O 4.052966 3.512269 4.756938 2.941784 3.105559 16 17 18 19 16 H 0.000000 17 S 2.519991 0.000000 18 O 2.952816 1.460673 0.000000 19 O 2.733877 1.428913 2.592495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034013 0.293124 -0.542553 2 6 0 -2.145970 1.206453 -0.080463 3 6 0 -0.583219 -0.620137 0.627535 4 6 0 -1.566920 -1.551518 0.079735 5 6 0 -2.732220 -1.120208 -0.461327 6 1 0 -3.983726 0.587517 -0.983480 7 1 0 -2.350150 2.276088 -0.140922 8 1 0 -1.331366 -2.613189 0.142639 9 1 0 -3.473330 -1.819187 -0.849344 10 6 0 -0.882501 0.807262 0.529868 11 6 0 0.061077 1.746460 0.845681 12 1 0 0.919629 1.555592 1.477945 13 1 0 -0.052405 2.791724 0.583518 14 6 0 0.627202 -1.080393 1.075432 15 1 0 0.871697 -2.134937 1.061869 16 1 0 1.254486 -0.532252 1.769968 17 16 0 2.013240 -0.187657 -0.608246 18 8 0 1.398143 1.136094 -0.662131 19 8 0 3.285945 -0.535482 -0.059581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0476056 0.6838101 0.5891114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2424512015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004426 0.001051 -0.001863 Ang= 0.56 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) = -0.331138596761E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980214 0.001419917 0.000597157 2 6 -0.001677001 -0.000872552 -0.000567749 3 6 -0.000370076 0.000661627 -0.000520877 4 6 -0.001760588 0.000160917 -0.000487416 5 6 0.001345706 -0.000934216 0.000550449 6 1 0.000048462 0.000023073 -0.000035748 7 1 0.000004474 -0.000018797 -0.000074173 8 1 -0.000078490 0.000017174 0.000101950 9 1 0.000054780 -0.000008263 -0.000071149 10 6 0.000625039 -0.000707429 -0.000006997 11 6 -0.000326986 -0.000124934 -0.000112917 12 1 0.000075679 0.000188967 0.000035738 13 1 -0.000155501 -0.000029426 -0.000032807 14 6 0.000746847 -0.000059697 0.000111313 15 1 0.000311759 -0.000103380 0.000383635 16 1 -0.000322803 0.000193500 0.000290151 17 16 -0.004041888 0.005975341 -0.000856707 18 8 0.004228816 -0.005602770 0.000920850 19 8 0.000311556 -0.000179050 -0.000224703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975341 RMS 0.001449061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375301 RMS 0.000721067 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02337 -0.00483 0.00646 0.01134 0.01215 Eigenvalues --- 0.01524 0.01630 0.01942 0.02179 0.02313 Eigenvalues --- 0.02585 0.02671 0.02857 0.03017 0.03742 Eigenvalues --- 0.04298 0.04879 0.05676 0.06911 0.07062 Eigenvalues --- 0.07374 0.09423 0.10214 0.10516 0.10951 Eigenvalues --- 0.11078 0.11171 0.12697 0.13700 0.15137 Eigenvalues --- 0.15447 0.15612 0.16557 0.25432 0.25532 Eigenvalues --- 0.26167 0.26299 0.26852 0.27057 0.27697 Eigenvalues --- 0.28068 0.29976 0.32882 0.40222 0.43173 Eigenvalues --- 0.47490 0.49701 0.51564 0.52695 0.56263 Eigenvalues --- 0.71200 Eigenvectors required to have negative eigenvalues: R15 R18 D25 D22 R19 1 0.62003 0.43662 -0.27374 -0.25429 -0.17285 A30 D41 D43 D34 D31 1 -0.15888 0.15218 0.15211 0.15110 0.13504 RFO step: Lambda0=1.086006879D-04 Lambda=-5.40026738D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07084538 RMS(Int)= 0.00859177 Iteration 2 RMS(Cart)= 0.01207011 RMS(Int)= 0.00192638 Iteration 3 RMS(Cart)= 0.00014546 RMS(Int)= 0.00192363 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00192363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56078 -0.00155 0.00000 -0.00914 -0.00872 2.55206 R2 2.73533 0.00051 0.00000 0.00235 0.00305 2.73838 R3 2.05541 -0.00002 0.00000 0.00012 0.00012 2.05553 R4 2.06098 -0.00002 0.00000 -0.00005 -0.00005 2.06093 R5 2.75681 0.00054 0.00000 -0.00164 -0.00190 2.75491 R6 2.76134 0.00049 0.00000 -0.00089 -0.00129 2.76006 R7 2.76222 -0.00086 0.00000 -0.02789 -0.02736 2.73486 R8 2.58939 0.00051 0.00000 0.02508 0.02486 2.61425 R9 2.56105 -0.00147 0.00000 -0.00908 -0.00879 2.55226 R10 2.05849 -0.00003 0.00000 -0.00047 -0.00047 2.05802 R11 2.06004 -0.00001 0.00000 0.00036 0.00036 2.06040 R12 2.58566 0.00005 0.00000 0.02602 0.02750 2.61316 R13 2.04693 0.00004 0.00000 0.00492 0.00492 2.05185 R14 2.04770 -0.00001 0.00000 0.00048 0.00048 2.04818 R15 3.97911 0.00023 0.00000 -0.24070 -0.24105 3.73806 R16 2.04582 0.00014 0.00000 0.00377 0.00377 2.04959 R17 2.04957 0.00007 0.00000 0.00432 0.00432 2.05389 R18 4.45304 0.00039 0.00000 -0.08497 -0.08545 4.36760 R19 2.76027 -0.00638 0.00000 -0.03590 -0.03709 2.72318 R20 2.70026 0.00026 0.00000 0.00665 0.00665 2.70690 A1 2.09708 0.00011 0.00000 0.00066 0.00092 2.09800 A2 2.12706 -0.00008 0.00000 0.00047 0.00033 2.12740 A3 2.05904 -0.00002 0.00000 -0.00113 -0.00126 2.05778 A4 2.11698 -0.00002 0.00000 0.00158 0.00192 2.11890 A5 2.12445 -0.00002 0.00000 -0.00315 -0.00383 2.12063 A6 2.04171 0.00004 0.00000 0.00159 0.00193 2.04364 A7 2.04828 0.00002 0.00000 0.00831 0.00873 2.05701 A8 2.09800 0.00043 0.00000 0.00988 0.01349 2.11149 A9 2.13025 -0.00045 0.00000 -0.01790 -0.02193 2.10831 A10 2.12429 -0.00008 0.00000 -0.00607 -0.00704 2.11724 A11 2.04204 0.00007 0.00000 0.00169 0.00216 2.04421 A12 2.11667 0.00001 0.00000 0.00440 0.00489 2.12156 A13 2.10880 0.00008 0.00000 -0.00026 -0.00014 2.10866 A14 2.05370 -0.00002 0.00000 -0.00078 -0.00084 2.05286 A15 2.12069 -0.00007 0.00000 0.00104 0.00098 2.12167 A16 2.06292 -0.00010 0.00000 0.00158 0.00125 2.06417 A17 2.10133 0.00036 0.00000 0.00607 0.00851 2.10984 A18 2.11027 -0.00026 0.00000 -0.00581 -0.00807 2.10220 A19 2.16563 0.00011 0.00000 -0.00678 -0.00931 2.15632 A20 2.13420 -0.00010 0.00000 -0.00804 -0.00714 2.12706 A21 1.64451 0.00007 0.00000 0.05784 0.05402 1.69853 A22 1.97600 -0.00002 0.00000 0.00659 0.00609 1.98209 A23 1.43397 -0.00015 0.00000 0.03405 0.03566 1.46963 A24 1.74454 0.00016 0.00000 -0.03325 -0.03112 1.71342 A25 2.12068 -0.00002 0.00000 -0.00295 -0.00127 2.11941 A26 2.15372 0.00008 0.00000 -0.01923 -0.02202 2.13170 A27 1.73025 -0.00053 0.00000 -0.01356 -0.01617 1.71408 A28 1.94948 -0.00008 0.00000 -0.00811 -0.01058 1.93891 A29 1.80004 0.00045 0.00000 0.04748 0.04905 1.84909 A30 1.49662 0.00022 0.00000 0.05168 0.05213 1.54875 A31 1.69311 0.00040 0.00000 0.00004 -0.00948 1.68362 A32 1.72877 -0.00019 0.00000 0.00781 0.00919 1.73796 A33 2.22665 -0.00045 0.00000 0.00116 0.00479 2.23144 A34 2.09865 0.00070 0.00000 0.06106 0.05114 2.14979 D1 3.13143 -0.00002 0.00000 -0.00234 -0.00262 3.12882 D2 -0.02007 0.00001 0.00000 0.00035 0.00022 -0.01986 D3 -0.00757 0.00001 0.00000 -0.00142 -0.00149 -0.00906 D4 3.12411 0.00004 0.00000 0.00128 0.00134 3.12545 D5 0.00495 -0.00002 0.00000 -0.01235 -0.01218 -0.00724 D6 -3.13677 0.00003 0.00000 -0.00833 -0.00809 3.13833 D7 -3.13914 -0.00005 0.00000 -0.01323 -0.01327 3.13078 D8 0.00234 0.00000 0.00000 -0.00921 -0.00918 -0.00684 D9 0.00692 0.00004 0.00000 0.03326 0.03326 0.04018 D10 3.00871 0.00002 0.00000 0.04752 0.04692 3.05563 D11 3.13901 0.00006 0.00000 0.03585 0.03597 -3.10820 D12 -0.14239 0.00005 0.00000 0.05011 0.04963 -0.09275 D13 -0.03538 0.00006 0.00000 0.04372 0.04351 0.00812 D14 3.12655 0.00005 0.00000 0.04291 0.04283 -3.11380 D15 -3.05579 0.00011 0.00000 0.04229 0.04245 -3.01333 D16 0.10614 0.00011 0.00000 0.04149 0.04178 0.14793 D17 0.01996 -0.00007 0.00000 -0.05341 -0.05343 -0.03347 D18 -2.98109 -0.00011 0.00000 -0.06874 -0.06840 -3.04949 D19 3.03796 -0.00006 0.00000 -0.04985 -0.04975 2.98821 D20 0.03692 -0.00009 0.00000 -0.06519 -0.06473 -0.02781 D21 -0.03102 0.00009 0.00000 -0.00897 -0.00848 -0.03950 D22 -2.77906 0.00018 0.00000 0.08936 0.08861 -2.69044 D23 1.91721 0.00025 0.00000 0.03910 0.04036 1.95757 D24 -3.04559 0.00011 0.00000 -0.01244 -0.01184 -3.05743 D25 0.48956 0.00020 0.00000 0.08588 0.08526 0.57482 D26 -1.09736 0.00027 0.00000 0.03562 0.03701 -1.06035 D27 0.02350 -0.00002 0.00000 -0.01091 -0.01064 0.01286 D28 -3.11797 -0.00007 0.00000 -0.01509 -0.01489 -3.13286 D29 -3.13930 -0.00001 0.00000 -0.01011 -0.00998 3.13391 D30 0.00242 -0.00006 0.00000 -0.01429 -0.01423 -0.01181 D31 2.91016 -0.00010 0.00000 -0.09105 -0.09000 2.82016 D32 -0.09245 -0.00002 0.00000 -0.01421 -0.01476 -0.10721 D33 -1.91766 -0.00023 0.00000 -0.01101 -0.01159 -1.92925 D34 -0.37507 -0.00010 0.00000 -0.07577 -0.07525 -0.45032 D35 2.90551 -0.00002 0.00000 0.00107 -0.00002 2.90549 D36 1.08030 -0.00023 0.00000 0.00427 0.00316 1.08346 D37 -1.13940 0.00016 0.00000 0.20666 0.20717 -0.93223 D38 1.02220 0.00027 0.00000 0.19297 0.19514 1.21735 D39 2.98262 0.00022 0.00000 0.20677 0.20766 -3.09290 D40 0.76365 0.00076 0.00000 0.17219 0.16842 0.93207 D41 3.03123 0.00035 0.00000 0.17572 0.17319 -3.07876 D42 2.95447 0.00068 0.00000 0.18082 0.17848 3.13295 D43 -1.06113 0.00028 0.00000 0.18435 0.18325 -0.87789 D44 -1.38607 0.00066 0.00000 0.18447 0.18354 -1.20254 D45 0.88151 0.00025 0.00000 0.18801 0.18830 1.06981 D46 0.22005 -0.00064 0.00000 -0.21979 -0.22440 -0.00435 D47 -1.64977 -0.00057 0.00000 -0.23051 -0.23020 -1.87998 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.375272 0.001800 NO RMS Displacement 0.075775 0.001200 NO Predicted change in Energy=-2.680369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067215 0.386032 -0.440409 2 6 0 -2.120351 1.250245 -0.015658 3 6 0 -0.607013 -0.642895 0.570843 4 6 0 -1.663130 -1.530853 0.091903 5 6 0 -2.830613 -1.042323 -0.379732 6 1 0 -4.020233 0.727680 -0.838159 7 1 0 -2.273046 2.329045 -0.063396 8 1 0 -1.475275 -2.602040 0.149452 9 1 0 -3.624891 -1.701620 -0.730793 10 6 0 -0.853829 0.782664 0.534411 11 6 0 0.146499 1.675865 0.871662 12 1 0 0.970983 1.431210 1.534473 13 1 0 0.066987 2.734105 0.651344 14 6 0 0.639441 -1.137472 0.910763 15 1 0 0.858021 -2.198907 0.866850 16 1 0 1.286097 -0.634199 1.624793 17 16 0 1.856613 -0.167348 -0.797788 18 8 0 1.416982 1.184721 -0.562743 19 8 0 3.143862 -0.733141 -0.524422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350492 0.000000 3 C 2.852002 2.493622 0.000000 4 C 2.435007 2.820483 1.460560 0.000000 5 C 1.449089 2.427528 2.451028 1.350600 0.000000 6 H 1.087737 2.135213 3.938761 3.394396 2.181344 7 H 2.132638 1.090598 3.465595 3.910873 3.431774 8 H 3.436682 3.909409 2.183964 1.089056 2.133002 9 H 2.180279 3.389479 3.452933 2.134127 1.090318 10 C 2.450850 1.457835 1.447226 2.490611 2.841463 11 C 3.703128 2.471254 2.456607 3.763751 4.221106 12 H 4.615148 3.462946 2.778590 4.218219 4.922873 13 H 4.065537 2.726019 3.444544 4.636393 4.870381 14 C 4.229187 3.765089 1.383401 2.475300 3.703473 15 H 4.878352 4.641785 2.157573 2.720853 4.061734 16 H 4.925166 4.224464 2.166738 3.442627 4.596955 17 S 4.967699 4.293895 2.858102 3.878052 4.786486 18 O 4.556412 3.579989 2.953261 4.158124 4.799509 19 O 6.311662 5.648415 3.908556 4.911555 5.984220 6 7 8 9 10 6 H 0.000000 7 H 2.493450 0.000000 8 H 4.305720 4.999734 0.000000 9 H 2.463599 4.303390 2.491272 0.000000 10 C 3.451534 2.182394 3.462746 3.930801 0.000000 11 C 4.602630 2.674916 4.631653 5.310240 1.382824 12 H 5.571047 3.725992 4.916255 6.005673 2.179604 13 H 4.790588 2.480056 5.577178 5.934301 2.160948 14 C 5.315081 4.631231 2.682644 4.604074 2.461385 15 H 5.938799 5.583126 2.474156 4.785004 3.454087 16 H 6.006496 4.929330 3.697865 5.550314 2.788498 17 S 5.944748 4.881126 4.233966 5.692571 3.166035 18 O 5.463337 3.895527 4.817877 5.812030 2.553817 19 O 7.318244 6.239585 5.028252 6.840801 4.404581 11 12 13 14 15 11 C 0.000000 12 H 1.085793 0.000000 13 H 1.083851 1.815120 0.000000 14 C 2.856464 2.664030 3.922258 0.000000 15 H 3.939562 3.692727 5.000679 1.084597 0.000000 16 H 2.683708 2.091260 3.712049 1.086870 1.790541 17 S 3.018110 2.962966 3.704211 2.311233 2.809883 18 O 1.978096 2.158237 2.386857 2.858036 3.715523 19 O 4.091032 3.693896 4.782404 2.914681 3.051094 16 17 18 19 16 H 0.000000 17 S 2.532259 0.000000 18 O 2.847967 1.441046 0.000000 19 O 2.842570 1.432432 2.581042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995857 0.307868 -0.589695 2 6 0 -2.093401 1.213292 -0.154254 3 6 0 -0.587970 -0.613491 0.629768 4 6 0 -1.595548 -1.547821 0.134744 5 6 0 -2.738740 -1.109894 -0.435741 6 1 0 -3.927230 0.607618 -1.064948 7 1 0 -2.261526 2.284533 -0.270796 8 1 0 -1.393103 -2.610199 0.262861 9 1 0 -3.497248 -1.803588 -0.799398 10 6 0 -0.856785 0.802569 0.499483 11 6 0 0.104122 1.733346 0.849507 12 1 0 0.888557 1.541994 1.575450 13 1 0 0.020441 2.776309 0.566738 14 6 0 0.642568 -1.062888 1.074312 15 1 0 0.882006 -2.120344 1.102725 16 1 0 1.233232 -0.508524 1.798938 17 16 0 1.949660 -0.160813 -0.604844 18 8 0 1.472334 1.192448 -0.472722 19 8 0 3.226413 -0.684033 -0.220129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361854 0.7001948 0.5977140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3660858020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002656 -0.001180 0.006514 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) = -0.366542803533E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004568328 -0.006558543 -0.002339660 2 6 0.007838881 0.003948981 0.002896516 3 6 0.000870232 -0.002631114 0.001184727 4 6 0.007877492 -0.000742286 0.002722801 5 6 -0.006161318 0.004529140 -0.002541643 6 1 -0.000144197 -0.000132256 0.000044974 7 1 0.000022990 0.000096837 0.000262334 8 1 0.000313518 -0.000058990 -0.000165909 9 1 -0.000262097 0.000073031 0.000213182 10 6 -0.003630321 0.001658453 0.000419341 11 6 0.004423801 -0.001246830 -0.004885489 12 1 -0.001084730 0.000292167 0.001678775 13 1 -0.000321257 0.000240055 -0.000219827 14 6 -0.000375018 0.000755415 -0.003286778 15 1 -0.000019793 0.001318718 -0.000985183 16 1 0.000189640 -0.000263311 -0.001203795 17 16 0.008564055 -0.023573872 0.001694199 18 8 -0.012054906 0.022531233 0.004937009 19 8 -0.001478645 -0.000236829 -0.000425574 ------------------------------------------------------------------- Cartesian Forces: Max 0.023573872 RMS 0.005448448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022575784 RMS 0.002680988 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04586 0.00304 0.00740 0.01138 0.01226 Eigenvalues --- 0.01357 0.01736 0.01912 0.02192 0.02315 Eigenvalues --- 0.02583 0.02665 0.02854 0.03019 0.03747 Eigenvalues --- 0.04315 0.04899 0.05684 0.06945 0.07091 Eigenvalues --- 0.07409 0.09903 0.10221 0.10503 0.10951 Eigenvalues --- 0.11077 0.11172 0.12492 0.13776 0.15138 Eigenvalues --- 0.15424 0.15608 0.16580 0.25430 0.25534 Eigenvalues --- 0.26168 0.26298 0.26867 0.27068 0.27696 Eigenvalues --- 0.28068 0.30124 0.33713 0.40274 0.43142 Eigenvalues --- 0.47484 0.49622 0.51524 0.52716 0.56264 Eigenvalues --- 0.71292 Eigenvectors required to have negative eigenvalues: R15 R18 D25 D22 D34 1 0.72074 0.38579 -0.23051 -0.22138 0.20198 R19 D31 A23 A30 R12 1 -0.20049 0.18967 -0.13515 -0.12684 -0.10913 RFO step: Lambda0=2.075266636D-03 Lambda=-2.18531304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02747620 RMS(Int)= 0.00069836 Iteration 2 RMS(Cart)= 0.00058781 RMS(Int)= 0.00024382 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00024382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55206 0.00695 0.00000 0.00746 0.00751 2.55957 R2 2.73838 -0.00258 0.00000 -0.00314 -0.00306 2.73532 R3 2.05553 0.00007 0.00000 -0.00016 -0.00016 2.05536 R4 2.06093 0.00008 0.00000 0.00006 0.00006 2.06099 R5 2.75491 -0.00276 0.00000 0.00026 0.00023 2.75514 R6 2.76006 -0.00239 0.00000 -0.00047 -0.00051 2.75955 R7 2.73486 0.00272 0.00000 0.02022 0.02026 2.75512 R8 2.61425 -0.00171 0.00000 -0.01938 -0.01943 2.59482 R9 2.55226 0.00677 0.00000 0.00746 0.00749 2.55975 R10 2.05802 0.00010 0.00000 0.00032 0.00032 2.05833 R11 2.06040 0.00008 0.00000 -0.00025 -0.00025 2.06015 R12 2.61316 0.00023 0.00000 -0.01949 -0.01932 2.59384 R13 2.05185 0.00014 0.00000 -0.00273 -0.00273 2.04912 R14 2.04818 0.00030 0.00000 0.00013 0.00013 2.04831 R15 3.73806 -0.00446 0.00000 0.16467 0.16470 3.90276 R16 2.04959 -0.00125 0.00000 -0.00414 -0.00414 2.04545 R17 2.05389 -0.00080 0.00000 -0.00294 -0.00294 2.05095 R18 4.36760 -0.00478 0.00000 0.05279 0.05268 4.42027 R19 2.72318 0.02258 0.00000 0.02376 0.02367 2.74685 R20 2.70690 -0.00132 0.00000 -0.00782 -0.00782 2.69908 A1 2.09800 -0.00060 0.00000 -0.00058 -0.00055 2.09745 A2 2.12740 0.00046 0.00000 -0.00047 -0.00048 2.12691 A3 2.05778 0.00014 0.00000 0.00105 0.00104 2.05881 A4 2.11890 0.00012 0.00000 -0.00189 -0.00185 2.11705 A5 2.12063 0.00005 0.00000 0.00289 0.00281 2.12344 A6 2.04364 -0.00017 0.00000 -0.00103 -0.00100 2.04264 A7 2.05701 0.00001 0.00000 -0.00521 -0.00515 2.05186 A8 2.11149 -0.00172 0.00000 -0.00743 -0.00702 2.10447 A9 2.10831 0.00170 0.00000 0.01209 0.01162 2.11993 A10 2.11724 0.00029 0.00000 0.00470 0.00459 2.12183 A11 2.04421 -0.00036 0.00000 -0.00165 -0.00159 2.04261 A12 2.12156 0.00007 0.00000 -0.00304 -0.00299 2.11857 A13 2.10866 -0.00047 0.00000 0.00002 0.00003 2.10869 A14 2.05286 0.00007 0.00000 0.00082 0.00082 2.05367 A15 2.12167 0.00040 0.00000 -0.00083 -0.00084 2.12082 A16 2.06417 0.00071 0.00000 -0.00150 -0.00153 2.06264 A17 2.10984 -0.00167 0.00000 -0.00681 -0.00657 2.10326 A18 2.10220 0.00096 0.00000 0.00734 0.00710 2.10930 A19 2.15632 -0.00049 0.00000 0.00811 0.00739 2.16371 A20 2.12706 0.00003 0.00000 0.00294 0.00290 2.12996 A21 1.69853 0.00014 0.00000 -0.02112 -0.02117 1.67736 A22 1.98209 0.00023 0.00000 -0.00307 -0.00322 1.97886 A23 1.46963 0.00116 0.00000 -0.03378 -0.03343 1.43620 A24 1.71342 -0.00015 0.00000 0.01632 0.01629 1.72971 A25 2.11941 0.00039 0.00000 0.00777 0.00744 2.12685 A26 2.13170 -0.00035 0.00000 0.01212 0.01124 2.14294 A27 1.71408 0.00164 0.00000 0.00365 0.00374 1.71782 A28 1.93891 0.00017 0.00000 0.01070 0.00938 1.94829 A29 1.84909 -0.00185 0.00000 -0.03327 -0.03321 1.81589 A30 1.54875 -0.00052 0.00000 -0.03982 -0.03977 1.50898 A31 1.68362 -0.00108 0.00000 0.00321 0.00270 1.68632 A32 1.73796 0.00042 0.00000 -0.00177 -0.00185 1.73611 A33 2.23144 0.00192 0.00000 0.01556 0.01591 2.24736 A34 2.14979 -0.00184 0.00000 -0.01903 -0.01923 2.13056 D1 3.12882 0.00023 0.00000 0.00448 0.00447 3.13328 D2 -0.01986 -0.00005 0.00000 -0.00050 -0.00048 -0.02034 D3 -0.00906 0.00007 0.00000 0.00343 0.00343 -0.00563 D4 3.12545 -0.00021 0.00000 -0.00156 -0.00152 3.12393 D5 -0.00724 -0.00011 0.00000 0.00112 0.00116 -0.00607 D6 3.13833 -0.00015 0.00000 -0.00139 -0.00136 3.13696 D7 3.13078 0.00004 0.00000 0.00213 0.00216 3.13295 D8 -0.00684 0.00000 0.00000 -0.00037 -0.00036 -0.00720 D9 0.04018 0.00021 0.00000 -0.00817 -0.00823 0.03195 D10 3.05563 0.00023 0.00000 -0.01634 -0.01637 3.03926 D11 -3.10820 -0.00006 0.00000 -0.01295 -0.01298 -3.12118 D12 -0.09275 -0.00004 0.00000 -0.02113 -0.02112 -0.11387 D13 0.00812 0.00001 0.00000 -0.01544 -0.01545 -0.00732 D14 -3.11380 -0.00006 0.00000 -0.01585 -0.01582 -3.12963 D15 -3.01333 0.00005 0.00000 -0.01110 -0.01119 -3.02453 D16 0.14793 -0.00002 0.00000 -0.01151 -0.01157 0.13636 D17 -0.03347 -0.00019 0.00000 0.01567 0.01568 -0.01779 D18 -3.04949 -0.00002 0.00000 0.02486 0.02488 -3.02461 D19 2.98821 -0.00047 0.00000 0.00993 0.01003 2.99824 D20 -0.02781 -0.00030 0.00000 0.01913 0.01923 -0.00858 D21 -0.03950 -0.00009 0.00000 -0.00026 -0.00013 -0.03964 D22 -2.69044 -0.00065 0.00000 -0.07882 -0.07899 -2.76943 D23 1.95757 -0.00102 0.00000 -0.03579 -0.03571 1.92186 D24 -3.05743 0.00007 0.00000 0.00544 0.00550 -3.05192 D25 0.57482 -0.00049 0.00000 -0.07311 -0.07335 0.50147 D26 -1.06035 -0.00086 0.00000 -0.03008 -0.03007 -1.09043 D27 0.01286 0.00012 0.00000 0.00701 0.00702 0.01988 D28 -3.13286 0.00016 0.00000 0.00962 0.00965 -3.12321 D29 3.13391 0.00018 0.00000 0.00746 0.00744 3.14135 D30 -0.01181 0.00022 0.00000 0.01007 0.01007 -0.00174 D31 2.82016 -0.00123 0.00000 0.05671 0.05688 2.87704 D32 -0.10721 0.00012 0.00000 0.00937 0.00939 -0.09782 D33 -1.92925 0.00020 0.00000 0.00296 0.00311 -1.92614 D34 -0.45032 -0.00124 0.00000 0.04770 0.04786 -0.40246 D35 2.90549 0.00012 0.00000 0.00035 0.00037 2.90587 D36 1.08346 0.00020 0.00000 -0.00606 -0.00591 1.07755 D37 -0.93223 0.00058 0.00000 -0.03675 -0.03687 -0.96910 D38 1.21735 0.00018 0.00000 -0.03072 -0.03015 1.18719 D39 -3.09290 0.00055 0.00000 -0.03844 -0.03832 -3.13122 D40 0.93207 -0.00192 0.00000 -0.03115 -0.03165 0.90042 D41 -3.07876 -0.00012 0.00000 -0.01423 -0.01453 -3.09329 D42 3.13295 -0.00145 0.00000 -0.03373 -0.03429 3.09866 D43 -0.87789 0.00035 0.00000 -0.01681 -0.01716 -0.89505 D44 -1.20254 -0.00160 0.00000 -0.03742 -0.03735 -1.23989 D45 1.06981 0.00020 0.00000 -0.02050 -0.02023 1.04959 D46 -0.00435 0.00101 0.00000 0.04385 0.04344 0.03909 D47 -1.87998 0.00068 0.00000 0.03779 0.03765 -1.84233 Item Value Threshold Converged? Maximum Force 0.022576 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.123111 0.001800 NO RMS Displacement 0.027435 0.001200 NO Predicted change in Energy=-4.162565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070235 0.387236 -0.436790 2 6 0 -2.129272 1.255792 0.004545 3 6 0 -0.604492 -0.640046 0.587437 4 6 0 -1.650690 -1.524542 0.081882 5 6 0 -2.822661 -1.038207 -0.392248 6 1 0 -4.024032 0.727020 -0.834032 7 1 0 -2.293412 2.333516 -0.027677 8 1 0 -1.454739 -2.595324 0.119799 9 1 0 -3.609766 -1.700236 -0.753760 10 6 0 -0.860915 0.794837 0.556301 11 6 0 0.123352 1.693126 0.885428 12 1 0 0.979245 1.453562 1.506608 13 1 0 0.032393 2.751093 0.667915 14 6 0 0.625837 -1.140848 0.935210 15 1 0 0.847844 -2.198907 0.882014 16 1 0 1.301889 -0.623604 1.608500 17 16 0 1.879568 -0.209605 -0.806160 18 8 0 1.423263 1.158924 -0.627890 19 8 0 3.156712 -0.773021 -0.503689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354465 0.000000 3 C 2.860810 2.501784 0.000000 4 C 2.437011 2.822283 1.460291 0.000000 5 C 1.447469 2.429129 2.457354 1.354562 0.000000 6 H 1.087651 2.138440 3.947492 3.397232 2.180480 7 H 2.135142 1.090628 3.474606 3.912763 3.432424 8 H 3.437336 3.911441 2.182823 1.089223 2.134951 9 H 2.179244 3.391900 3.457526 2.137088 1.090187 10 C 2.456311 1.457960 1.457948 2.495664 2.847498 11 C 3.694943 2.457953 2.462164 3.761157 4.215641 12 H 4.616506 3.458061 2.781419 4.220842 4.926363 13 H 4.053947 2.710864 3.451365 4.632198 4.861489 14 C 4.228282 3.768375 1.373120 2.461293 3.696596 15 H 4.876343 4.644149 2.150838 2.708810 4.055068 16 H 4.931579 4.228200 2.162667 3.443831 4.602912 17 S 4.999320 4.344587 2.880616 3.870451 4.792584 18 O 4.563282 3.609691 2.970708 4.141733 4.786521 19 O 6.334472 5.684718 3.918533 4.900897 5.986288 6 7 8 9 10 6 H 0.000000 7 H 2.495213 0.000000 8 H 4.306858 5.001858 0.000000 9 H 2.463661 4.304781 2.491672 0.000000 10 C 3.455856 2.181883 3.469345 3.936729 0.000000 11 C 4.592462 2.661693 4.633288 5.304528 1.372599 12 H 5.571288 3.720032 4.923514 6.009553 2.173290 13 H 4.775699 2.463247 5.576393 5.924594 2.153461 14 C 5.314173 4.639006 2.666306 4.594113 2.469996 15 H 5.936416 5.589087 2.457642 4.774381 3.462434 16 H 6.012952 4.934352 3.701743 5.555517 2.792279 17 S 5.977503 4.948461 4.203172 5.688366 3.221094 18 O 5.468278 3.943805 4.789187 5.789820 2.598526 19 O 7.343183 6.291345 4.997500 6.834288 4.441068 11 12 13 14 15 11 C 0.000000 12 H 1.084347 0.000000 13 H 1.083918 1.812049 0.000000 14 C 2.878608 2.679992 3.945989 0.000000 15 H 3.958892 3.707818 5.021284 1.082407 0.000000 16 H 2.697966 2.104543 3.726245 1.085314 1.793186 17 S 3.092920 2.987575 3.788230 2.339107 2.805656 18 O 2.065254 2.200011 2.479644 2.892771 3.726385 19 O 4.148832 3.706795 4.853185 2.934460 3.046998 16 17 18 19 16 H 0.000000 17 S 2.517080 0.000000 18 O 2.862443 1.453570 0.000000 19 O 2.814967 1.428294 2.598592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005682 0.269115 -0.597153 2 6 0 -2.125422 1.196388 -0.150069 3 6 0 -0.583031 -0.604077 0.648853 4 6 0 -1.563360 -1.554951 0.131898 5 6 0 -2.715647 -1.141088 -0.447576 6 1 0 -3.940874 0.549373 -1.076586 7 1 0 -2.321829 2.263517 -0.260198 8 1 0 -1.335843 -2.613652 0.249355 9 1 0 -3.454585 -1.851931 -0.817954 10 6 0 -0.883104 0.816025 0.511455 11 6 0 0.046978 1.767792 0.847781 12 1 0 0.866121 1.597394 1.537548 13 1 0 -0.063258 2.806746 0.559159 14 6 0 0.636480 -1.037838 1.107223 15 1 0 0.895742 -2.088373 1.134857 16 1 0 1.248241 -0.456732 1.789845 17 16 0 1.974504 -0.167823 -0.602804 18 8 0 1.463073 1.191383 -0.540637 19 8 0 3.245797 -0.665056 -0.182568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093547 0.6937291 0.5937600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4994625250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007090 0.001620 -0.005123 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) = -0.372684699767E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105606 -0.000093398 -0.000087045 2 6 0.000125685 0.000135564 0.000150265 3 6 -0.000010272 0.000047779 0.000008523 4 6 0.000049980 -0.000089116 0.000123864 5 6 -0.000104804 0.000025362 -0.000077305 6 1 -0.000019797 -0.000000597 0.000027631 7 1 0.000001970 0.000008181 -0.000012402 8 1 0.000005130 -0.000010476 -0.000016056 9 1 -0.000006575 -0.000000704 0.000014486 10 6 0.000299758 0.000485014 0.000090069 11 6 0.000138953 -0.000493363 -0.000453240 12 1 -0.000202586 0.000015997 0.000088571 13 1 0.000088405 -0.000080168 -0.000145423 14 6 0.000175973 0.000293379 -0.000336564 15 1 0.000002026 -0.000058712 -0.000106636 16 1 0.000060149 -0.000199490 0.000189663 17 16 0.000853898 -0.001896050 0.000061763 18 8 -0.001279850 0.001849210 0.000463310 19 8 -0.000072438 0.000061587 0.000016528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896050 RMS 0.000438338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807608 RMS 0.000211814 Search for a saddle point. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03701 0.00348 0.00716 0.01134 0.01207 Eigenvalues --- 0.01283 0.01709 0.01905 0.02194 0.02297 Eigenvalues --- 0.02579 0.02620 0.02836 0.03019 0.03728 Eigenvalues --- 0.04300 0.04864 0.05680 0.06916 0.07077 Eigenvalues --- 0.07356 0.09623 0.10224 0.10493 0.10951 Eigenvalues --- 0.11077 0.11174 0.12505 0.13701 0.15139 Eigenvalues --- 0.15404 0.15610 0.16585 0.25429 0.25533 Eigenvalues --- 0.26169 0.26299 0.26867 0.27064 0.27695 Eigenvalues --- 0.28068 0.30111 0.34339 0.40442 0.43209 Eigenvalues --- 0.47490 0.49631 0.51565 0.52797 0.56265 Eigenvalues --- 0.71615 Eigenvectors required to have negative eigenvalues: R15 R18 D25 D22 D34 1 0.69952 0.44370 -0.23954 -0.22402 0.19880 D31 R19 A30 A23 R12 1 0.18436 -0.16108 -0.13229 -0.12976 -0.10640 RFO step: Lambda0=2.026774880D-05 Lambda=-2.80412790D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00671257 RMS(Int)= 0.00005255 Iteration 2 RMS(Cart)= 0.00006077 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55957 0.00018 0.00000 -0.00066 -0.00066 2.55891 R2 2.73532 0.00002 0.00000 0.00091 0.00092 2.73624 R3 2.05536 0.00001 0.00000 0.00001 0.00001 2.05538 R4 2.06099 0.00001 0.00000 0.00004 0.00004 2.06103 R5 2.75514 -0.00002 0.00000 0.00122 0.00122 2.75637 R6 2.75955 0.00006 0.00000 0.00139 0.00139 2.76094 R7 2.75512 0.00020 0.00000 0.00155 0.00156 2.75668 R8 2.59482 0.00017 0.00000 -0.00126 -0.00126 2.59356 R9 2.55975 0.00014 0.00000 -0.00068 -0.00068 2.55907 R10 2.05833 0.00001 0.00000 0.00005 0.00005 2.05839 R11 2.06015 0.00000 0.00000 -0.00003 -0.00003 2.06013 R12 2.59384 -0.00052 0.00000 -0.00387 -0.00386 2.58998 R13 2.04912 -0.00011 0.00000 -0.00077 -0.00077 2.04834 R14 2.04831 -0.00006 0.00000 -0.00022 -0.00022 2.04809 R15 3.90276 -0.00059 0.00000 0.01390 0.01389 3.91666 R16 2.04545 0.00006 0.00000 0.00017 0.00017 2.04562 R17 2.05095 0.00006 0.00000 -0.00060 -0.00060 2.05035 R18 4.42027 -0.00026 0.00000 0.01472 0.01472 4.43499 R19 2.74685 0.00181 0.00000 -0.00036 -0.00036 2.74649 R20 2.69908 -0.00009 0.00000 -0.00068 -0.00068 2.69840 A1 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A2 2.12691 0.00000 0.00000 0.00018 0.00018 2.12710 A3 2.05881 0.00000 0.00000 -0.00021 -0.00021 2.05860 A4 2.11705 0.00000 0.00000 0.00010 0.00010 2.11715 A5 2.12344 0.00000 0.00000 0.00036 0.00036 2.12379 A6 2.04264 0.00000 0.00000 -0.00046 -0.00046 2.04219 A7 2.05186 -0.00002 0.00000 -0.00071 -0.00071 2.05115 A8 2.10447 -0.00007 0.00000 -0.00141 -0.00140 2.10308 A9 2.11993 0.00010 0.00000 0.00225 0.00223 2.12216 A10 2.12183 0.00001 0.00000 0.00052 0.00052 2.12235 A11 2.04261 0.00000 0.00000 -0.00039 -0.00039 2.04223 A12 2.11857 -0.00001 0.00000 -0.00013 -0.00013 2.11844 A13 2.10869 0.00000 0.00000 0.00007 0.00007 2.10876 A14 2.05367 0.00000 0.00000 -0.00023 -0.00023 2.05344 A15 2.12082 0.00000 0.00000 0.00016 0.00016 2.12099 A16 2.06264 0.00001 0.00000 -0.00022 -0.00022 2.06242 A17 2.10326 -0.00007 0.00000 0.00003 0.00004 2.10331 A18 2.10930 0.00006 0.00000 0.00011 0.00010 2.10940 A19 2.16371 -0.00003 0.00000 0.00019 0.00018 2.16389 A20 2.12996 -0.00001 0.00000 0.00141 0.00139 2.13136 A21 1.67736 0.00011 0.00000 -0.00338 -0.00341 1.67395 A22 1.97886 0.00003 0.00000 -0.00048 -0.00049 1.97838 A23 1.43620 0.00007 0.00000 0.00052 0.00052 1.43671 A24 1.72971 -0.00016 0.00000 -0.00419 -0.00417 1.72554 A25 2.12685 0.00003 0.00000 -0.00060 -0.00059 2.12626 A26 2.14294 0.00000 0.00000 0.00389 0.00387 2.14681 A27 1.71782 0.00009 0.00000 0.00055 0.00052 1.71834 A28 1.94829 -0.00006 0.00000 -0.00014 -0.00016 1.94813 A29 1.81589 -0.00012 0.00000 -0.00363 -0.00361 1.81228 A30 1.50898 0.00010 0.00000 -0.00511 -0.00510 1.50388 A31 1.68632 -0.00022 0.00000 0.00018 0.00010 1.68642 A32 1.73611 0.00008 0.00000 -0.00144 -0.00143 1.73469 A33 2.24736 0.00015 0.00000 0.00028 0.00030 2.24766 A34 2.13056 -0.00005 0.00000 -0.00218 -0.00227 2.12828 D1 3.13328 0.00001 0.00000 0.00038 0.00038 3.13366 D2 -0.02034 0.00000 0.00000 0.00018 0.00018 -0.02016 D3 -0.00563 -0.00001 0.00000 0.00004 0.00004 -0.00559 D4 3.12393 -0.00002 0.00000 -0.00015 -0.00015 3.12378 D5 -0.00607 0.00000 0.00000 0.00083 0.00083 -0.00524 D6 3.13696 -0.00001 0.00000 0.00045 0.00045 3.13741 D7 3.13295 0.00002 0.00000 0.00116 0.00116 3.13410 D8 -0.00720 0.00001 0.00000 0.00077 0.00077 -0.00643 D9 0.03195 0.00001 0.00000 -0.00238 -0.00238 0.02957 D10 3.03926 0.00003 0.00000 -0.00300 -0.00300 3.03626 D11 -3.12118 0.00000 0.00000 -0.00257 -0.00257 -3.12374 D12 -0.11387 0.00002 0.00000 -0.00318 -0.00319 -0.11706 D13 -0.00732 0.00001 0.00000 -0.00262 -0.00262 -0.00994 D14 -3.12963 0.00001 0.00000 -0.00256 -0.00256 -3.13219 D15 -3.02453 -0.00001 0.00000 -0.00392 -0.00391 -3.02844 D16 0.13636 -0.00002 0.00000 -0.00386 -0.00385 0.13251 D17 -0.01779 -0.00001 0.00000 0.00350 0.00349 -0.01430 D18 -3.02461 -0.00002 0.00000 0.00412 0.00412 -3.02049 D19 2.99824 0.00000 0.00000 0.00453 0.00453 3.00277 D20 -0.00858 -0.00001 0.00000 0.00515 0.00515 -0.00343 D21 -0.03964 0.00002 0.00000 0.00468 0.00468 -0.03495 D22 -2.76943 0.00013 0.00000 -0.00485 -0.00486 -2.77429 D23 1.92186 -0.00005 0.00000 0.00031 0.00032 1.92218 D24 -3.05192 0.00000 0.00000 0.00355 0.00356 -3.04836 D25 0.50147 0.00011 0.00000 -0.00597 -0.00598 0.49549 D26 -1.09043 -0.00007 0.00000 -0.00082 -0.00080 -1.09123 D27 0.01988 -0.00001 0.00000 0.00045 0.00045 0.02033 D28 -3.12321 0.00001 0.00000 0.00084 0.00085 -3.12237 D29 3.14135 0.00000 0.00000 0.00038 0.00038 -3.14146 D30 -0.00174 0.00002 0.00000 0.00078 0.00078 -0.00096 D31 2.87704 -0.00014 0.00000 0.00389 0.00390 2.88093 D32 -0.09782 -0.00010 0.00000 -0.00471 -0.00472 -0.10254 D33 -1.92614 0.00002 0.00000 0.00227 0.00225 -1.92389 D34 -0.40246 -0.00012 0.00000 0.00324 0.00324 -0.39922 D35 2.90587 -0.00008 0.00000 -0.00537 -0.00538 2.90049 D36 1.07755 0.00004 0.00000 0.00161 0.00159 1.07914 D37 -0.96910 -0.00003 0.00000 -0.02054 -0.02053 -0.98963 D38 1.18719 -0.00007 0.00000 -0.02002 -0.02002 1.16717 D39 -3.13122 -0.00002 0.00000 -0.02011 -0.02012 3.13185 D40 0.90042 -0.00020 0.00000 -0.01647 -0.01648 0.88394 D41 -3.09329 -0.00009 0.00000 -0.01655 -0.01656 -3.10985 D42 3.09866 -0.00017 0.00000 -0.01821 -0.01822 3.08044 D43 -0.89505 -0.00006 0.00000 -0.01829 -0.01830 -0.91334 D44 -1.23989 -0.00021 0.00000 -0.01972 -0.01972 -1.25960 D45 1.04959 -0.00010 0.00000 -0.01979 -0.01979 1.02980 D46 0.03909 0.00003 0.00000 0.02125 0.02122 0.06031 D47 -1.84233 0.00006 0.00000 0.02292 0.02292 -1.81941 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.034554 0.001800 NO RMS Displacement 0.006705 0.001200 NO Predicted change in Energy=-3.946812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071852 0.388533 -0.434032 2 6 0 -2.131198 1.256612 0.007832 3 6 0 -0.604566 -0.640013 0.588013 4 6 0 -1.651144 -1.523850 0.079976 5 6 0 -2.823247 -1.037317 -0.392596 6 1 0 -4.026509 0.728274 -0.829261 7 1 0 -2.296126 2.334313 -0.021705 8 1 0 -1.454532 -2.594632 0.115135 9 1 0 -3.610313 -1.698896 -0.754972 10 6 0 -0.861110 0.795696 0.557344 11 6 0 0.122529 1.692726 0.883254 12 1 0 0.981289 1.452781 1.499596 13 1 0 0.034465 2.750055 0.662047 14 6 0 0.623282 -1.143642 0.937825 15 1 0 0.843652 -2.201911 0.880361 16 1 0 1.303658 -0.629474 1.608601 17 16 0 1.887975 -0.211529 -0.805633 18 8 0 1.417069 1.153793 -0.642987 19 8 0 3.166568 -0.760755 -0.485404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.861815 2.502879 0.000000 4 C 2.437175 2.822521 1.461025 0.000000 5 C 1.447954 2.429277 2.458046 1.354202 0.000000 6 H 1.087658 2.138240 3.948489 3.397224 2.180786 7 H 2.134906 1.090648 3.475593 3.913025 3.432682 8 H 3.437526 3.911710 2.183253 1.089251 2.134573 9 H 2.179520 3.391855 3.458231 2.136849 1.090173 10 C 2.456825 1.458606 1.458772 2.496463 2.848211 11 C 3.693269 2.456796 2.461201 3.759991 4.214086 12 H 4.615137 3.457082 2.779516 4.219639 4.924984 13 H 4.053070 2.710805 3.450565 4.631019 4.860347 14 C 4.228897 3.770049 1.372451 2.460382 3.695929 15 H 4.875367 4.644612 2.149960 2.706361 4.052511 16 H 4.934955 4.232968 2.164031 3.444918 4.604614 17 S 5.009795 4.355561 2.887665 3.877093 4.800847 18 O 4.558475 3.608924 2.969867 4.135986 4.779533 19 O 6.343610 5.690288 3.922786 4.910429 5.996914 6 7 8 9 10 6 H 0.000000 7 H 2.495142 0.000000 8 H 4.306815 5.002151 0.000000 9 H 2.463716 4.304829 2.491349 0.000000 10 C 3.456439 2.182181 3.470162 3.937421 0.000000 11 C 4.591012 2.660916 4.632340 5.302924 1.370557 12 H 5.570146 3.719261 4.922552 6.008241 2.171182 13 H 4.775259 2.464144 5.575115 5.923302 2.152332 14 C 5.314812 4.641101 2.664490 4.593169 2.471683 15 H 5.935255 5.590103 2.453865 4.771283 3.463553 16 H 6.016422 4.939673 3.701338 5.556731 2.796868 17 S 5.988732 4.960096 4.207060 5.696139 3.229501 18 O 5.463360 3.945559 4.782420 5.781432 2.599832 19 O 7.353625 6.295672 5.007826 6.846816 4.442077 11 12 13 14 15 11 C 0.000000 12 H 1.083937 0.000000 13 H 1.083804 1.811321 0.000000 14 C 2.880749 2.680516 3.947611 0.000000 15 H 3.960836 3.709335 5.022390 1.082496 0.000000 16 H 2.704405 2.109879 3.732027 1.084998 1.792902 17 S 3.097632 2.984307 3.789533 2.346898 2.809770 18 O 2.072605 2.206798 2.482490 2.899530 3.729631 19 O 4.142338 3.689907 4.842778 2.939470 3.055844 16 17 18 19 16 H 0.000000 17 S 2.518854 0.000000 18 O 2.874465 1.453379 0.000000 19 O 2.805801 1.427934 2.598283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009014 0.272518 -0.592748 2 6 0 -2.128721 1.197687 -0.142434 3 6 0 -0.584061 -0.606568 0.646927 4 6 0 -1.565025 -1.555039 0.124716 5 6 0 -2.717821 -1.138770 -0.451170 6 1 0 -3.945424 0.554573 -1.068752 7 1 0 -2.326022 2.265313 -0.246169 8 1 0 -1.336730 -2.614298 0.235710 9 1 0 -3.456967 -1.847848 -0.824465 10 6 0 -0.884212 0.814880 0.514975 11 6 0 0.045803 1.763914 0.850881 12 1 0 0.868499 1.590499 1.535000 13 1 0 -0.061308 2.803123 0.562433 14 6 0 0.633129 -1.044841 1.105174 15 1 0 0.890936 -2.096007 1.124716 16 1 0 1.249916 -0.469209 1.787407 17 16 0 1.981365 -0.167982 -0.604009 18 8 0 1.456729 1.186452 -0.553226 19 8 0 3.252619 -0.651592 -0.169232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121952 0.6917948 0.5927091 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4055538643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001017 0.000140 -0.000203 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372703872705E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108686 -0.000165897 -0.000061994 2 6 0.000124075 0.000122524 0.000130990 3 6 0.000187102 -0.000317762 0.000111407 4 6 0.000174733 -0.000047253 0.000144771 5 6 -0.000155982 0.000100178 -0.000088217 6 1 -0.000017285 -0.000013003 0.000015948 7 1 0.000026947 0.000001340 -0.000021093 8 1 0.000006244 -0.000001169 0.000014032 9 1 -0.000005750 0.000011476 -0.000004454 10 6 -0.000422273 -0.000196714 -0.000216937 11 6 0.000529085 0.000360639 -0.000103310 12 1 0.000019402 0.000020385 0.000064050 13 1 -0.000057871 0.000037729 0.000064616 14 6 -0.000138074 0.000204453 -0.000374100 15 1 -0.000013784 -0.000035134 0.000012371 16 1 -0.000078474 -0.000044161 0.000185765 17 16 0.000280830 -0.000926864 -0.000101335 18 8 -0.000387906 0.000870162 0.000234107 19 8 0.000037667 0.000019071 -0.000006620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926864 RMS 0.000236695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915767 RMS 0.000122208 Search for a saddle point. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 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 --- -0.03192 0.00271 0.00676 0.01129 0.01162 Eigenvalues --- 0.01289 0.01700 0.01900 0.02174 0.02296 Eigenvalues --- 0.02533 0.02582 0.02827 0.03018 0.03694 Eigenvalues --- 0.04279 0.04824 0.05669 0.06891 0.07076 Eigenvalues --- 0.07339 0.09140 0.10227 0.10500 0.10952 Eigenvalues --- 0.11077 0.11175 0.12526 0.13693 0.15139 Eigenvalues --- 0.15372 0.15610 0.16590 0.25428 0.25533 Eigenvalues --- 0.26169 0.26299 0.26867 0.27046 0.27691 Eigenvalues --- 0.28068 0.30137 0.34752 0.40609 0.43339 Eigenvalues --- 0.47485 0.49640 0.51594 0.52911 0.56267 Eigenvalues --- 0.71887 Eigenvectors required to have negative eigenvalues: R15 R18 D25 D34 D22 1 0.70328 0.43660 -0.22650 0.21501 -0.20886 D31 R19 A23 A30 R12 1 0.19121 -0.14450 -0.14250 -0.11974 -0.10428 RFO step: Lambda0=4.202847195D-06 Lambda=-4.94470211D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144581 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00020 0.00000 0.00004 0.00004 2.55895 R2 2.73624 -0.00005 0.00000 0.00014 0.00014 2.73638 R3 2.05538 0.00001 0.00000 0.00002 0.00002 2.05539 R4 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R5 2.75637 -0.00004 0.00000 0.00022 0.00022 2.75659 R6 2.76094 -0.00006 0.00000 0.00020 0.00020 2.76114 R7 2.75668 0.00022 0.00000 0.00108 0.00108 2.75776 R8 2.59356 -0.00023 0.00000 -0.00146 -0.00146 2.59210 R9 2.55907 0.00018 0.00000 0.00004 0.00004 2.55911 R10 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R11 2.06013 0.00000 0.00000 -0.00002 -0.00002 2.06011 R12 2.58998 0.00057 0.00000 0.00017 0.00017 2.59015 R13 2.04834 0.00005 0.00000 -0.00003 -0.00003 2.04831 R14 2.04809 0.00003 0.00000 -0.00010 -0.00010 2.04799 R15 3.91666 -0.00015 0.00000 0.00952 0.00952 3.92618 R16 2.04562 0.00003 0.00000 0.00013 0.00013 2.04575 R17 2.05035 0.00004 0.00000 0.00011 0.00011 2.05046 R18 4.43499 -0.00001 0.00000 0.00320 0.00320 4.43819 R19 2.74649 0.00092 0.00000 0.00112 0.00112 2.74761 R20 2.69840 0.00002 0.00000 -0.00027 -0.00027 2.69814 A1 2.09748 0.00001 0.00000 0.00009 0.00009 2.09757 A2 2.12710 0.00001 0.00000 0.00010 0.00010 2.12720 A3 2.05860 -0.00002 0.00000 -0.00019 -0.00019 2.05841 A4 2.11715 0.00002 0.00000 0.00014 0.00014 2.11729 A5 2.12379 -0.00001 0.00000 0.00006 0.00006 2.12385 A6 2.04219 -0.00001 0.00000 -0.00020 -0.00020 2.04199 A7 2.05115 0.00000 0.00000 -0.00024 -0.00024 2.05091 A8 2.10308 -0.00005 0.00000 -0.00002 -0.00002 2.10306 A9 2.12216 0.00005 0.00000 0.00034 0.00034 2.12250 A10 2.12235 0.00000 0.00000 0.00017 0.00017 2.12252 A11 2.04223 -0.00001 0.00000 -0.00020 -0.00020 2.04202 A12 2.11844 0.00001 0.00000 0.00004 0.00004 2.11848 A13 2.10876 0.00000 0.00000 0.00004 0.00004 2.10879 A14 2.05344 -0.00001 0.00000 -0.00016 -0.00016 2.05328 A15 2.12099 0.00001 0.00000 0.00012 0.00012 2.12111 A16 2.06242 -0.00001 0.00000 -0.00009 -0.00009 2.06232 A17 2.10331 -0.00003 0.00000 -0.00028 -0.00028 2.10303 A18 2.10940 0.00004 0.00000 0.00058 0.00058 2.10998 A19 2.16389 -0.00002 0.00000 0.00033 0.00033 2.16422 A20 2.13136 0.00002 0.00000 0.00000 0.00000 2.13136 A21 1.67395 -0.00006 0.00000 -0.00126 -0.00126 1.67270 A22 1.97838 -0.00001 0.00000 -0.00007 -0.00007 1.97831 A23 1.43671 0.00004 0.00000 -0.00345 -0.00344 1.43327 A24 1.72554 0.00008 0.00000 0.00301 0.00301 1.72855 A25 2.12626 -0.00002 0.00000 0.00045 0.00045 2.12671 A26 2.14681 -0.00004 0.00000 0.00022 0.00022 2.14703 A27 1.71834 0.00011 0.00000 0.00043 0.00043 1.71878 A28 1.94813 0.00000 0.00000 -0.00033 -0.00033 1.94780 A29 1.81228 -0.00003 0.00000 -0.00132 -0.00132 1.81096 A30 1.50388 0.00007 0.00000 -0.00012 -0.00012 1.50376 A31 1.68642 -0.00004 0.00000 -0.00005 -0.00005 1.68637 A32 1.73469 0.00010 0.00000 0.00046 0.00046 1.73515 A33 2.24766 -0.00002 0.00000 0.00016 0.00016 2.24782 A34 2.12828 -0.00003 0.00000 -0.00075 -0.00075 2.12753 D1 3.13366 -0.00001 0.00000 0.00006 0.00006 3.13372 D2 -0.02016 0.00000 0.00000 0.00043 0.00043 -0.01972 D3 -0.00559 -0.00002 0.00000 -0.00050 -0.00050 -0.00609 D4 3.12378 0.00000 0.00000 -0.00013 -0.00013 3.12365 D5 -0.00524 0.00001 0.00000 0.00029 0.00029 -0.00495 D6 3.13741 0.00000 0.00000 0.00005 0.00005 3.13746 D7 3.13410 0.00001 0.00000 0.00083 0.00083 3.13494 D8 -0.00643 0.00000 0.00000 0.00059 0.00059 -0.00584 D9 0.02957 -0.00001 0.00000 -0.00069 -0.00069 0.02889 D10 3.03626 0.00001 0.00000 0.00116 0.00116 3.03742 D11 -3.12374 0.00000 0.00000 -0.00032 -0.00032 -3.12407 D12 -0.11706 0.00002 0.00000 0.00152 0.00152 -0.11554 D13 -0.00994 0.00000 0.00000 0.00047 0.00047 -0.00947 D14 -3.13219 0.00001 0.00000 0.00041 0.00041 -3.13178 D15 -3.02844 -0.00002 0.00000 -0.00028 -0.00029 -3.02872 D16 0.13251 -0.00001 0.00000 -0.00035 -0.00035 0.13216 D17 -0.01430 0.00001 0.00000 0.00024 0.00024 -0.01406 D18 -3.02049 -0.00001 0.00000 -0.00154 -0.00154 -3.02204 D19 3.00277 0.00002 0.00000 0.00097 0.00097 3.00374 D20 -0.00343 0.00001 0.00000 -0.00081 -0.00081 -0.00424 D21 -0.03495 -0.00002 0.00000 0.00096 0.00096 -0.03399 D22 -2.77429 0.00015 0.00000 -0.00001 -0.00001 -2.77430 D23 1.92218 0.00001 0.00000 -0.00018 -0.00018 1.92199 D24 -3.04836 -0.00004 0.00000 0.00022 0.00022 -3.04814 D25 0.49549 0.00014 0.00000 -0.00075 -0.00075 0.49474 D26 -1.09123 -0.00001 0.00000 -0.00092 -0.00092 -1.09215 D27 0.02033 -0.00001 0.00000 -0.00075 -0.00075 0.01958 D28 -3.12237 0.00000 0.00000 -0.00049 -0.00049 -3.12286 D29 -3.14146 -0.00002 0.00000 -0.00068 -0.00068 3.14105 D30 -0.00096 0.00000 0.00000 -0.00043 -0.00043 -0.00139 D31 2.88093 -0.00003 0.00000 0.00343 0.00343 2.88436 D32 -0.10254 0.00004 0.00000 0.00124 0.00124 -0.10130 D33 -1.92389 -0.00003 0.00000 -0.00155 -0.00155 -1.92544 D34 -0.39922 -0.00001 0.00000 0.00527 0.00527 -0.39396 D35 2.90049 0.00005 0.00000 0.00308 0.00308 2.90357 D36 1.07914 -0.00001 0.00000 0.00029 0.00029 1.07943 D37 -0.98963 0.00006 0.00000 0.00056 0.00056 -0.98907 D38 1.16717 0.00005 0.00000 0.00089 0.00090 1.16807 D39 3.13185 0.00004 0.00000 0.00019 0.00019 3.13204 D40 0.88394 -0.00001 0.00000 0.00023 0.00023 0.88417 D41 -3.10985 -0.00002 0.00000 0.00052 0.00052 -3.10933 D42 3.08044 0.00000 0.00000 0.00042 0.00042 3.08086 D43 -0.91334 -0.00001 0.00000 0.00071 0.00071 -0.91264 D44 -1.25960 0.00002 0.00000 0.00002 0.00002 -1.25958 D45 1.02980 0.00001 0.00000 0.00031 0.00031 1.03010 D46 0.06031 0.00011 0.00000 -0.00018 -0.00018 0.06013 D47 -1.81941 0.00002 0.00000 -0.00081 -0.00081 -1.82021 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006604 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-3.706989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072023 0.388467 -0.434154 2 6 0 -2.131650 1.256776 0.007923 3 6 0 -0.604292 -0.640017 0.587902 4 6 0 -1.651100 -1.523851 0.080025 5 6 0 -2.823120 -1.037413 -0.392908 6 1 0 -4.026976 0.727859 -0.828995 7 1 0 -2.296765 2.334444 -0.021392 8 1 0 -1.454523 -2.594632 0.115629 9 1 0 -3.610090 -1.698948 -0.755544 10 6 0 -0.861147 0.796216 0.557087 11 6 0 0.121446 1.694031 0.884361 12 1 0 0.982057 1.453822 1.497979 13 1 0 0.031697 2.751659 0.665542 14 6 0 0.622586 -1.143604 0.938148 15 1 0 0.843339 -2.201861 0.880664 16 1 0 1.303153 -0.629447 1.608836 17 16 0 1.889786 -0.213024 -0.806587 18 8 0 1.419681 1.153329 -0.644962 19 8 0 3.167831 -0.763039 -0.486158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354139 0.000000 3 C 2.862180 2.503402 0.000000 4 C 2.437286 2.822767 1.461132 0.000000 5 C 1.448029 2.429423 2.458273 1.354223 0.000000 6 H 1.087667 2.138327 3.948854 3.397249 2.180740 7 H 2.135000 1.090638 3.476078 3.913261 3.432855 8 H 3.437651 3.911961 2.183221 1.089257 2.134618 9 H 2.179475 3.391898 3.458468 2.136932 1.090163 10 C 2.456988 1.458724 1.459345 2.496862 2.848512 11 C 3.693403 2.456782 2.462187 3.760803 4.214578 12 H 4.615592 3.457495 2.780091 4.220266 4.925554 13 H 4.053033 2.710573 3.451662 4.631912 4.860798 14 C 4.228546 3.770008 1.371679 2.459799 3.695386 15 H 4.875306 4.644826 2.149582 2.706094 4.052265 16 H 4.934788 4.233041 2.163508 3.444536 4.604296 17 S 5.011990 4.358404 2.889177 3.878430 4.802314 18 O 4.561235 3.612328 2.971954 4.137945 4.781657 19 O 6.345427 5.692826 3.923984 4.911363 5.997955 6 7 8 9 10 6 H 0.000000 7 H 2.495390 0.000000 8 H 4.306828 5.002393 0.000000 9 H 2.463449 4.304888 2.491517 0.000000 10 C 3.456641 2.182151 3.470566 3.937706 0.000000 11 C 4.591131 2.660499 4.633277 5.303391 1.370646 12 H 5.570659 3.719496 4.923190 6.008839 2.171434 13 H 4.775168 2.463265 5.576206 5.923681 2.152368 14 C 5.314471 4.641137 2.663908 4.592663 2.471755 15 H 5.935163 5.590351 2.453512 4.771072 3.463876 16 H 6.016276 4.939808 3.700865 5.556445 2.796942 17 S 5.991146 4.963197 4.207961 5.697298 3.231997 18 O 5.466349 3.949157 4.784011 5.783278 2.602812 19 O 7.355648 6.298588 5.008297 6.847532 4.444356 11 12 13 14 15 11 C 0.000000 12 H 1.083919 0.000000 13 H 1.083749 1.811219 0.000000 14 C 2.882050 2.681279 3.949245 0.000000 15 H 3.962212 3.710033 5.024181 1.082563 0.000000 16 H 2.705522 2.110783 3.733401 1.085058 1.792804 17 S 3.102127 2.985527 3.795919 2.348590 2.810220 18 O 2.077644 2.207715 2.489695 2.901293 3.730550 19 O 4.146804 3.691732 4.849212 2.941385 3.056415 16 17 18 19 16 H 0.000000 17 S 2.520280 0.000000 18 O 2.876017 1.453974 0.000000 19 O 2.807823 1.427792 2.598791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009668 0.271043 -0.593623 2 6 0 -2.130266 1.197093 -0.143315 3 6 0 -0.584211 -0.606173 0.647235 4 6 0 -1.564795 -1.555375 0.125337 5 6 0 -2.717513 -1.140063 -0.451443 6 1 0 -3.946385 0.552071 -1.069652 7 1 0 -2.328259 2.264544 -0.247415 8 1 0 -1.336079 -2.614442 0.237353 9 1 0 -3.456088 -1.849652 -0.824868 10 6 0 -0.885338 0.815566 0.514308 11 6 0 0.042950 1.766041 0.851274 12 1 0 0.867567 1.593011 1.533145 13 1 0 -0.066435 2.805431 0.564541 14 6 0 0.632059 -1.043596 1.106422 15 1 0 0.890759 -2.094601 1.126554 16 1 0 1.248557 -0.467341 1.788485 17 16 0 1.983009 -0.168414 -0.603802 18 8 0 1.458528 1.186785 -0.554857 19 8 0 3.253837 -0.651986 -0.168203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105138 0.6912178 0.5922537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3341467603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 0.000139 -0.000135 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372738605637E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024182 -0.000032367 0.000003676 2 6 0.000027609 0.000020492 0.000041851 3 6 -0.000153399 0.000021890 -0.000042089 4 6 0.000020587 -0.000021070 0.000021758 5 6 -0.000024684 0.000019099 -0.000020406 6 1 -0.000002341 0.000000321 0.000002666 7 1 0.000008912 0.000001089 -0.000020412 8 1 -0.000001402 -0.000001299 -0.000000519 9 1 -0.000001481 -0.000000379 0.000004942 10 6 0.000076869 0.000134868 0.000027388 11 6 -0.000073093 -0.000083533 -0.000066401 12 1 -0.000009731 0.000012535 0.000007303 13 1 -0.000018671 0.000004402 0.000010125 14 6 0.000173808 -0.000042913 -0.000008208 15 1 -0.000024841 -0.000032850 0.000014882 16 1 -0.000038719 -0.000006750 0.000090209 17 16 -0.000034834 0.000060949 -0.000122932 18 8 0.000047459 -0.000073876 0.000043083 19 8 0.000052134 0.000019391 0.000013081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173808 RMS 0.000051738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157141 RMS 0.000028859 Search for a saddle point. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03392 0.00280 0.00675 0.01082 0.01177 Eigenvalues --- 0.01264 0.01697 0.01897 0.02108 0.02319 Eigenvalues --- 0.02463 0.02583 0.02817 0.03017 0.03665 Eigenvalues --- 0.04267 0.04803 0.05667 0.06870 0.07077 Eigenvalues --- 0.07329 0.09044 0.10228 0.10506 0.10952 Eigenvalues --- 0.11077 0.11175 0.12507 0.13682 0.15142 Eigenvalues --- 0.15355 0.15610 0.16637 0.25427 0.25534 Eigenvalues --- 0.26192 0.26299 0.26884 0.27050 0.27691 Eigenvalues --- 0.28068 0.30396 0.35382 0.40836 0.43532 Eigenvalues --- 0.47482 0.49649 0.51644 0.53171 0.56271 Eigenvalues --- 0.72128 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D25 D31 1 0.70773 0.46374 0.21693 -0.19795 0.18748 D22 A23 R19 R12 A30 1 -0.17105 -0.15501 -0.15407 -0.12097 -0.09705 RFO step: Lambda0=2.316572921D-08 Lambda=-5.55033382D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069368 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55895 0.00004 0.00000 0.00006 0.00006 2.55902 R2 2.73638 -0.00001 0.00000 -0.00006 -0.00006 2.73631 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R5 2.75659 -0.00002 0.00000 -0.00004 -0.00004 2.75654 R6 2.76114 0.00000 0.00000 -0.00008 -0.00008 2.76106 R7 2.75776 0.00004 0.00000 0.00000 0.00000 2.75776 R8 2.59210 0.00016 0.00000 0.00046 0.00046 2.59255 R9 2.55911 0.00003 0.00000 0.00007 0.00007 2.55918 R10 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.59015 -0.00012 0.00000 -0.00026 -0.00026 2.58989 R13 2.04831 -0.00001 0.00000 0.00002 0.00002 2.04833 R14 2.04799 0.00000 0.00000 0.00004 0.00004 2.04803 R15 3.92618 0.00001 0.00000 -0.00017 -0.00017 3.92601 R16 2.04575 0.00003 0.00000 0.00002 0.00002 2.04577 R17 2.05046 0.00003 0.00000 0.00002 0.00002 2.05048 R18 4.43819 0.00009 0.00000 -0.00012 -0.00012 4.43807 R19 2.74761 -0.00005 0.00000 -0.00013 -0.00013 2.74748 R20 2.69814 0.00004 0.00000 0.00013 0.00013 2.69827 A1 2.09757 0.00001 0.00000 0.00001 0.00001 2.09758 A2 2.12720 0.00000 0.00000 -0.00004 -0.00004 2.12716 A3 2.05841 0.00000 0.00000 0.00003 0.00003 2.05844 A4 2.11729 0.00000 0.00000 -0.00004 -0.00004 2.11724 A5 2.12385 0.00000 0.00000 0.00001 0.00001 2.12386 A6 2.04199 0.00000 0.00000 0.00004 0.00004 2.04203 A7 2.05091 0.00001 0.00000 0.00008 0.00008 2.05099 A8 2.10306 0.00002 0.00000 -0.00003 -0.00003 2.10303 A9 2.12250 -0.00003 0.00000 -0.00001 -0.00001 2.12249 A10 2.12252 -0.00001 0.00000 -0.00005 -0.00005 2.12247 A11 2.04202 0.00001 0.00000 0.00006 0.00006 2.04209 A12 2.11848 0.00000 0.00000 -0.00002 -0.00002 2.11846 A13 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A14 2.05328 0.00000 0.00000 0.00003 0.00003 2.05331 A15 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12108 A16 2.06232 -0.00001 0.00000 -0.00005 -0.00005 2.06227 A17 2.10303 0.00000 0.00000 0.00001 0.00001 2.10305 A18 2.10998 0.00001 0.00000 0.00010 0.00010 2.11008 A19 2.16422 0.00001 0.00000 0.00016 0.00016 2.16438 A20 2.13136 -0.00002 0.00000 -0.00006 -0.00006 2.13130 A21 1.67270 0.00002 0.00000 0.00007 0.00007 1.67277 A22 1.97831 0.00000 0.00000 -0.00014 -0.00014 1.97816 A23 1.43327 -0.00001 0.00000 -0.00046 -0.00046 1.43281 A24 1.72855 0.00002 0.00000 0.00074 0.00074 1.72929 A25 2.12671 0.00000 0.00000 -0.00022 -0.00022 2.12649 A26 2.14703 -0.00003 0.00000 -0.00036 -0.00036 2.14667 A27 1.71878 -0.00002 0.00000 0.00018 0.00018 1.71896 A28 1.94780 0.00001 0.00000 0.00017 0.00017 1.94797 A29 1.81096 0.00003 0.00000 0.00003 0.00003 1.81099 A30 1.50376 0.00006 0.00000 0.00090 0.00090 1.50466 A31 1.68637 -0.00004 0.00000 -0.00010 -0.00010 1.68627 A32 1.73515 0.00002 0.00000 0.00023 0.00023 1.73538 A33 2.24782 -0.00002 0.00000 -0.00060 -0.00060 2.24722 A34 2.12753 0.00005 0.00000 0.00023 0.00023 2.12777 D1 3.13372 -0.00001 0.00000 -0.00055 -0.00055 3.13317 D2 -0.01972 -0.00001 0.00000 -0.00032 -0.00032 -0.02004 D3 -0.00609 -0.00001 0.00000 -0.00050 -0.00050 -0.00659 D4 3.12365 0.00000 0.00000 -0.00027 -0.00027 3.12338 D5 -0.00495 0.00000 0.00000 0.00017 0.00017 -0.00477 D6 3.13746 0.00000 0.00000 0.00013 0.00013 3.13759 D7 3.13494 0.00000 0.00000 0.00013 0.00013 3.13506 D8 -0.00584 0.00000 0.00000 0.00008 0.00008 -0.00576 D9 0.02889 0.00001 0.00000 0.00009 0.00009 0.02898 D10 3.03742 0.00001 0.00000 0.00056 0.00056 3.03798 D11 -3.12407 0.00001 0.00000 0.00031 0.00031 -3.12376 D12 -0.11554 0.00001 0.00000 0.00078 0.00078 -0.11476 D13 -0.00947 0.00000 0.00000 -0.00042 -0.00042 -0.00989 D14 -3.13178 0.00000 0.00000 -0.00027 -0.00027 -3.13205 D15 -3.02872 -0.00001 0.00000 -0.00082 -0.00082 -3.02954 D16 0.13216 0.00000 0.00000 -0.00068 -0.00068 0.13148 D17 -0.01406 0.00000 0.00000 0.00027 0.00027 -0.01379 D18 -3.02204 0.00000 0.00000 -0.00020 -0.00020 -3.02223 D19 3.00374 0.00001 0.00000 0.00067 0.00067 3.00442 D20 -0.00424 0.00001 0.00000 0.00021 0.00021 -0.00403 D21 -0.03399 -0.00001 0.00000 0.00046 0.00046 -0.03353 D22 -2.77430 0.00006 0.00000 0.00169 0.00169 -2.77260 D23 1.92199 0.00001 0.00000 0.00054 0.00054 1.92254 D24 -3.04814 -0.00002 0.00000 0.00004 0.00004 -3.04811 D25 0.49474 0.00005 0.00000 0.00127 0.00127 0.49601 D26 -1.09215 0.00000 0.00000 0.00012 0.00012 -1.09204 D27 0.01958 0.00000 0.00000 0.00020 0.00020 0.01979 D28 -3.12286 0.00001 0.00000 0.00025 0.00025 -3.12260 D29 3.14105 0.00000 0.00000 0.00005 0.00005 3.14110 D30 -0.00139 0.00000 0.00000 0.00010 0.00010 -0.00129 D31 2.88436 -0.00002 0.00000 -0.00030 -0.00030 2.88406 D32 -0.10130 0.00001 0.00000 0.00013 0.00013 -0.10117 D33 -1.92544 -0.00002 0.00000 -0.00080 -0.00080 -1.92624 D34 -0.39396 -0.00002 0.00000 0.00017 0.00017 -0.39378 D35 2.90357 0.00001 0.00000 0.00060 0.00060 2.90417 D36 1.07943 -0.00002 0.00000 -0.00033 -0.00033 1.07910 D37 -0.98907 -0.00001 0.00000 -0.00040 -0.00040 -0.98947 D38 1.16807 0.00000 0.00000 -0.00026 -0.00026 1.16781 D39 3.13204 0.00000 0.00000 -0.00052 -0.00052 3.13151 D40 0.88417 0.00000 0.00000 -0.00058 -0.00058 0.88359 D41 -3.10933 -0.00003 0.00000 -0.00117 -0.00117 -3.11050 D42 3.08086 0.00000 0.00000 -0.00073 -0.00073 3.08013 D43 -0.91264 -0.00003 0.00000 -0.00133 -0.00133 -0.91396 D44 -1.25958 0.00002 0.00000 -0.00034 -0.00034 -1.25992 D45 1.03010 -0.00001 0.00000 -0.00093 -0.00093 1.02917 D46 0.06013 -0.00003 0.00000 0.00053 0.00053 0.06066 D47 -1.82021 -0.00002 0.00000 0.00053 0.00053 -1.81968 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.659219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072400 0.388502 -0.433621 2 6 0 -2.131715 1.256815 0.007887 3 6 0 -0.604269 -0.640013 0.587260 4 6 0 -1.651152 -1.523825 0.079622 5 6 0 -2.823459 -1.037346 -0.392665 6 1 0 -4.027603 0.727947 -0.827815 7 1 0 -2.296709 2.334496 -0.021718 8 1 0 -1.454538 -2.594605 0.114952 9 1 0 -3.610602 -1.698885 -0.754918 10 6 0 -0.861004 0.796243 0.556497 11 6 0 0.121481 1.693974 0.883750 12 1 0 0.982235 1.453885 1.497233 13 1 0 0.031424 2.751694 0.665398 14 6 0 0.622716 -1.143804 0.937786 15 1 0 0.843197 -2.202122 0.880162 16 1 0 1.302449 -0.629987 1.609596 17 16 0 1.890712 -0.213179 -0.806259 18 8 0 1.420055 1.152960 -0.645057 19 8 0 3.169073 -0.761984 -0.484698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.862116 2.503342 0.000000 4 C 2.437284 2.822772 1.461090 0.000000 5 C 1.447995 2.429429 2.458237 1.354259 0.000000 6 H 1.087669 2.138338 3.948793 3.397268 2.180728 7 H 2.135007 1.090640 3.476047 3.913266 3.432838 8 H 3.437635 3.911965 2.183223 1.089255 2.134637 9 H 2.179467 3.391923 3.458423 2.136948 1.090164 10 C 2.457002 1.458700 1.459345 2.496889 2.848540 11 C 3.693319 2.456652 2.462136 3.760729 4.214500 12 H 4.615550 3.457409 2.780189 4.220320 4.925571 13 H 4.052930 2.710379 3.451649 4.631874 4.860727 14 C 4.228782 3.770222 1.371921 2.459947 3.695612 15 H 4.875372 4.644913 2.149683 2.706054 4.052303 16 H 4.934710 4.233082 2.163527 3.444348 4.604140 17 S 5.013318 4.359316 2.889465 3.879095 4.803511 18 O 4.561936 3.612783 2.971741 4.137953 4.782108 19 O 6.346827 5.693553 3.924548 4.912579 5.999561 6 7 8 9 10 6 H 0.000000 7 H 2.495353 0.000000 8 H 4.306834 5.002396 0.000000 9 H 2.463476 4.304887 2.491505 0.000000 10 C 3.456636 2.182156 3.470604 3.937735 0.000000 11 C 4.591031 2.660411 4.633227 5.303317 1.370508 12 H 5.570575 3.719431 4.923295 6.008851 2.171407 13 H 4.775033 2.463003 5.576198 5.923622 2.152226 14 C 5.314721 4.641364 2.663994 4.592858 2.471960 15 H 5.935249 5.590465 2.453401 4.771065 3.463994 16 H 6.016179 4.939968 3.700631 5.556217 2.797084 17 S 5.992715 4.963934 4.208386 5.698632 3.232332 18 O 5.467268 3.949546 4.783842 5.783822 2.602731 19 O 7.357293 6.298993 5.009577 6.849437 4.444511 11 12 13 14 15 11 C 0.000000 12 H 1.083929 0.000000 13 H 1.083771 1.811160 0.000000 14 C 2.882210 2.681459 3.949522 0.000000 15 H 3.962379 3.710323 5.024479 1.082576 0.000000 16 H 2.705981 2.111323 3.734003 1.085069 1.792930 17 S 3.102182 2.985047 3.796471 2.348525 2.810195 18 O 2.077556 2.207181 2.490289 2.901080 3.730367 19 O 4.146347 3.690581 4.849071 2.941629 3.057211 16 17 18 19 16 H 0.000000 17 S 2.521138 0.000000 18 O 2.876837 1.453905 0.000000 19 O 2.808519 1.427864 2.598420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010378 0.271383 -0.592816 2 6 0 -2.130515 1.197266 -0.142963 3 6 0 -0.584370 -0.606331 0.646464 4 6 0 -1.565168 -1.555329 0.124712 5 6 0 -2.718250 -1.139753 -0.451237 6 1 0 -3.947422 0.552652 -1.068063 7 1 0 -2.328306 2.264752 -0.247111 8 1 0 -1.336456 -2.614448 0.236222 9 1 0 -3.457112 -1.849205 -0.824356 10 6 0 -0.885298 0.815485 0.513912 11 6 0 0.042990 1.765739 0.850947 12 1 0 0.867814 1.592633 1.532563 13 1 0 -0.066697 2.805302 0.564873 14 6 0 0.632012 -1.044114 1.105731 15 1 0 0.890383 -2.095221 1.125472 16 1 0 1.247728 -0.468344 1.788928 17 16 0 1.983587 -0.168570 -0.603725 18 8 0 1.458690 1.186398 -0.554897 19 8 0 3.254627 -0.651033 -0.167283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113629 0.6909999 0.5920664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3268822331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000008 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769458380E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006191 -0.000004127 0.000008936 2 6 -0.000002400 0.000007469 -0.000000309 3 6 0.000037912 -0.000047997 0.000017208 4 6 0.000007854 -0.000002654 0.000000762 5 6 -0.000005908 -0.000000410 -0.000002724 6 1 -0.000000271 -0.000000253 -0.000001695 7 1 0.000003721 0.000000366 -0.000006529 8 1 0.000000874 -0.000000280 -0.000001481 9 1 -0.000001054 0.000000322 0.000002303 10 6 -0.000033201 -0.000013699 0.000014033 11 6 0.000047921 0.000028589 -0.000009707 12 1 -0.000011347 0.000008206 0.000014023 13 1 -0.000002632 0.000001523 -0.000008407 14 6 -0.000030091 0.000037991 -0.000048758 15 1 -0.000016245 -0.000012298 0.000012082 16 1 -0.000014474 -0.000005547 0.000033589 17 16 0.000011100 -0.000041473 -0.000060753 18 8 -0.000004725 0.000035258 0.000033978 19 8 0.000019157 0.000009014 0.000003450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060753 RMS 0.000020797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047896 RMS 0.000011679 Search for a saddle point. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03314 0.00211 0.00674 0.00966 0.01179 Eigenvalues --- 0.01349 0.01679 0.01890 0.02060 0.02400 Eigenvalues --- 0.02545 0.02648 0.02821 0.03017 0.03585 Eigenvalues --- 0.04227 0.04797 0.05670 0.06864 0.07075 Eigenvalues --- 0.07320 0.08379 0.10217 0.10509 0.10952 Eigenvalues --- 0.11077 0.11175 0.12207 0.13649 0.15143 Eigenvalues --- 0.15326 0.15610 0.16654 0.25422 0.25534 Eigenvalues --- 0.26207 0.26300 0.26884 0.27056 0.27689 Eigenvalues --- 0.28068 0.30496 0.35652 0.41030 0.43725 Eigenvalues --- 0.47461 0.49647 0.51683 0.53435 0.56276 Eigenvalues --- 0.72332 Eigenvectors required to have negative eigenvalues: R15 R18 D25 D34 D22 1 0.68171 0.47735 -0.21601 0.20727 -0.19149 D31 R19 A23 R12 A30 1 0.18551 -0.15271 -0.14908 -0.11667 -0.10910 RFO step: Lambda0=6.465209687D-09 Lambda=-1.33241327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047667 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00001 0.00000 -0.00001 -0.00001 2.55901 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73634 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R5 2.75654 0.00001 0.00000 0.00003 0.00003 2.75658 R6 2.76106 0.00000 0.00000 0.00005 0.00005 2.76111 R7 2.75776 0.00002 0.00000 0.00010 0.00010 2.75786 R8 2.59255 -0.00005 0.00000 -0.00026 -0.00026 2.59229 R9 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R10 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.58989 0.00005 0.00000 0.00005 0.00005 2.58994 R13 2.04833 0.00000 0.00000 -0.00004 -0.00004 2.04829 R14 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R15 3.92601 -0.00001 0.00000 0.00067 0.00067 3.92669 R16 2.04577 0.00001 0.00000 0.00005 0.00005 2.04582 R17 2.05048 0.00001 0.00000 0.00000 0.00000 2.05049 R18 4.43807 0.00004 0.00000 0.00106 0.00106 4.43913 R19 2.74748 0.00004 0.00000 0.00006 0.00006 2.74754 R20 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A5 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A6 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.05099 0.00000 0.00000 -0.00004 -0.00004 2.05095 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10301 A9 2.12249 0.00000 0.00000 0.00008 0.00008 2.12257 A10 2.12247 0.00000 0.00000 0.00003 0.00003 2.12250 A11 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A12 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A13 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A14 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 A15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A16 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A17 2.10305 0.00000 0.00000 -0.00005 -0.00005 2.10300 A18 2.11008 0.00000 0.00000 0.00007 0.00007 2.11014 A19 2.16438 0.00000 0.00000 0.00002 0.00002 2.16439 A20 2.13130 0.00000 0.00000 -0.00003 -0.00003 2.13127 A21 1.67277 0.00000 0.00000 0.00001 0.00001 1.67278 A22 1.97816 0.00000 0.00000 0.00003 0.00003 1.97820 A23 1.43281 0.00001 0.00000 -0.00009 -0.00009 1.43272 A24 1.72929 0.00000 0.00000 -0.00007 -0.00007 1.72922 A25 2.12649 -0.00001 0.00000 -0.00015 -0.00015 2.12635 A26 2.14667 -0.00001 0.00000 0.00010 0.00010 2.14676 A27 1.71896 0.00002 0.00000 0.00017 0.00017 1.71913 A28 1.94797 0.00000 0.00000 -0.00007 -0.00007 1.94790 A29 1.81099 0.00001 0.00000 0.00002 0.00002 1.81101 A30 1.50466 0.00001 0.00000 0.00013 0.00013 1.50480 A31 1.68627 -0.00002 0.00000 -0.00019 -0.00019 1.68608 A32 1.73538 0.00002 0.00000 0.00012 0.00012 1.73550 A33 2.24722 -0.00001 0.00000 -0.00037 -0.00037 2.24685 A34 2.12777 0.00002 0.00000 0.00012 0.00012 2.12788 D1 3.13317 0.00000 0.00000 -0.00047 -0.00047 3.13270 D2 -0.02004 -0.00001 0.00000 -0.00043 -0.00043 -0.02047 D3 -0.00659 0.00000 0.00000 -0.00033 -0.00033 -0.00692 D4 3.12338 0.00000 0.00000 -0.00029 -0.00029 3.12310 D5 -0.00477 0.00000 0.00000 0.00009 0.00009 -0.00469 D6 3.13759 0.00000 0.00000 0.00015 0.00015 3.13774 D7 3.13506 0.00000 0.00000 -0.00005 -0.00005 3.13501 D8 -0.00576 0.00000 0.00000 0.00002 0.00002 -0.00574 D9 0.02898 0.00001 0.00000 0.00034 0.00034 0.02932 D10 3.03798 0.00000 0.00000 0.00050 0.00050 3.03848 D11 -3.12376 0.00001 0.00000 0.00038 0.00038 -3.12338 D12 -0.11476 0.00000 0.00000 0.00055 0.00055 -0.11421 D13 -0.00989 0.00000 0.00000 -0.00040 -0.00040 -0.01029 D14 -3.13205 0.00000 0.00000 -0.00033 -0.00033 -3.13238 D15 -3.02954 0.00000 0.00000 -0.00066 -0.00066 -3.03020 D16 0.13148 0.00000 0.00000 -0.00059 -0.00059 0.13089 D17 -0.01379 0.00000 0.00000 0.00007 0.00007 -0.01372 D18 -3.02223 0.00000 0.00000 -0.00009 -0.00009 -3.02232 D19 3.00442 0.00000 0.00000 0.00032 0.00032 3.00474 D20 -0.00403 0.00000 0.00000 0.00017 0.00017 -0.00386 D21 -0.03353 -0.00001 0.00000 0.00019 0.00019 -0.03334 D22 -2.77260 0.00003 0.00000 0.00057 0.00057 -2.77203 D23 1.92254 0.00000 0.00000 0.00028 0.00028 1.92282 D24 -3.04811 -0.00002 0.00000 -0.00007 -0.00007 -3.04818 D25 0.49601 0.00002 0.00000 0.00031 0.00031 0.49631 D26 -1.09204 0.00000 0.00000 0.00002 0.00002 -1.09202 D27 0.01979 0.00000 0.00000 0.00033 0.00033 0.02012 D28 -3.12260 0.00000 0.00000 0.00026 0.00026 -3.12234 D29 3.14110 0.00000 0.00000 0.00026 0.00026 3.14136 D30 -0.00129 0.00000 0.00000 0.00019 0.00019 -0.00110 D31 2.88406 -0.00001 0.00000 -0.00019 -0.00019 2.88388 D32 -0.10117 0.00000 0.00000 -0.00037 -0.00037 -0.10154 D33 -1.92624 0.00000 0.00000 -0.00028 -0.00028 -1.92652 D34 -0.39378 -0.00001 0.00000 -0.00003 -0.00003 -0.39381 D35 2.90417 -0.00001 0.00000 -0.00021 -0.00021 2.90396 D36 1.07910 -0.00001 0.00000 -0.00012 -0.00012 1.07898 D37 -0.98947 0.00001 0.00000 -0.00029 -0.00029 -0.98976 D38 1.16781 0.00001 0.00000 -0.00028 -0.00028 1.16753 D39 3.13151 0.00001 0.00000 -0.00025 -0.00025 3.13127 D40 0.88359 0.00001 0.00000 -0.00042 -0.00042 0.88317 D41 -3.11050 -0.00001 0.00000 -0.00083 -0.00083 -3.11133 D42 3.08013 0.00000 0.00000 -0.00050 -0.00050 3.07963 D43 -0.91396 -0.00001 0.00000 -0.00091 -0.00091 -0.91487 D44 -1.25992 0.00001 0.00000 -0.00054 -0.00054 -1.26046 D45 1.02917 0.00000 0.00000 -0.00095 -0.00095 1.02822 D46 0.06066 0.00001 0.00000 0.00048 0.00048 0.06114 D47 -1.81968 0.00000 0.00000 0.00062 0.00062 -1.81906 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-6.338748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072669 0.388512 -0.433227 2 6 0 -2.131767 1.256819 0.007820 3 6 0 -0.604235 -0.640081 0.586980 4 6 0 -1.651205 -1.523839 0.079356 5 6 0 -2.823708 -1.037348 -0.392422 6 1 0 -4.028024 0.727956 -0.827054 7 1 0 -2.296594 2.334517 -0.022081 8 1 0 -1.454489 -2.594613 0.114339 9 1 0 -3.610981 -1.698864 -0.754430 10 6 0 -0.860974 0.796226 0.556272 11 6 0 0.121468 1.694026 0.883584 12 1 0 0.982195 1.454002 1.497092 13 1 0 0.031409 2.751714 0.665071 14 6 0 0.622517 -1.143952 0.937659 15 1 0 0.842765 -2.202343 0.879983 16 1 0 1.302117 -0.630464 1.609860 17 16 0 1.891567 -0.213170 -0.806292 18 8 0 1.420463 1.152875 -0.645301 19 8 0 3.170036 -0.761209 -0.483816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.862166 2.503400 0.000000 4 C 2.437291 2.822785 1.461115 0.000000 5 C 1.448007 2.429440 2.458274 1.354256 0.000000 6 H 1.087671 2.138341 3.948842 3.397268 2.180730 7 H 2.135010 1.090639 3.476100 3.913275 3.432852 8 H 3.437639 3.911979 2.183235 1.089255 2.134628 9 H 2.179470 3.391926 3.458457 2.136950 1.090162 10 C 2.457017 1.458719 1.459396 2.496921 2.848567 11 C 3.693354 2.456660 2.462250 3.760825 4.214576 12 H 4.615552 3.457394 2.780332 4.220463 4.925645 13 H 4.052935 2.710354 3.451727 4.631912 4.860759 14 C 4.228732 3.770197 1.371780 2.459840 3.695531 15 H 4.875210 4.644816 2.149493 2.705782 4.052067 16 H 4.934700 4.233193 2.163458 3.444223 4.604032 17 S 5.014462 4.360145 2.890066 3.879878 4.804620 18 O 4.562615 3.613269 2.971971 4.138245 4.782678 19 O 6.347896 5.694143 3.925098 4.913566 6.000797 6 7 8 9 10 6 H 0.000000 7 H 2.495369 0.000000 8 H 4.306828 5.002406 0.000000 9 H 2.463464 4.304893 2.491502 0.000000 10 C 3.456654 2.182163 3.470641 3.937760 0.000000 11 C 4.591063 2.660354 4.633336 5.303392 1.370536 12 H 5.570556 3.719362 4.923486 6.008925 2.171424 13 H 4.775042 2.462891 5.576236 5.923650 2.152236 14 C 5.314677 4.641342 2.663875 4.592777 2.471941 15 H 5.935084 5.590384 2.453051 4.770812 3.463948 16 H 6.016167 4.940148 3.700451 5.556066 2.797222 17 S 5.993973 4.964513 4.208910 5.699825 3.232946 18 O 5.468053 3.949835 4.783939 5.784441 2.603062 19 O 7.358499 6.299267 5.010528 6.850885 4.444820 11 12 13 14 15 11 C 0.000000 12 H 1.083908 0.000000 13 H 1.083772 1.811163 0.000000 14 C 2.882377 2.681734 3.949674 0.000000 15 H 3.962572 3.710677 5.024657 1.082603 0.000000 16 H 2.706412 2.111886 3.734495 1.085071 1.792911 17 S 3.102632 2.985296 3.796792 2.349086 2.810751 18 O 2.077913 2.207398 2.490549 2.901361 3.730646 19 O 4.146291 3.690231 4.848871 2.942267 3.058269 16 17 18 19 16 H 0.000000 17 S 2.521780 0.000000 18 O 2.877508 1.453938 0.000000 19 O 2.808860 1.427873 2.598230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010860 0.271719 -0.592403 2 6 0 -2.130660 1.197428 -0.142862 3 6 0 -0.584573 -0.606513 0.646077 4 6 0 -1.565552 -1.555289 0.124194 5 6 0 -2.718831 -1.139486 -0.451189 6 1 0 -3.948059 0.553162 -1.067245 7 1 0 -2.328168 2.264954 -0.247132 8 1 0 -1.336814 -2.614455 0.235203 9 1 0 -3.457909 -1.848781 -0.824175 10 6 0 -0.885380 0.815406 0.513794 11 6 0 0.042948 1.765594 0.851016 12 1 0 0.867732 1.592373 1.532618 13 1 0 -0.066634 2.805169 0.564942 14 6 0 0.631533 -1.044556 1.105409 15 1 0 0.889579 -2.095775 1.124925 16 1 0 1.247158 -0.469258 1.789087 17 16 0 1.984213 -0.168678 -0.603772 18 8 0 1.459013 1.186209 -0.554970 19 8 0 3.255233 -0.650504 -0.166541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116650 0.6907821 0.5918961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3138766493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000027 0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774473686E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000889 0.000004206 0.000004683 2 6 -0.000000661 -0.000000859 -0.000007413 3 6 -0.000047212 0.000015307 -0.000008427 4 6 -0.000006283 -0.000000662 -0.000011899 5 6 0.000004667 -0.000004308 0.000003202 6 1 0.000001615 0.000000184 -0.000003322 7 1 -0.000000776 -0.000000328 0.000001947 8 1 -0.000000961 0.000000003 0.000001797 9 1 -0.000000165 -0.000000031 0.000000791 10 6 0.000021590 0.000033443 0.000024202 11 6 -0.000025434 -0.000021340 -0.000018736 12 1 -0.000002938 0.000002789 0.000004433 13 1 -0.000004083 -0.000000903 -0.000001486 14 6 0.000050232 -0.000032635 0.000015317 15 1 -0.000000434 -0.000002574 0.000005946 16 1 -0.000001838 0.000007912 -0.000002546 17 16 -0.000013400 0.000024959 -0.000018505 18 8 0.000019294 -0.000023341 0.000011321 19 8 0.000005900 -0.000001823 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050232 RMS 0.000014946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055118 RMS 0.000007759 Search for a saddle point. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03325 0.00309 0.00676 0.00999 0.01191 Eigenvalues --- 0.01332 0.01750 0.01891 0.02041 0.02381 Eigenvalues --- 0.02554 0.02696 0.02833 0.03017 0.03485 Eigenvalues --- 0.04212 0.04838 0.05668 0.06855 0.07074 Eigenvalues --- 0.07311 0.07962 0.10211 0.10503 0.10952 Eigenvalues --- 0.11076 0.11175 0.12005 0.13640 0.15144 Eigenvalues --- 0.15316 0.15610 0.16679 0.25419 0.25534 Eigenvalues --- 0.26221 0.26304 0.26886 0.27068 0.27689 Eigenvalues --- 0.28068 0.30607 0.36132 0.41220 0.43978 Eigenvalues --- 0.47442 0.49639 0.51769 0.53809 0.56285 Eigenvalues --- 0.72518 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D25 D31 1 0.69944 0.48402 0.20944 -0.19912 0.18771 D22 A23 R19 R12 A30 1 -0.17213 -0.15494 -0.14866 -0.11459 -0.10080 RFO step: Lambda0=4.941506308D-09 Lambda=-5.11504109D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031353 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73632 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R5 2.75658 0.00000 0.00000 -0.00002 -0.00002 2.75656 R6 2.76111 0.00001 0.00000 -0.00002 -0.00002 2.76109 R7 2.75786 0.00001 0.00000 -0.00003 -0.00003 2.75783 R8 2.59229 0.00006 0.00000 0.00010 0.00010 2.59239 R9 2.55917 -0.00001 0.00000 0.00001 0.00001 2.55918 R10 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.58994 -0.00004 0.00000 -0.00002 -0.00002 2.58992 R13 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04803 0.00000 0.00000 0.00001 0.00001 2.04804 R15 3.92669 0.00000 0.00000 -0.00056 -0.00056 3.92613 R16 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05048 R18 4.43913 0.00001 0.00000 -0.00005 -0.00005 4.43908 R19 2.74754 -0.00002 0.00000 -0.00001 -0.00001 2.74753 R20 2.69829 0.00001 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12716 A3 2.05843 0.00000 0.00000 0.00001 0.00001 2.05843 A4 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A5 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A6 2.04202 0.00000 0.00000 0.00001 0.00001 2.04202 A7 2.05095 0.00000 0.00000 0.00002 0.00002 2.05097 A8 2.10301 0.00000 0.00000 0.00002 0.00002 2.10303 A9 2.12257 0.00000 0.00000 -0.00005 -0.00005 2.12253 A10 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12248 A11 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A12 2.11845 0.00000 0.00000 0.00001 0.00001 2.11845 A13 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A14 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A16 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06226 A17 2.10300 0.00000 0.00000 0.00001 0.00001 2.10301 A18 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A19 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16439 A20 2.13127 0.00000 0.00000 -0.00003 -0.00003 2.13124 A21 1.67278 0.00000 0.00000 0.00023 0.00023 1.67301 A22 1.97820 0.00000 0.00000 0.00001 0.00001 1.97821 A23 1.43272 0.00000 0.00000 0.00006 0.00006 1.43279 A24 1.72922 0.00000 0.00000 -0.00013 -0.00013 1.72909 A25 2.12635 0.00000 0.00000 0.00004 0.00004 2.12639 A26 2.14676 -0.00001 0.00000 -0.00008 -0.00008 2.14668 A27 1.71913 -0.00001 0.00000 -0.00012 -0.00012 1.71901 A28 1.94790 0.00000 0.00000 0.00006 0.00006 1.94796 A29 1.81101 0.00001 0.00000 0.00009 0.00009 1.81110 A30 1.50480 0.00000 0.00000 -0.00001 -0.00001 1.50478 A31 1.68608 -0.00001 0.00000 -0.00008 -0.00008 1.68600 A32 1.73550 0.00000 0.00000 0.00003 0.00003 1.73553 A33 2.24685 0.00000 0.00000 0.00013 0.00013 2.24698 A34 2.12788 0.00002 0.00000 0.00017 0.00017 2.12805 D1 3.13270 0.00000 0.00000 0.00001 0.00001 3.13271 D2 -0.02047 0.00000 0.00000 -0.00003 -0.00003 -0.02050 D3 -0.00692 0.00000 0.00000 0.00002 0.00002 -0.00690 D4 3.12310 0.00000 0.00000 -0.00001 -0.00001 3.12308 D5 -0.00469 0.00000 0.00000 -0.00005 -0.00005 -0.00474 D6 3.13774 0.00000 0.00000 -0.00004 -0.00004 3.13770 D7 3.13501 0.00000 0.00000 -0.00007 -0.00007 3.13494 D8 -0.00574 0.00000 0.00000 -0.00006 -0.00006 -0.00580 D9 0.02932 0.00000 0.00000 0.00013 0.00013 0.02944 D10 3.03848 0.00000 0.00000 0.00009 0.00009 3.03857 D11 -3.12338 0.00000 0.00000 0.00009 0.00009 -3.12329 D12 -0.11421 0.00000 0.00000 0.00005 0.00005 -0.11416 D13 -0.01029 0.00000 0.00000 0.00006 0.00006 -0.01023 D14 -3.13238 0.00000 0.00000 0.00006 0.00006 -3.13233 D15 -3.03020 0.00000 0.00000 0.00010 0.00010 -3.03011 D16 0.13089 0.00000 0.00000 0.00010 0.00010 0.13099 D17 -0.01372 0.00000 0.00000 -0.00013 -0.00013 -0.01386 D18 -3.02232 0.00000 0.00000 -0.00010 -0.00010 -3.02242 D19 3.00474 -0.00001 0.00000 -0.00017 -0.00017 3.00457 D20 -0.00386 0.00000 0.00000 -0.00014 -0.00014 -0.00399 D21 -0.03334 0.00000 0.00000 -0.00005 -0.00005 -0.03340 D22 -2.77203 -0.00001 0.00000 -0.00012 -0.00012 -2.77216 D23 1.92282 0.00000 0.00000 -0.00002 -0.00002 1.92281 D24 -3.04818 0.00000 0.00000 -0.00002 -0.00002 -3.04820 D25 0.49631 0.00000 0.00000 -0.00009 -0.00009 0.49623 D26 -1.09202 0.00000 0.00000 0.00002 0.00002 -1.09199 D27 0.02012 0.00000 0.00000 0.00004 0.00004 0.02016 D28 -3.12234 0.00000 0.00000 0.00003 0.00003 -3.12231 D29 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D30 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D31 2.88388 0.00000 0.00000 -0.00027 -0.00027 2.88361 D32 -0.10154 0.00000 0.00000 -0.00004 -0.00004 -0.10158 D33 -1.92652 0.00000 0.00000 -0.00004 -0.00004 -1.92656 D34 -0.39381 -0.00001 0.00000 -0.00031 -0.00031 -0.39412 D35 2.90396 0.00000 0.00000 -0.00008 -0.00008 2.90388 D36 1.07898 0.00000 0.00000 -0.00008 -0.00008 1.07890 D37 -0.98976 0.00000 0.00000 0.00095 0.00095 -0.98882 D38 1.16753 0.00000 0.00000 0.00092 0.00092 1.16845 D39 3.13127 0.00000 0.00000 0.00095 0.00095 3.13221 D40 0.88317 0.00000 0.00000 0.00071 0.00071 0.88389 D41 -3.11133 0.00000 0.00000 0.00083 0.00083 -3.11050 D42 3.07963 0.00000 0.00000 0.00074 0.00074 3.08037 D43 -0.91487 0.00000 0.00000 0.00086 0.00086 -0.91401 D44 -1.26046 0.00000 0.00000 0.00080 0.00080 -1.25966 D45 1.02822 0.00000 0.00000 0.00092 0.00092 1.02914 D46 0.06114 -0.00001 0.00000 -0.00100 -0.00100 0.06014 D47 -1.81906 -0.00001 0.00000 -0.00101 -0.00101 -1.82007 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.310474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,5) 1.448 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4587 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4611 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4594 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3718 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0893 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3705 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,18) 2.0779 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3491 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.8779 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,7) 121.3098 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.6883 -DE/DX = 0.0 ! ! A6 A(7,2,10) 116.9988 -DE/DX = 0.0 ! ! A7 A(4,3,10) 117.5107 -DE/DX = 0.0 ! ! A8 A(4,3,14) 120.4938 -DE/DX = 0.0 ! ! A9 A(10,3,14) 121.6146 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6101 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.0021 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3781 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.8246 -DE/DX = 0.0 ! ! A14 A(1,5,9) 117.6457 -DE/DX = 0.0 ! ! A15 A(4,5,9) 121.5296 -DE/DX = 0.0 ! ! A16 A(2,10,3) 118.1594 -DE/DX = 0.0 ! ! A17 A(2,10,11) 120.493 -DE/DX = 0.0 ! ! A18 A(3,10,11) 120.9024 -DE/DX = 0.0 ! ! A19 A(10,11,12) 124.0106 -DE/DX = 0.0 ! ! A20 A(10,11,13) 122.1128 -DE/DX = 0.0 ! ! A21 A(10,11,18) 95.843 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3423 -DE/DX = 0.0 ! ! A23 A(12,11,18) 82.0891 -DE/DX = 0.0 ! ! A24 A(13,11,18) 99.0769 -DE/DX = 0.0 ! ! A25 A(3,14,15) 121.8307 -DE/DX = 0.0 ! ! A26 A(3,14,16) 123.0005 -DE/DX = 0.0 ! ! A27 A(3,14,17) 98.499 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6066 -DE/DX = 0.0 ! ! A29 A(15,14,17) 103.7634 -DE/DX = 0.0 ! ! A30 A(16,14,17) 86.2185 -DE/DX = 0.0 ! ! A31 A(14,17,18) 96.6054 -DE/DX = 0.0 ! ! A32 A(14,17,19) 99.4368 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.7352 -DE/DX = 0.0 ! ! A34 A(11,18,17) 121.9188 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 179.4906 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -1.1727 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.3965 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 178.9402 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.2685 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.7794 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.623 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.3291 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 1.6798 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 174.0921 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -178.9562 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -6.5439 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.5896 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -179.4723 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -173.6179 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) 7.4995 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) -0.7863 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -173.1662 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) 172.1589 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) -0.221 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -1.9103 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -158.8258 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 110.1696 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -174.6478 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 28.4367 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -62.5679 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 1.1528 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -178.897 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.9867 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.063 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 165.2339 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -5.8178 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -110.3815 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -22.5637 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 166.3846 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 61.8209 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) -56.7093 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 66.8947 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 179.4084 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 50.6022 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) -178.2662 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 176.4501 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -52.4183 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -72.219 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 58.9126 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 3.503 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -104.2242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072669 0.388512 -0.433227 2 6 0 -2.131767 1.256819 0.007820 3 6 0 -0.604235 -0.640081 0.586980 4 6 0 -1.651205 -1.523839 0.079356 5 6 0 -2.823708 -1.037348 -0.392422 6 1 0 -4.028024 0.727956 -0.827054 7 1 0 -2.296594 2.334517 -0.022081 8 1 0 -1.454489 -2.594613 0.114339 9 1 0 -3.610981 -1.698864 -0.754430 10 6 0 -0.860974 0.796226 0.556272 11 6 0 0.121468 1.694026 0.883584 12 1 0 0.982195 1.454002 1.497092 13 1 0 0.031409 2.751714 0.665071 14 6 0 0.622517 -1.143952 0.937659 15 1 0 0.842765 -2.202343 0.879983 16 1 0 1.302117 -0.630464 1.609860 17 16 0 1.891567 -0.213170 -0.806292 18 8 0 1.420463 1.152875 -0.645301 19 8 0 3.170036 -0.761209 -0.483816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.862166 2.503400 0.000000 4 C 2.437291 2.822785 1.461115 0.000000 5 C 1.448007 2.429440 2.458274 1.354256 0.000000 6 H 1.087671 2.138341 3.948842 3.397268 2.180730 7 H 2.135010 1.090639 3.476100 3.913275 3.432852 8 H 3.437639 3.911979 2.183235 1.089255 2.134628 9 H 2.179470 3.391926 3.458457 2.136950 1.090162 10 C 2.457017 1.458719 1.459396 2.496921 2.848567 11 C 3.693354 2.456660 2.462250 3.760825 4.214576 12 H 4.615552 3.457394 2.780332 4.220463 4.925645 13 H 4.052935 2.710354 3.451727 4.631912 4.860759 14 C 4.228732 3.770197 1.371780 2.459840 3.695531 15 H 4.875210 4.644816 2.149493 2.705782 4.052067 16 H 4.934700 4.233193 2.163458 3.444223 4.604032 17 S 5.014462 4.360145 2.890066 3.879878 4.804620 18 O 4.562615 3.613269 2.971971 4.138245 4.782678 19 O 6.347896 5.694143 3.925098 4.913566 6.000797 6 7 8 9 10 6 H 0.000000 7 H 2.495369 0.000000 8 H 4.306828 5.002406 0.000000 9 H 2.463464 4.304893 2.491502 0.000000 10 C 3.456654 2.182163 3.470641 3.937760 0.000000 11 C 4.591063 2.660354 4.633336 5.303392 1.370536 12 H 5.570556 3.719362 4.923486 6.008925 2.171424 13 H 4.775042 2.462891 5.576236 5.923650 2.152236 14 C 5.314677 4.641342 2.663875 4.592777 2.471941 15 H 5.935084 5.590384 2.453051 4.770812 3.463948 16 H 6.016167 4.940148 3.700451 5.556066 2.797222 17 S 5.993973 4.964513 4.208910 5.699825 3.232946 18 O 5.468053 3.949835 4.783939 5.784441 2.603062 19 O 7.358499 6.299267 5.010528 6.850885 4.444820 11 12 13 14 15 11 C 0.000000 12 H 1.083908 0.000000 13 H 1.083772 1.811163 0.000000 14 C 2.882377 2.681734 3.949674 0.000000 15 H 3.962572 3.710677 5.024657 1.082603 0.000000 16 H 2.706412 2.111886 3.734495 1.085071 1.792911 17 S 3.102632 2.985296 3.796792 2.349086 2.810751 18 O 2.077913 2.207398 2.490549 2.901361 3.730646 19 O 4.146291 3.690231 4.848871 2.942267 3.058269 16 17 18 19 16 H 0.000000 17 S 2.521780 0.000000 18 O 2.877508 1.453938 0.000000 19 O 2.808860 1.427873 2.598230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010860 0.271719 -0.592403 2 6 0 -2.130660 1.197428 -0.142862 3 6 0 -0.584573 -0.606513 0.646077 4 6 0 -1.565552 -1.555289 0.124194 5 6 0 -2.718831 -1.139486 -0.451189 6 1 0 -3.948059 0.553162 -1.067245 7 1 0 -2.328168 2.264954 -0.247132 8 1 0 -1.336814 -2.614455 0.235203 9 1 0 -3.457909 -1.848781 -0.824175 10 6 0 -0.885380 0.815406 0.513794 11 6 0 0.042948 1.765594 0.851016 12 1 0 0.867732 1.592373 1.532618 13 1 0 -0.066634 2.805169 0.564942 14 6 0 0.631533 -1.044556 1.105409 15 1 0 0.889579 -2.095775 1.124925 16 1 0 1.247158 -0.469258 1.789087 17 16 0 1.984213 -0.168678 -0.603772 18 8 0 1.459013 1.186209 -0.554970 19 8 0 3.255233 -0.650504 -0.166541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116650 0.6907821 0.5918961 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74766 -0.71679 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34388 -0.31285 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02284 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.055121 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845515 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856667 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858724 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852401 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852227 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543429 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823310 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821397 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801860 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638788 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633214 Mulliken charges: 1 1 C -0.221094 2 C -0.069824 3 C 0.204475 4 C -0.259770 5 C -0.055121 6 H 0.154485 7 H 0.143333 8 H 0.160581 9 H 0.141276 10 C -0.142368 11 C -0.089346 12 H 0.147599 13 H 0.147773 14 C -0.543429 15 H 0.176690 16 H 0.178603 17 S 1.198140 18 O -0.638788 19 O -0.633214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066609 2 C 0.073509 3 C 0.204475 4 C -0.099189 5 C 0.086154 10 C -0.142368 11 C 0.206026 14 C -0.188136 17 S 1.198140 18 O -0.638788 19 O -0.633214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5557 Z= -0.3805 Tot= 2.8999 N-N= 3.373138766493D+02 E-N=-6.031445525649D+02 KE=-3.430464725119D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|OHC15|22-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-3.0726685457,0.3885117813,-0.4 332271307|C,-2.1317671814,1.2568193284,0.007820353|C,-0.6042345317,-0. 6400810107,0.5869802691|C,-1.651204858,-1.5238388708,0.079355602|C,-2. 8237075727,-1.037348065,-0.3924218561|H,-4.0280244534,0.7279564228,-0. 8270540496|H,-2.296594494,2.3345165138,-0.022081216|H,-1.4544893056,-2 .5946126453,0.1143390659|H,-3.6109809199,-1.6988640755,-0.7544302426|C ,-0.8609740235,0.7962261175,0.5562717226|C,0.1214676855,1.6940263668,0 .8835837423|H,0.9821949327,1.4540016664,1.4970923925|H,0.0314087225,2. 7517144035,0.6650707463|C,0.6225174411,-1.1439517423,0.9376590229|H,0. 842764572,-2.2023434402,0.8799831586|H,1.3021166755,-0.630463803,1.609 8598867|S,1.8915667303,-0.2131696571,-0.8062916076|O,1.4204630388,1.15 28753025,-0.645301066|O,3.1700360876,-0.7612085931,-0.4838157935||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=4.276e-009|RMSF=1.49 5e-005|Dipole=-1.108405,0.2631928,-0.0619038|PG=C01 [X(C8H8O2S1)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:57:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0726685457,0.3885117813,-0.4332271307 C,0,-2.1317671814,1.2568193284,0.007820353 C,0,-0.6042345317,-0.6400810107,0.5869802691 C,0,-1.651204858,-1.5238388708,0.079355602 C,0,-2.8237075727,-1.037348065,-0.3924218561 H,0,-4.0280244534,0.7279564228,-0.8270540496 H,0,-2.296594494,2.3345165138,-0.022081216 H,0,-1.4544893056,-2.5946126453,0.1143390659 H,0,-3.6109809199,-1.6988640755,-0.7544302426 C,0,-0.8609740235,0.7962261175,0.5562717226 C,0,0.1214676855,1.6940263668,0.8835837423 H,0,0.9821949327,1.4540016664,1.4970923925 H,0,0.0314087225,2.7517144035,0.6650707463 C,0,0.6225174411,-1.1439517423,0.9376590229 H,0,0.842764572,-2.2023434402,0.8799831586 H,0,1.3021166755,-0.630463803,1.6098598867 S,0,1.8915667303,-0.2131696571,-0.8062916076 O,0,1.4204630388,1.1528753025,-0.645301066 O,0,3.1700360876,-0.7612085931,-0.4838157935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4611 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4594 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3718 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.0779 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3491 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.8779 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.3098 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.6883 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.9988 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 117.5107 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 120.4938 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 121.6146 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6101 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0021 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3781 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.8246 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.6457 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.5296 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 118.1594 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 120.493 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 120.9024 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 124.0106 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.1128 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 95.843 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3423 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 82.0891 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 99.0769 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 121.8307 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 123.0005 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 98.499 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.6066 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 103.7634 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 86.2185 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 96.6054 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 99.4368 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.7352 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 121.9188 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 179.4906 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.1727 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.3965 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 178.9402 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.2685 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.7794 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.623 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.3291 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 1.6798 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 174.0921 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -178.9562 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -6.5439 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -0.5896 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -179.4723 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -173.6179 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) 7.4995 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) -0.7863 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -173.1662 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) 172.1589 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) -0.221 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -1.9103 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -158.8258 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,17) 110.1696 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,15) -174.6478 calculate D2E/DX2 analytically ! ! D25 D(10,3,14,16) 28.4367 calculate D2E/DX2 analytically ! ! D26 D(10,3,14,17) -62.5679 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 1.1528 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.897 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.9867 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.063 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,12) 165.2339 calculate D2E/DX2 analytically ! ! D32 D(2,10,11,13) -5.8178 calculate D2E/DX2 analytically ! ! D33 D(2,10,11,18) -110.3815 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,12) -22.5637 calculate D2E/DX2 analytically ! ! D35 D(3,10,11,13) 166.3846 calculate D2E/DX2 analytically ! ! D36 D(3,10,11,18) 61.8209 calculate D2E/DX2 analytically ! ! D37 D(10,11,18,17) -56.7093 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 66.8947 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 179.4084 calculate D2E/DX2 analytically ! ! D40 D(3,14,17,18) 50.6022 calculate D2E/DX2 analytically ! ! D41 D(3,14,17,19) -178.2662 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 176.4501 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -52.4183 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -72.219 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 58.9126 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 3.503 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -104.2242 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072669 0.388512 -0.433227 2 6 0 -2.131767 1.256819 0.007820 3 6 0 -0.604235 -0.640081 0.586980 4 6 0 -1.651205 -1.523839 0.079356 5 6 0 -2.823708 -1.037348 -0.392422 6 1 0 -4.028024 0.727956 -0.827054 7 1 0 -2.296594 2.334517 -0.022081 8 1 0 -1.454489 -2.594613 0.114339 9 1 0 -3.610981 -1.698864 -0.754430 10 6 0 -0.860974 0.796226 0.556272 11 6 0 0.121468 1.694026 0.883584 12 1 0 0.982195 1.454002 1.497092 13 1 0 0.031409 2.751714 0.665071 14 6 0 0.622517 -1.143952 0.937659 15 1 0 0.842765 -2.202343 0.879983 16 1 0 1.302117 -0.630464 1.609860 17 16 0 1.891567 -0.213170 -0.806292 18 8 0 1.420463 1.152875 -0.645301 19 8 0 3.170036 -0.761209 -0.483816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.862166 2.503400 0.000000 4 C 2.437291 2.822785 1.461115 0.000000 5 C 1.448007 2.429440 2.458274 1.354256 0.000000 6 H 1.087671 2.138341 3.948842 3.397268 2.180730 7 H 2.135010 1.090639 3.476100 3.913275 3.432852 8 H 3.437639 3.911979 2.183235 1.089255 2.134628 9 H 2.179470 3.391926 3.458457 2.136950 1.090162 10 C 2.457017 1.458719 1.459396 2.496921 2.848567 11 C 3.693354 2.456660 2.462250 3.760825 4.214576 12 H 4.615552 3.457394 2.780332 4.220463 4.925645 13 H 4.052935 2.710354 3.451727 4.631912 4.860759 14 C 4.228732 3.770197 1.371780 2.459840 3.695531 15 H 4.875210 4.644816 2.149493 2.705782 4.052067 16 H 4.934700 4.233193 2.163458 3.444223 4.604032 17 S 5.014462 4.360145 2.890066 3.879878 4.804620 18 O 4.562615 3.613269 2.971971 4.138245 4.782678 19 O 6.347896 5.694143 3.925098 4.913566 6.000797 6 7 8 9 10 6 H 0.000000 7 H 2.495369 0.000000 8 H 4.306828 5.002406 0.000000 9 H 2.463464 4.304893 2.491502 0.000000 10 C 3.456654 2.182163 3.470641 3.937760 0.000000 11 C 4.591063 2.660354 4.633336 5.303392 1.370536 12 H 5.570556 3.719362 4.923486 6.008925 2.171424 13 H 4.775042 2.462891 5.576236 5.923650 2.152236 14 C 5.314677 4.641342 2.663875 4.592777 2.471941 15 H 5.935084 5.590384 2.453051 4.770812 3.463948 16 H 6.016167 4.940148 3.700451 5.556066 2.797222 17 S 5.993973 4.964513 4.208910 5.699825 3.232946 18 O 5.468053 3.949835 4.783939 5.784441 2.603062 19 O 7.358499 6.299267 5.010528 6.850885 4.444820 11 12 13 14 15 11 C 0.000000 12 H 1.083908 0.000000 13 H 1.083772 1.811163 0.000000 14 C 2.882377 2.681734 3.949674 0.000000 15 H 3.962572 3.710677 5.024657 1.082603 0.000000 16 H 2.706412 2.111886 3.734495 1.085071 1.792911 17 S 3.102632 2.985296 3.796792 2.349086 2.810751 18 O 2.077913 2.207398 2.490549 2.901361 3.730646 19 O 4.146291 3.690231 4.848871 2.942267 3.058269 16 17 18 19 16 H 0.000000 17 S 2.521780 0.000000 18 O 2.877508 1.453938 0.000000 19 O 2.808860 1.427873 2.598230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010860 0.271719 -0.592403 2 6 0 -2.130660 1.197428 -0.142862 3 6 0 -0.584573 -0.606513 0.646077 4 6 0 -1.565552 -1.555289 0.124194 5 6 0 -2.718831 -1.139486 -0.451189 6 1 0 -3.948059 0.553162 -1.067245 7 1 0 -2.328168 2.264954 -0.247132 8 1 0 -1.336814 -2.614455 0.235203 9 1 0 -3.457909 -1.848781 -0.824175 10 6 0 -0.885380 0.815406 0.513794 11 6 0 0.042948 1.765594 0.851016 12 1 0 0.867732 1.592373 1.532618 13 1 0 -0.066634 2.805169 0.564942 14 6 0 0.631533 -1.044556 1.105409 15 1 0 0.889579 -2.095775 1.124925 16 1 0 1.247158 -0.469258 1.789087 17 16 0 1.984213 -0.168678 -0.603772 18 8 0 1.459013 1.186209 -0.554970 19 8 0 3.255233 -0.650504 -0.166541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116650 0.6907821 0.5918961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3138766493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_TST_PM6_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774473431E-02 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74766 -0.71679 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34388 -0.31285 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02284 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.055121 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845515 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856667 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858724 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852401 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852227 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543429 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823310 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821397 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801860 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638788 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633214 Mulliken charges: 1 1 C -0.221094 2 C -0.069824 3 C 0.204475 4 C -0.259770 5 C -0.055121 6 H 0.154485 7 H 0.143333 8 H 0.160581 9 H 0.141276 10 C -0.142368 11 C -0.089346 12 H 0.147599 13 H 0.147773 14 C -0.543429 15 H 0.176690 16 H 0.178603 17 S 1.198140 18 O -0.638788 19 O -0.633214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066609 2 C 0.073509 3 C 0.204475 4 C -0.099189 5 C 0.086154 10 C -0.142368 11 C 0.206026 14 C -0.188135 17 S 1.198140 18 O -0.638788 19 O -0.633214 APT charges: 1 1 C -0.438875 2 C 0.039036 3 C 0.488808 4 C -0.407743 5 C 0.118530 6 H 0.201003 7 H 0.161272 8 H 0.183919 9 H 0.172904 10 C -0.429819 11 C 0.038950 12 H 0.129407 13 H 0.185788 14 C -0.885518 15 H 0.227730 16 H 0.186853 17 S 1.399735 18 O -0.536147 19 O -0.835851 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237872 2 C 0.200308 3 C 0.488808 4 C -0.223824 5 C 0.291434 10 C -0.429819 11 C 0.354145 14 C -0.470935 17 S 1.399735 18 O -0.536147 19 O -0.835851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5557 Z= -0.3805 Tot= 2.8999 N-N= 3.373138766493D+02 E-N=-6.031445525659D+02 KE=-3.430464725196D+01 Exact polarizability: 159.976 -11.123 117.252 17.473 0.067 47.180 Approx polarizability: 127.266 -14.937 106.572 18.835 -1.842 37.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.2484 -1.6788 -1.4328 -0.4921 0.0353 0.4105 Low frequencies --- 1.0706 66.0965 95.9842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2260076 37.4878335 41.2756095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.2484 66.0965 95.9842 Red. masses -- 7.2516 7.5125 5.8522 Frc consts -- 0.5271 0.0193 0.0318 IR Inten -- 33.3623 3.0425 0.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 5 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 6 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 7 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 10 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 13 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 14 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 15 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 16 1 -0.04 -0.06 0.07 -0.03 -0.12 -0.08 -0.01 -0.09 -0.17 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 4 5 6 A A A Frequencies -- 107.7245 158.3156 218.2569 Red. masses -- 4.9954 13.1402 5.5471 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9430 6.9517 38.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 5 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 6 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 7 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 8 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 9 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 10 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 13 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 14 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 15 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 16 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2544 291.8825 304.0093 Red. masses -- 3.7023 10.5167 10.9271 Frc consts -- 0.1249 0.5279 0.5950 IR Inten -- 8.2878 42.0805 109.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 5 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 6 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 7 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 8 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 9 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 10 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 13 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 0.09 -0.07 -0.19 -0.05 0.12 0.18 15 1 0.00 0.00 -0.16 0.11 -0.08 -0.44 0.03 0.15 0.33 16 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 17 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 18 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 19 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.23 0.09 10 11 12 A A A Frequencies -- 348.0454 419.6434 436.5337 Red. masses -- 2.7380 2.6535 2.5801 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6039 4.4470 8.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.03 0.10 -0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 0.04 -0.01 0.08 0.06 0.01 -0.05 3 6 0.05 0.01 0.04 0.06 -0.15 -0.03 0.03 -0.07 0.01 4 6 0.03 0.03 0.00 -0.03 -0.04 -0.07 -0.08 -0.02 0.13 5 6 0.03 0.01 0.01 -0.07 0.09 0.06 0.08 0.05 -0.15 6 1 0.01 0.01 0.05 0.14 0.16 -0.24 -0.24 0.07 0.47 7 1 0.05 -0.01 -0.03 0.13 0.02 0.16 0.08 0.02 0.02 8 1 0.04 0.03 -0.03 -0.12 -0.06 -0.14 -0.23 -0.04 0.29 9 1 0.04 0.00 0.00 -0.20 0.14 0.22 0.21 0.07 -0.48 10 6 0.06 0.02 0.02 0.00 -0.15 0.06 0.08 -0.07 -0.15 11 6 -0.10 0.21 -0.11 -0.13 0.01 -0.09 -0.09 0.02 0.03 12 1 -0.06 0.48 -0.10 -0.04 0.28 -0.13 -0.11 0.08 0.06 13 1 -0.29 0.14 -0.30 -0.36 -0.04 -0.22 -0.20 0.02 0.09 14 6 -0.03 -0.24 -0.01 0.11 0.08 0.06 0.08 0.03 -0.02 15 1 -0.21 -0.29 -0.20 0.34 0.14 0.22 0.13 0.04 0.13 16 1 0.14 -0.46 0.00 -0.06 0.31 0.04 0.08 0.15 -0.11 17 16 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 18 8 -0.05 -0.04 0.10 0.01 0.00 0.03 -0.02 -0.01 0.00 19 8 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2215 489.3828 558.2146 Red. masses -- 2.8241 4.8021 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6018 0.5184 1.3807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 4 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 5 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 6 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 7 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 9 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 10 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 12 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 13 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 14 6 0.05 0.04 -0.06 0.14 -0.15 0.09 -0.15 0.00 -0.09 15 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 16 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.4618 712.6432 747.4580 Red. masses -- 1.4127 1.7401 1.1259 Frc consts -- 0.4166 0.5207 0.3706 IR Inten -- 21.3561 0.6456 7.5699 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.01 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 6 1 -0.03 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 7 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 8 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 9 1 -0.09 0.01 0.14 0.05 0.01 -0.12 -0.05 0.00 0.09 10 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 0.02 -0.01 -0.05 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 13 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 14 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 16 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7965 822.3710 855.4853 Red. masses -- 1.2848 5.2403 2.8854 Frc consts -- 0.5013 2.0881 1.2442 IR Inten -- 51.7900 5.3550 28.4367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 -0.04 0.01 0.05 -0.09 0.19 -0.06 -0.06 -0.14 -0.04 5 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 6 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 7 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 9 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 10 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 13 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 16 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.4388 897.8520 945.4729 Red. masses -- 4.4204 1.6053 1.5384 Frc consts -- 2.0790 0.7625 0.8102 IR Inten -- 84.0440 16.8329 6.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 2 6 0.06 -0.09 0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 5 6 0.04 0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 6 1 0.21 0.10 -0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 7 1 0.25 -0.07 -0.10 0.22 0.00 -0.42 -0.10 0.04 0.12 8 1 -0.03 0.13 0.34 -0.31 -0.04 0.53 -0.08 -0.09 0.02 9 1 0.08 -0.06 0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 10 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 0.02 0.00 0.01 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 0.17 0.37 -0.02 13 1 0.06 -0.17 -0.29 0.03 0.06 0.10 -0.23 -0.12 -0.20 14 6 -0.10 0.07 -0.04 0.02 0.01 0.00 0.05 0.11 0.05 15 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 16 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 17 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 18 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 19 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6289 962.5834 985.6939 Red. masses -- 1.5445 1.5123 1.6818 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0116 1.4746 3.7734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 5 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 6 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 7 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 10 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 13 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 14 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.30 0.03 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 16 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5569 1058.0172 1106.3703 Red. masses -- 1.3832 1.2667 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5586 19.8216 4.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 6 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 7 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 8 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 9 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 12 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 13 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 14 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 15 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 16 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9177 1178.5455 1194.4482 Red. masses -- 1.3699 11.5664 1.0587 Frc consts -- 1.0991 9.4655 0.8899 IR Inten -- 11.9720 266.7037 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 5 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 0.14 0.63 0.08 7 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 10 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 12 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 13 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 -0.02 -0.01 0.00 16 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 17 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4393 1301.9167 1322.5986 Red. masses -- 1.3234 1.1476 1.2031 Frc consts -- 1.2605 1.1461 1.2400 IR Inten -- 1.0019 27.1182 23.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.01 5 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 6 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 7 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 8 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 9 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 10 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 13 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 14 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 15 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 16 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6721 1382.1893 1448.0991 Red. masses -- 1.9043 1.9546 6.5219 Frc consts -- 2.0742 2.2001 8.0578 IR Inten -- 7.2209 14.5043 16.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 3 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 4 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 5 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 6 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 7 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 8 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 9 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 10 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 11 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 12 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 13 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 14 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 15 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 16 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.8405 1651.1916 1658.8653 Red. masses -- 8.3389 9.6259 9.8549 Frc consts -- 12.1542 15.4627 15.9780 IR Inten -- 140.2963 98.0560 18.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.36 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.09 -0.02 -0.25 -0.26 -0.13 3 6 0.31 -0.25 0.13 0.43 -0.10 0.18 -0.21 0.05 -0.09 4 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 5 6 0.10 -0.04 0.05 -0.04 -0.01 -0.02 0.35 -0.24 0.17 6 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 7 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 8 1 0.21 0.11 0.09 0.11 0.03 0.05 -0.09 0.16 -0.04 9 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 10 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.07 0.08 0.03 12 1 -0.22 0.06 0.04 0.19 -0.07 0.08 0.06 -0.02 0.03 13 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.01 0.05 -0.02 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 15 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 16 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2766 2707.7628 2709.9287 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0372 4.7356 4.7332 IR Inten -- 48.6638 34.7449 63.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 8 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 12 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 13 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 15 1 0.00 -0.02 0.00 -0.02 0.08 0.00 0.16 -0.52 0.03 16 1 0.02 -0.01 -0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8964 2746.8359 2756.4921 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5850 50.2218 71.9446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 5 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 6 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 7 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 16 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2389 2765.5646 2776.0195 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8425 4.7896 IR Inten -- 225.2023 209.3536 111.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 6 1 0.19 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 7 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 8 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 9 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.44 -0.10 0.36 -0.13 0.03 -0.11 -0.10 0.02 -0.09 13 1 -0.07 0.69 -0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 16 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.138062612.605503049.08470 X 0.99981 0.00227 0.01921 Y -0.00236 0.99998 0.00497 Z -0.01920 -0.00502 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01166 0.69078 0.59190 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.8 (Joules/Mol) 82.76811 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.10 154.99 227.78 314.02 (Kelvin) 344.23 419.95 437.40 500.76 603.77 628.07 644.89 704.11 803.15 1017.88 1025.33 1075.42 1170.87 1183.21 1230.85 1285.46 1291.81 1360.32 1374.94 1384.94 1418.19 1497.13 1522.25 1591.82 1678.93 1695.66 1718.54 1829.32 1873.17 1902.92 1956.26 1988.66 2083.49 2262.96 2375.69 2386.73 2495.23 3895.86 3898.98 3947.85 3952.08 3965.97 3972.80 3979.03 3994.07 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857203D-44 -44.066916 -101.467825 Total V=0 0.400365D+17 16.602456 38.228568 Vib (Bot) 0.104634D-57 -57.980328 -133.504640 Vib (Bot) 1 0.312194D+01 0.494424 1.138453 Vib (Bot) 2 0.213977D+01 0.330367 0.760698 Vib (Bot) 3 0.190217D+01 0.279248 0.642993 Vib (Bot) 4 0.127764D+01 0.106407 0.245012 Vib (Bot) 5 0.906949D+00 -0.042417 -0.097669 Vib (Bot) 6 0.819828D+00 -0.086277 -0.198661 Vib (Bot) 7 0.654498D+00 -0.184092 -0.423887 Vib (Bot) 8 0.624144D+00 -0.204715 -0.471375 Vib (Bot) 9 0.530773D+00 -0.275091 -0.633420 Vib (Bot) 10 0.418539D+00 -0.378264 -0.870984 Vib (Bot) 11 0.397099D+00 -0.401101 -0.923570 Vib (Bot) 12 0.383147D+00 -0.416635 -0.959337 Vib (Bot) 13 0.338989D+00 -0.469815 -1.081788 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276860 Vib (V=0) 0.488702D+03 2.689044 6.191754 Vib (V=0) 1 0.366172D+01 0.563685 1.297933 Vib (V=0) 2 0.269741D+01 0.430947 0.992292 Vib (V=0) 3 0.246678D+01 0.392131 0.902915 Vib (V=0) 4 0.187199D+01 0.272303 0.627002 Vib (V=0) 5 0.153564D+01 0.186290 0.428949 Vib (V=0) 6 0.146027D+01 0.164433 0.378621 Vib (V=0) 7 0.132363D+01 0.121767 0.280379 Vib (V=0) 8 0.129972D+01 0.113850 0.262150 Vib (V=0) 9 0.122919D+01 0.089620 0.206357 Vib (V=0) 10 0.115205D+01 0.061473 0.141547 Vib (V=0) 11 0.113850D+01 0.056335 0.129715 Vib (V=0) 12 0.112992D+01 0.053048 0.122148 Vib (V=0) 13 0.110408D+01 0.043001 0.099013 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956969D+06 5.980898 13.771526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000889 0.000004205 0.000004682 2 6 -0.000000660 -0.000000859 -0.000007412 3 6 -0.000047213 0.000015307 -0.000008427 4 6 -0.000006282 -0.000000662 -0.000011898 5 6 0.000004666 -0.000004307 0.000003201 6 1 0.000001615 0.000000184 -0.000003323 7 1 -0.000000776 -0.000000328 0.000001947 8 1 -0.000000961 0.000000003 0.000001797 9 1 -0.000000164 -0.000000031 0.000000790 10 6 0.000021589 0.000033443 0.000024201 11 6 -0.000025433 -0.000021339 -0.000018736 12 1 -0.000002938 0.000002789 0.000004433 13 1 -0.000004083 -0.000000903 -0.000001486 14 6 0.000050233 -0.000032635 0.000015316 15 1 -0.000000434 -0.000002574 0.000005946 16 1 -0.000001838 0.000007912 -0.000002546 17 16 -0.000013399 0.000024958 -0.000018505 18 8 0.000019293 -0.000023341 0.000011321 19 8 0.000005899 -0.000001822 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050233 RMS 0.000014946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055120 RMS 0.000007760 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02665 0.00293 0.00635 0.00849 0.01084 Eigenvalues --- 0.01255 0.01590 0.01883 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03047 Eigenvalues --- 0.03226 0.03928 0.04592 0.04704 0.05516 Eigenvalues --- 0.05718 0.05926 0.06532 0.07016 0.10320 Eigenvalues --- 0.10940 0.11007 0.11114 0.11246 0.14342 Eigenvalues --- 0.14807 0.15019 0.16421 0.25915 0.25979 Eigenvalues --- 0.26167 0.26246 0.27269 0.27556 0.27791 Eigenvalues --- 0.28035 0.32283 0.36422 0.39746 0.42075 Eigenvalues --- 0.44610 0.51095 0.61554 0.63335 0.64081 Eigenvalues --- 0.70798 Eigenvectors required to have negative eigenvalues: R15 R18 D34 D25 D31 1 0.71396 0.48717 0.21618 -0.19378 0.18163 D22 A23 R19 A30 R12 1 -0.16444 -0.14190 -0.10589 -0.09740 -0.08535 Angle between quadratic step and forces= 77.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049079 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R5 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R6 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76110 R7 2.75786 0.00001 0.00000 -0.00001 -0.00001 2.75785 R8 2.59229 0.00006 0.00000 0.00011 0.00011 2.59240 R9 2.55917 -0.00001 0.00000 0.00000 0.00000 2.55917 R10 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.58994 -0.00004 0.00000 -0.00001 -0.00001 2.58993 R13 2.04829 0.00000 0.00000 0.00002 0.00002 2.04830 R14 2.04803 0.00000 0.00000 0.00001 0.00001 2.04805 R15 3.92669 0.00000 0.00000 -0.00066 -0.00066 3.92602 R16 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 4.43913 0.00001 0.00000 0.00009 0.00009 4.43921 R19 2.74754 -0.00002 0.00000 -0.00002 -0.00002 2.74753 R20 2.69829 0.00001 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A5 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.05095 0.00000 0.00000 0.00003 0.00003 2.05097 A8 2.10301 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12257 0.00000 0.00000 -0.00005 -0.00005 2.12252 A10 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A11 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A12 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A13 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A14 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A16 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 A17 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A18 2.11014 0.00000 0.00000 0.00001 0.00001 2.11016 A19 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A20 2.13127 0.00000 0.00000 -0.00005 -0.00005 2.13122 A21 1.67278 0.00000 0.00000 0.00027 0.00027 1.67305 A22 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A23 1.43272 0.00000 0.00000 0.00016 0.00016 1.43289 A24 1.72922 0.00000 0.00000 -0.00019 -0.00019 1.72903 A25 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A26 2.14676 -0.00001 0.00000 -0.00012 -0.00012 2.14664 A27 1.71913 -0.00001 0.00000 -0.00011 -0.00011 1.71902 A28 1.94790 0.00000 0.00000 0.00007 0.00007 1.94797 A29 1.81101 0.00001 0.00000 0.00021 0.00021 1.81122 A30 1.50480 0.00000 0.00000 -0.00007 -0.00007 1.50473 A31 1.68608 -0.00001 0.00000 -0.00021 -0.00021 1.68587 A32 1.73550 0.00000 0.00000 0.00010 0.00010 1.73560 A33 2.24685 0.00000 0.00000 0.00012 0.00012 2.24697 A34 2.12788 0.00002 0.00000 0.00035 0.00035 2.12823 D1 3.13270 0.00000 0.00000 0.00010 0.00010 3.13280 D2 -0.02047 0.00000 0.00000 0.00004 0.00004 -0.02043 D3 -0.00692 0.00000 0.00000 0.00015 0.00015 -0.00677 D4 3.12310 0.00000 0.00000 0.00009 0.00009 3.12319 D5 -0.00469 0.00000 0.00000 -0.00016 -0.00016 -0.00484 D6 3.13774 0.00000 0.00000 -0.00015 -0.00015 3.13759 D7 3.13501 0.00000 0.00000 -0.00021 -0.00021 3.13481 D8 -0.00574 0.00000 0.00000 -0.00020 -0.00020 -0.00595 D9 0.02932 0.00000 0.00000 0.00021 0.00021 0.02953 D10 3.03848 0.00000 0.00000 0.00004 0.00004 3.03852 D11 -3.12338 0.00000 0.00000 0.00016 0.00016 -3.12322 D12 -0.11421 0.00000 0.00000 -0.00002 -0.00002 -0.11423 D13 -0.01029 0.00000 0.00000 0.00025 0.00025 -0.01004 D14 -3.13238 0.00000 0.00000 0.00028 0.00028 -3.13211 D15 -3.03020 0.00000 0.00000 0.00038 0.00038 -3.02983 D16 0.13089 0.00000 0.00000 0.00041 0.00041 0.13130 D17 -0.01372 0.00000 0.00000 -0.00035 -0.00035 -0.01407 D18 -3.02232 0.00000 0.00000 -0.00017 -0.00017 -3.02249 D19 3.00474 -0.00001 0.00000 -0.00047 -0.00047 3.00427 D20 -0.00386 0.00000 0.00000 -0.00030 -0.00030 -0.00415 D21 -0.03334 0.00000 0.00000 -0.00025 -0.00025 -0.03359 D22 -2.77203 -0.00001 0.00000 -0.00022 -0.00022 -2.77225 D23 1.92282 0.00000 0.00000 -0.00005 -0.00005 1.92277 D24 -3.04818 0.00000 0.00000 -0.00012 -0.00012 -3.04830 D25 0.49631 0.00000 0.00000 -0.00009 -0.00009 0.49622 D26 -1.09202 0.00000 0.00000 0.00008 0.00008 -1.09194 D27 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D28 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D29 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D30 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D31 2.88388 0.00000 0.00000 -0.00029 -0.00029 2.88359 D32 -0.10154 0.00000 0.00000 0.00003 0.00003 -0.10151 D33 -1.92652 0.00000 0.00000 0.00009 0.00009 -1.92643 D34 -0.39381 -0.00001 0.00000 -0.00047 -0.00047 -0.39428 D35 2.90396 0.00000 0.00000 -0.00016 -0.00016 2.90380 D36 1.07898 0.00000 0.00000 -0.00009 -0.00009 1.07889 D37 -0.98976 0.00000 0.00000 0.00131 0.00131 -0.98845 D38 1.16753 0.00000 0.00000 0.00127 0.00127 1.16881 D39 3.13127 0.00000 0.00000 0.00134 0.00134 3.13261 D40 0.88317 0.00000 0.00000 0.00096 0.00096 0.88413 D41 -3.11133 0.00000 0.00000 0.00104 0.00104 -3.11029 D42 3.07963 0.00000 0.00000 0.00103 0.00103 3.08066 D43 -0.91487 0.00000 0.00000 0.00111 0.00111 -0.91376 D44 -1.26046 0.00000 0.00000 0.00109 0.00109 -1.25937 D45 1.02822 0.00000 0.00000 0.00118 0.00118 1.02940 D46 0.06114 -0.00001 0.00000 -0.00136 -0.00136 0.05978 D47 -1.81906 -0.00001 0.00000 -0.00136 -0.00136 -1.82042 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:57:17 2018.