Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10584. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\ENDO_TS_OPT_PM6_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.15133 1.16834 0.08311 C -0.89611 0.5897 -0.17675 C -0.79247 -0.8038 -0.32072 C -1.95226 -1.59511 -0.2034 C -3.19145 -1.01186 0.05238 C -3.2929 0.37713 0.19547 H -2.23333 2.24875 0.20034 H -1.8793 -2.67615 -0.31106 H -4.07959 -1.63515 0.14291 H -4.25896 0.83628 0.39606 S 2.43511 -0.23424 0.01703 O 2.07371 1.22803 -0.64413 O 2.45859 -0.16772 1.47932 C 0.14632 1.54985 -0.21798 H 0.37763 1.96099 0.78892 H -0.03532 2.38727 -0.92525 C 0.49419 -1.49384 -0.62034 H 0.5372 -2.48437 -0.12538 H 0.56767 -1.68893 -1.71016 The following ModRedundant input section has been read: B 11 17 F B 12 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4178 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.645 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R16 R(12,14) 2.0 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.827 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6634 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5095 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5337 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.5165 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 127.9188 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 122.9271 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 117.8618 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8182 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6188 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5627 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9033 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.074 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0226 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1672 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1159 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 111.3826 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 100.4932 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 107.5828 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 105.6119 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 127.2837 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 112.1483 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 114.1242 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 92.979 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 98.2328 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3759 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.689 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 110.9504 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 109.6345 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 108.6093 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.4315 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1891 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -178.3229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6829 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 1.5491 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.195 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9578 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6771 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.17 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0939 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.9004 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 177.9086 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) -3.2849 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) -176.6114 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 71.0289 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -54.0536 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) 5.4469 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -106.9128 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 128.0046 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0078 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.8327 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) -178.8747 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) 1.3005 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 23.1837 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 145.944 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -97.0714 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -157.9948 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -35.2344 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 81.7501 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0135 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.865 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.8385 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0401 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1063 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9535 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7723 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0749 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) -70.2668 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) 43.4648 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -48.759 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -172.7964 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 72.7315 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) 67.8346 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -56.2027 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -170.6748 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) -36.6041 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 84.333 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -165.5949 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 -2.151333 1.168343 0.083107 2 6 0 -0.896114 0.589701 -0.176748 3 6 0 -0.792466 -0.803796 -0.320725 4 6 0 -1.952262 -1.595108 -0.203398 5 6 0 -3.191451 -1.011855 0.052384 6 6 0 -3.292903 0.377131 0.195469 7 1 0 -2.233329 2.248749 0.200338 8 1 0 -1.879301 -2.676147 -0.311063 9 1 0 -4.079593 -1.635148 0.142907 10 1 0 -4.258957 0.836280 0.396056 11 16 0 2.435111 -0.234244 0.017035 12 8 0 2.073709 1.228030 -0.644132 13 8 0 2.458594 -0.167724 1.479322 14 6 0 0.146321 1.549854 -0.217982 15 1 0 0.377634 1.960986 0.788916 16 1 0 -0.035324 2.387271 -0.925247 17 6 0 0.494189 -1.493836 -0.620341 18 1 0 0.537205 -2.484367 -0.125380 19 1 0 0.567670 -1.688928 -1.710156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406388 0.000000 3 C 2.428772 1.404744 0.000000 4 C 2.785386 2.426839 1.408924 0.000000 5 C 2.415792 2.808212 2.436725 1.393269 0.000000 6 C 1.393493 2.434816 2.813046 2.417879 1.400017 7 H 1.089836 2.163973 3.415498 3.875208 3.401680 8 H 3.874206 3.413277 2.164948 1.088834 2.150279 9 H 3.403135 3.897008 3.422178 2.155706 1.088800 10 H 2.156451 3.420178 3.901305 3.404678 2.161778 11 S 4.796570 3.437077 3.294803 4.598868 5.680152 12 O 4.287589 3.073396 3.528154 4.936881 5.764038 13 O 4.998592 3.817110 3.770166 4.932000 5.888270 14 C 2.348493 1.417839 2.536050 3.780880 4.216180 15 H 2.742649 2.106031 3.200697 4.365651 4.703045 16 H 2.641980 2.128960 3.334910 4.478288 4.740355 17 C 3.818484 2.543785 1.490438 2.483791 3.777407 18 H 4.540264 3.392188 2.151860 2.644677 4.012825 19 H 4.332755 3.112259 2.136340 2.937546 4.206657 6 7 8 9 10 6 C 0.000000 7 H 2.150738 0.000000 8 H 3.402551 4.964017 0.000000 9 H 2.161229 4.300773 2.476096 0.000000 10 H 1.088262 2.477205 4.301154 2.490826 0.000000 11 S 5.763312 5.290859 4.968369 6.664814 6.789715 12 O 5.498135 4.506171 5.565952 6.832302 6.429473 13 O 5.918181 5.430403 5.321184 6.832805 6.878007 14 C 3.657114 2.515190 4.687313 5.304039 4.504743 15 H 4.041487 2.691906 5.273208 5.763366 4.787200 16 H 3.988545 2.473329 5.423623 5.803182 4.689402 17 C 4.302108 4.703170 2.669638 4.639181 5.390260 18 H 4.791747 5.494027 2.431205 4.701912 5.856771 19 H 4.775357 5.196237 2.986592 5.003378 5.840302 11 12 13 14 15 11 S 0.000000 12 O 1.644991 0.000000 13 O 1.463988 2.570082 0.000000 14 C 2.911494 2.000000 3.343280 0.000000 15 H 3.106131 2.338274 3.055890 1.111926 0.000000 16 H 3.723343 2.422992 4.304600 1.111074 1.814003 17 C 2.400000 3.147063 3.166393 3.089815 3.733013 18 H 2.947098 4.051153 3.410812 4.054172 4.541208 19 H 2.930295 3.451551 4.007796 3.590798 4.427567 16 17 18 19 16 H 0.000000 17 C 3.928912 0.000000 18 H 4.969954 1.108146 0.000000 19 H 4.194650 1.109575 1.773462 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.986758 1.365312 0.145751 2 6 0 -0.787948 0.688724 -0.142361 3 6 0 -0.793621 -0.711192 -0.258585 4 6 0 -2.004496 -1.410401 -0.085503 5 6 0 -3.187127 -0.730505 0.197907 6 6 0 -3.179632 0.664731 0.313268 7 1 0 -1.983796 2.450929 0.241514 8 1 0 -2.016180 -2.495780 -0.171396 9 1 0 -4.115653 -1.283201 0.331511 10 1 0 -4.101222 1.199232 0.535294 11 16 0 2.477193 -0.379873 -0.040127 12 8 0 2.203320 1.092129 -0.721450 13 8 0 2.556050 -0.286443 1.418747 14 6 0 0.321192 1.566607 -0.239305 15 1 0 0.617170 1.978949 0.750012 16 1 0 0.178240 2.401197 -0.958688 17 6 0 0.426832 -1.501994 -0.584979 18 1 0 0.412866 -2.482981 -0.069753 19 1 0 0.447876 -1.723554 -1.672005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1161892 0.6082166 0.5244907 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6045232143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.752619321995E-01 A.U. after 23 cycles NFock= 22 Conv=0.60D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.63D-04 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.11D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.92D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.22D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.18D-08 Max=3.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.13D-09 Max=9.17D-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 -- -1.13522 -1.11872 -1.03022 -0.99481 -0.98511 Alpha occ. eigenvalues -- -0.89804 -0.83856 -0.79311 -0.76509 -0.71766 Alpha occ. eigenvalues -- -0.63504 -0.59220 -0.58735 -0.58209 -0.55719 Alpha occ. eigenvalues -- -0.53407 -0.51962 -0.51767 -0.50876 -0.49112 Alpha occ. eigenvalues -- -0.47146 -0.46328 -0.45725 -0.43680 -0.40954 Alpha occ. eigenvalues -- -0.38267 -0.36795 -0.35495 -0.30440 Alpha virt. eigenvalues -- -0.05068 -0.01740 -0.00816 0.00621 0.03090 Alpha virt. eigenvalues -- 0.05211 0.08244 0.12191 0.14029 0.15829 Alpha virt. eigenvalues -- 0.16262 0.16752 0.16854 0.17161 0.17722 Alpha virt. eigenvalues -- 0.17863 0.19396 0.19926 0.19999 0.21133 Alpha virt. eigenvalues -- 0.21195 0.21677 0.21776 0.22086 0.22360 Alpha virt. eigenvalues -- 0.22492 0.24495 0.26086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214599 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798769 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244357 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075022 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.191042 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844973 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.845002 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.649538 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.645458 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.863206 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843944 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.603324 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840453 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839114 Mulliken charges: 1 1 C -0.101107 2 C -0.214599 3 C 0.201231 4 C -0.244357 5 C -0.075022 6 C -0.191042 7 H 0.141832 8 H 0.162148 9 H 0.144657 10 H 0.155027 11 S 1.154998 12 O -0.649538 13 O -0.645458 14 C 0.136794 15 H 0.156056 16 H 0.151270 17 C -0.603324 18 H 0.159547 19 H 0.160886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040725 2 C -0.214599 3 C 0.201231 4 C -0.082209 5 C 0.069635 6 C -0.036015 11 S 1.154998 12 O -0.649538 13 O -0.645458 14 C 0.444120 17 C -0.282891 APT charges: 1 1 C -0.101107 2 C -0.214599 3 C 0.201231 4 C -0.244357 5 C -0.075022 6 C -0.191042 7 H 0.141832 8 H 0.162148 9 H 0.144657 10 H 0.155027 11 S 1.154998 12 O -0.649538 13 O -0.645458 14 C 0.136794 15 H 0.156056 16 H 0.151270 17 C -0.603324 18 H 0.159547 19 H 0.160886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040725 2 C -0.214599 3 C 0.201231 4 C -0.082209 5 C 0.069635 6 C -0.036015 11 S 1.154998 12 O -0.649538 13 O -0.645458 14 C 0.444120 17 C -0.282891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9182 Y= 0.4074 Z= -1.9917 Tot= 3.5565 N-N= 3.316045232143D+02 E-N=-5.923011538851D+02 KE=-3.385749556641D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.071 9.045 106.405 0.878 3.333 50.491 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 -0.013453319 0.001111482 0.002048544 2 6 -0.011537616 -0.040982930 -0.007208242 3 6 0.027139727 -0.007425616 -0.002447163 4 6 -0.005613757 0.000410919 0.001621634 5 6 0.002455247 -0.002345520 -0.000581767 6 6 0.001569934 0.003101737 0.000397732 7 1 -0.001927845 0.000745661 0.000285105 8 1 0.000450217 -0.000201357 -0.000171327 9 1 -0.000451857 -0.000177974 -0.000021651 10 1 0.000116268 0.000221126 -0.000087025 11 16 -0.048075819 -0.001508864 -0.019208780 12 8 -0.089401455 -0.028217556 0.028760741 13 8 -0.006398791 -0.004749800 -0.014007354 14 6 0.082165305 0.049495759 -0.000466796 15 1 0.012240762 -0.003868086 -0.005040988 16 1 0.017278762 -0.009314266 -0.004529038 17 6 0.011874116 0.019287042 0.008010749 18 1 0.010859438 0.015186303 0.000139483 19 1 0.010710683 0.009231940 0.012506143 ------------------------------------------------------------------- Cartesian Forces: Max 0.089401455 RMS 0.021582046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088765316 RMS 0.014052779 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 --- -0.00351 -0.00034 0.00373 0.01114 0.01215 Eigenvalues --- 0.01658 0.01753 0.02019 0.02447 0.02621 Eigenvalues --- 0.02774 0.02906 0.03018 0.03230 0.03810 Eigenvalues --- 0.04336 0.05535 0.06097 0.06824 0.07594 Eigenvalues --- 0.08733 0.09131 0.10046 0.10910 0.11091 Eigenvalues --- 0.11308 0.11488 0.13842 0.15144 0.15592 Eigenvalues --- 0.16965 0.19401 0.24156 0.24213 0.24686 Eigenvalues --- 0.25268 0.25715 0.26384 0.26555 0.27661 Eigenvalues --- 0.28112 0.35870 0.45586 0.45918 0.50414 Eigenvalues --- 0.52682 0.53801 0.58481 0.696261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D16 D13 D45 D18 D17 1 0.31553 0.29934 -0.29783 0.29610 0.29339 D47 D15 D46 D14 D28 1 -0.28002 0.27991 -0.27859 0.27720 -0.17592 RFO step: Lambda0=1.044627491D-03 Lambda=-3.70800393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.07405615 RMS(Int)= 0.01564281 Iteration 2 RMS(Cart)= 0.01499510 RMS(Int)= 0.00342222 Iteration 3 RMS(Cart)= 0.00033313 RMS(Int)= 0.00340668 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00340668 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00340668 Iteration 1 RMS(Cart)= 0.00015079 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00002861 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65769 0.01354 0.00000 0.01372 0.01338 2.67107 R2 2.63332 -0.00272 0.00000 -0.00784 -0.00744 2.62588 R3 2.05949 0.00091 0.00000 0.00085 0.00085 2.06035 R4 2.65458 0.00192 0.00000 0.00527 0.00507 2.65965 R5 2.67933 0.04372 0.00000 0.05002 0.05079 2.73012 R6 2.66248 0.00346 0.00000 0.01329 0.01290 2.67538 R7 2.81652 -0.02218 0.00000 -0.05154 -0.05155 2.76497 R8 2.63290 -0.00163 0.00000 -0.00821 -0.00788 2.62501 R9 2.05760 0.00025 0.00000 0.00107 0.00107 2.05867 R10 2.64565 0.00186 0.00000 0.00535 0.00608 2.65173 R11 2.05753 0.00047 0.00000 0.00144 0.00144 2.05898 R12 2.05652 -0.00003 0.00000 -0.00046 -0.00046 2.05606 R13 3.10858 -0.03364 0.00000 -0.11792 -0.11698 2.99160 R14 2.76654 -0.01431 0.00000 -0.01253 -0.01253 2.75400 R15 4.53534 -0.06951 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.08877 0.00000 0.00000 0.00000 3.77945 R17 2.10124 -0.00345 0.00000 -0.02102 -0.02102 2.08021 R18 2.09963 -0.00696 0.00000 -0.02830 -0.02830 2.07133 R19 2.09409 -0.01309 0.00000 -0.03754 -0.03754 2.05655 R20 2.09679 -0.01320 0.00000 -0.03587 -0.03587 2.06093 A1 2.10883 -0.00049 0.00000 0.00166 0.00080 2.10963 A2 2.08852 0.00217 0.00000 0.00172 0.00214 2.09066 A3 2.08583 -0.00168 0.00000 -0.00338 -0.00298 2.08285 A4 2.08626 -0.00210 0.00000 0.00365 0.00400 2.09026 A5 1.96378 0.00688 0.00000 -0.00104 0.00161 1.96539 A6 2.23260 -0.00479 0.00000 -0.00290 -0.00597 2.22663 A7 2.08045 -0.00070 0.00000 -0.01352 -0.01269 2.06776 A8 2.14548 -0.00067 0.00000 0.01763 0.01320 2.15868 A9 2.05708 0.00136 0.00000 -0.00432 -0.00083 2.05625 A10 2.10868 0.00150 0.00000 0.00905 0.00810 2.11678 A11 2.08774 -0.00122 0.00000 -0.01057 -0.01010 2.07765 A12 2.08676 -0.00028 0.00000 0.00153 0.00200 2.08876 A13 2.09271 0.00117 0.00000 0.00110 0.00129 2.09400 A14 2.09569 -0.00048 0.00000 0.00156 0.00146 2.09715 A15 2.09479 -0.00069 0.00000 -0.00266 -0.00276 2.09203 A16 2.08945 0.00061 0.00000 -0.00190 -0.00163 2.08782 A17 2.09731 -0.00056 0.00000 0.00170 0.00157 2.09888 A18 2.09642 -0.00005 0.00000 0.00020 0.00006 2.09648 A19 1.94399 0.00097 0.00000 0.02276 0.01737 1.96136 A20 1.75394 0.00157 0.00000 -0.09545 -0.10487 1.64907 A21 1.87767 -0.00431 0.00000 -0.04061 -0.03937 1.83830 A22 1.84328 0.02019 0.00000 0.01587 -0.00217 1.84110 A23 2.22152 -0.01950 0.00000 -0.11727 -0.12067 2.10085 A24 1.95736 0.01251 0.00000 0.06192 0.05808 2.01544 A25 1.99184 0.01577 0.00000 0.05785 0.05001 2.04185 A26 1.62279 -0.00470 0.00000 -0.01006 -0.01039 1.61240 A27 1.71449 -0.00753 0.00000 -0.05308 -0.04925 1.66524 A28 1.90897 -0.00057 0.00000 0.05831 0.05187 1.96084 A29 1.98425 0.00159 0.00000 -0.02094 -0.02180 1.96245 A30 1.93645 0.00859 0.00000 0.06169 0.06238 1.99883 A31 1.91348 0.00559 0.00000 0.05521 0.05002 1.96351 A32 1.89559 -0.01078 0.00000 -0.06515 -0.06281 1.83278 A33 1.87503 -0.00962 0.00000 -0.07972 -0.08053 1.79451 A34 1.85351 0.00421 0.00000 0.04898 0.04281 1.89632 D1 -0.00330 0.00044 0.00000 0.01834 0.01991 0.01661 D2 -3.11232 0.00056 0.00000 0.02723 0.02957 -3.08275 D3 3.13606 0.00015 0.00000 0.01132 0.01173 -3.13540 D4 0.02704 0.00027 0.00000 0.02021 0.02139 0.04843 D5 0.00340 -0.00020 0.00000 -0.00983 -0.00994 -0.00654 D6 -3.14086 -0.00012 0.00000 -0.00753 -0.00808 3.13425 D7 -3.13596 0.00008 0.00000 -0.00282 -0.00181 -3.13776 D8 0.00297 0.00016 0.00000 -0.00052 0.00006 0.00303 D9 0.00164 -0.00036 0.00000 -0.01459 -0.01649 -0.01485 D10 3.12240 -0.00152 0.00000 -0.02606 -0.03053 3.09187 D11 3.10509 -0.00024 0.00000 -0.02493 -0.02755 3.07755 D12 -0.05733 -0.00141 0.00000 -0.03640 -0.04159 -0.09892 D13 -3.08245 0.00019 0.00000 0.13430 0.12598 -2.95647 D14 1.23969 0.00938 0.00000 0.17604 0.17717 1.41685 D15 -0.94341 -0.01307 0.00000 -0.00204 -0.00761 -0.95102 D16 0.09507 0.00023 0.00000 0.14395 0.13632 0.23138 D17 -1.86598 0.00942 0.00000 0.18568 0.18751 -1.67847 D18 2.23410 -0.01303 0.00000 0.00761 0.00273 2.23683 D19 -0.00014 0.00004 0.00000 0.00263 0.00366 0.00352 D20 -3.13867 -0.00027 0.00000 0.00007 -0.00002 -3.13869 D21 -3.12195 0.00116 0.00000 0.01325 0.01669 -3.10526 D22 0.02270 0.00085 0.00000 0.01069 0.01301 0.03571 D23 0.40463 0.00111 0.00000 0.02220 0.01971 0.42434 D24 2.54720 -0.00532 0.00000 -0.03171 -0.03259 2.51462 D25 -1.69422 0.00836 0.00000 0.09877 0.10230 -1.59191 D26 -2.75753 -0.00006 0.00000 0.01077 0.00562 -2.75191 D27 -0.61496 -0.00650 0.00000 -0.04315 -0.04668 -0.66163 D28 1.42681 0.00719 0.00000 0.08733 0.08821 1.51502 D29 0.00024 0.00020 0.00000 0.00592 0.00625 0.00648 D30 -3.13924 -0.00009 0.00000 0.00198 0.00157 -3.13767 D31 3.13877 0.00051 0.00000 0.00845 0.00993 -3.13448 D32 -0.00070 0.00021 0.00000 0.00451 0.00525 0.00455 D33 -0.00186 -0.00012 0.00000 -0.00235 -0.00313 -0.00498 D34 -3.14078 -0.00020 0.00000 -0.00465 -0.00499 3.13741 D35 3.13762 0.00017 0.00000 0.00159 0.00154 3.13916 D36 -0.00131 0.00009 0.00000 -0.00071 -0.00032 -0.00163 D37 -1.22639 0.01565 0.00000 0.31055 0.31274 -0.91365 D38 0.75860 0.01191 0.00000 0.22429 0.22324 0.98185 D39 -0.85101 0.00235 0.00000 -0.13919 -0.13348 -0.98448 D40 -3.01587 -0.00177 0.00000 -0.15528 -0.15287 3.11445 D41 1.26940 0.00362 0.00000 -0.13908 -0.13789 1.13151 D42 1.18394 0.00255 0.00000 -0.17144 -0.16698 1.01696 D43 -0.98092 -0.00157 0.00000 -0.18752 -0.18637 -1.16729 D44 -2.97884 0.00382 0.00000 -0.17133 -0.17139 3.13296 D45 -0.63886 -0.00026 0.00000 -0.29061 -0.28855 -0.92741 D46 1.47189 0.00233 0.00000 -0.27633 -0.27770 1.19419 D47 -2.89018 0.00012 0.00000 -0.22456 -0.23151 -3.12169 Item Value Threshold Converged? Maximum Force 0.043889 0.000450 NO RMS Force 0.008418 0.000300 NO Maximum Displacement 0.405312 0.001800 NO RMS Displacement 0.084366 0.001200 NO Predicted change in Energy=-2.052327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163595 1.164891 0.080701 2 6 0 -0.897268 0.586554 -0.163923 3 6 0 -0.783454 -0.808177 -0.314320 4 6 0 -1.952834 -1.597450 -0.196212 5 6 0 -3.190314 -1.019809 0.057884 6 6 0 -3.299337 0.372467 0.194830 7 1 0 -2.253061 2.245839 0.191497 8 1 0 -1.874892 -2.678268 -0.308259 9 1 0 -4.077943 -1.645090 0.148903 10 1 0 -4.268085 0.827685 0.389999 11 16 0 2.396711 -0.220577 0.036346 12 8 0 1.996652 1.059799 -0.804340 13 8 0 2.244112 -0.012494 1.470675 14 6 0 0.167137 1.563370 -0.172445 15 1 0 0.541904 1.863941 0.817994 16 1 0 0.054254 2.416162 -0.851737 17 6 0 0.472000 -1.490677 -0.628736 18 1 0 0.592851 -2.458859 -0.146681 19 1 0 0.622563 -1.614120 -1.701811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413470 0.000000 3 C 2.440047 1.407426 0.000000 4 C 2.784175 2.425929 1.415750 0.000000 5 C 2.414040 2.808497 2.444647 1.389097 0.000000 6 C 1.389558 2.438128 2.825389 2.417966 1.403236 7 H 1.090288 2.172033 3.426750 3.874445 3.400111 8 H 3.873566 3.411106 2.165297 1.089402 2.148228 9 H 3.400791 3.898049 3.430547 2.153477 1.089563 10 H 2.153661 3.424526 3.913408 3.403721 2.164515 11 S 4.766328 3.397332 3.252951 4.568194 5.643942 12 O 4.254644 3.001478 3.385033 4.798878 5.654451 13 O 4.769292 3.591524 3.603537 4.785912 5.704704 14 C 2.378062 1.444715 2.558904 3.805998 4.242445 15 H 2.889982 2.160347 3.190443 4.385608 4.777367 16 H 2.711821 2.173925 3.374454 4.535107 4.812538 17 C 3.808110 2.530975 1.463157 2.465420 3.755756 18 H 4.558647 3.390471 2.155706 2.687934 4.052783 19 H 4.320061 3.085118 2.133438 2.983248 4.241198 6 7 8 9 10 6 C 0.000000 7 H 2.145746 0.000000 8 H 3.404281 4.963829 0.000000 9 H 2.163070 4.297830 2.475861 0.000000 10 H 1.088020 2.472021 4.301935 2.491766 0.000000 11 S 5.729030 5.265706 4.940201 6.630464 6.755992 12 O 5.433071 4.523102 5.404451 6.717574 6.381791 13 O 5.701386 5.192392 5.218923 6.661895 6.654508 14 C 3.683691 2.540783 4.709546 5.330871 4.530869 15 H 4.167489 2.889667 5.266974 5.839861 4.938928 16 H 4.064303 2.537923 5.474504 5.879635 4.769464 17 C 4.286321 4.696839 2.649713 4.618500 5.374107 18 H 4.825159 5.508881 2.482741 4.750359 5.892207 19 H 4.788013 5.172342 3.051504 5.051817 5.852907 11 12 13 14 15 11 S 0.000000 12 O 1.583086 0.000000 13 O 1.457355 2.527200 0.000000 14 C 2.863051 2.000000 3.081723 0.000000 15 H 2.897671 2.322693 2.616201 1.100802 0.000000 16 H 3.637058 2.369574 4.010916 1.096100 1.825035 17 C 2.400000 2.976630 3.119765 3.102957 3.653953 18 H 2.880506 3.845013 3.365591 4.044777 4.429423 19 H 2.847938 3.137422 3.906315 3.555674 4.295676 16 17 18 19 16 H 0.000000 17 C 3.935433 0.000000 18 H 4.955100 1.088282 0.000000 19 H 4.157977 1.090595 1.769998 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.961820 1.374993 0.091871 2 6 0 -0.752823 0.683925 -0.150307 3 6 0 -0.756113 -0.720903 -0.235727 4 6 0 -1.982430 -1.405171 -0.056084 5 6 0 -3.162511 -0.716726 0.195000 6 6 0 -3.154972 0.684641 0.267009 7 1 0 -1.960663 2.463603 0.152343 8 1 0 -1.995090 -2.492763 -0.117577 9 1 0 -4.095449 -1.262123 0.333986 10 1 0 -4.078632 1.226414 0.459682 11 16 0 2.468759 -0.380831 0.021649 12 8 0 2.153619 0.887790 -0.871351 13 8 0 2.368224 -0.094765 1.447112 14 6 0 0.386746 1.568594 -0.227404 15 1 0 0.808462 1.882888 0.739622 16 1 0 0.326989 2.395422 -0.944494 17 6 0 0.431920 -1.518006 -0.542371 18 1 0 0.485498 -2.469493 -0.016861 19 1 0 0.546015 -1.702924 -1.611102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1495730 0.6253867 0.5433369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0141775184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 0.025844 0.004837 0.001746 Ang= 3.02 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) = 0.551148673117E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 -0.004878897 0.000073017 0.000885730 2 6 -0.002852018 -0.016121734 -0.005476774 3 6 0.011236888 -0.000463514 0.000008044 4 6 -0.003080810 0.000364430 0.001077086 5 6 0.001246210 -0.001104541 -0.000340561 6 6 0.000668483 0.001412216 0.000218398 7 1 -0.000677481 0.000195588 -0.000041000 8 1 0.000393628 -0.000035714 -0.000051298 9 1 -0.000197576 0.000037031 0.000047730 10 1 0.000042030 -0.000018822 -0.000133010 11 16 -0.047719848 -0.023616289 -0.021087091 12 8 -0.076688385 0.006030441 0.028969874 13 8 -0.002468787 -0.003784677 -0.003645575 14 6 0.064772991 0.011627047 -0.011023682 15 1 0.006375991 -0.003543126 -0.002304524 16 1 0.009203079 -0.006025234 -0.005394741 17 6 0.032437022 0.022705295 0.011470581 18 1 0.005580264 0.006805434 0.002060709 19 1 0.006607217 0.005463150 0.004760103 ------------------------------------------------------------------- Cartesian Forces: Max 0.076688385 RMS 0.017307340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077019591 RMS 0.010785997 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 --- -0.00374 0.00035 0.00396 0.01114 0.01215 Eigenvalues --- 0.01657 0.01754 0.02025 0.02447 0.02620 Eigenvalues --- 0.02772 0.02885 0.03018 0.03219 0.03795 Eigenvalues --- 0.04351 0.05496 0.06065 0.06831 0.07524 Eigenvalues --- 0.08639 0.09088 0.09880 0.10909 0.11066 Eigenvalues --- 0.11222 0.11483 0.13807 0.15145 0.15590 Eigenvalues --- 0.16975 0.19496 0.24155 0.24208 0.24664 Eigenvalues --- 0.25263 0.25727 0.26383 0.26554 0.27661 Eigenvalues --- 0.28112 0.35860 0.45564 0.45918 0.50370 Eigenvalues --- 0.52680 0.53798 0.58440 0.696111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D16 D17 D18 D13 D45 1 0.31728 0.30893 0.30075 0.29470 -0.28805 D14 D47 D15 D46 D26 1 0.28636 -0.27924 0.27818 -0.27628 -0.17712 RFO step: Lambda0=3.414654503D-04 Lambda=-1.25099436D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05464367 RMS(Int)= 0.00388931 Iteration 2 RMS(Cart)= 0.00366236 RMS(Int)= 0.00216003 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00216002 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00216002 Iteration 1 RMS(Cart)= 0.00013213 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00003031 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00003047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67107 0.00464 0.00000 0.01041 0.01033 2.68140 R2 2.62588 -0.00108 0.00000 -0.00700 -0.00680 2.61908 R3 2.06035 0.00025 0.00000 0.00076 0.00076 2.06110 R4 2.65965 -0.00042 0.00000 0.00033 -0.00057 2.65908 R5 2.73012 0.01527 0.00000 0.02575 0.02617 2.75629 R6 2.67538 0.00155 0.00000 0.01229 0.01209 2.68747 R7 2.76497 -0.00819 0.00000 -0.02799 -0.02905 2.73591 R8 2.62501 -0.00088 0.00000 -0.00801 -0.00794 2.61708 R9 2.05867 0.00007 0.00000 0.00143 0.00143 2.06010 R10 2.65173 0.00085 0.00000 0.00506 0.00534 2.65707 R11 2.05898 0.00014 0.00000 0.00076 0.00076 2.05974 R12 2.05606 -0.00007 0.00000 -0.00058 -0.00058 2.05548 R13 2.99160 -0.00928 0.00000 -0.06100 -0.05958 2.93202 R14 2.75400 -0.00387 0.00000 -0.00416 -0.00416 2.74984 R15 4.53534 -0.06559 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.07702 0.00000 0.00000 0.00000 3.77945 R17 2.08021 -0.00087 0.00000 -0.01729 -0.01729 2.06293 R18 2.07133 -0.00229 0.00000 -0.01756 -0.01756 2.05377 R19 2.05655 -0.00452 0.00000 -0.02318 -0.02318 2.03338 R20 2.06093 -0.00439 0.00000 -0.02262 -0.02262 2.03830 A1 2.10963 -0.00031 0.00000 0.00472 0.00441 2.11405 A2 2.09066 0.00082 0.00000 -0.00234 -0.00219 2.08846 A3 2.08285 -0.00051 0.00000 -0.00241 -0.00227 2.08058 A4 2.09026 -0.00056 0.00000 0.00095 0.00085 2.09111 A5 1.96539 0.00368 0.00000 -0.01107 -0.01038 1.95501 A6 2.22663 -0.00311 0.00000 0.00971 0.00907 2.23570 A7 2.06776 -0.00003 0.00000 -0.01110 -0.01037 2.05739 A8 2.15868 -0.00248 0.00000 0.02912 0.02644 2.18512 A9 2.05625 0.00248 0.00000 -0.01843 -0.01660 2.03965 A10 2.11678 0.00030 0.00000 0.00943 0.00889 2.12567 A11 2.07765 -0.00055 0.00000 -0.01200 -0.01173 2.06591 A12 2.08876 0.00025 0.00000 0.00257 0.00283 2.09159 A13 2.09400 0.00038 0.00000 -0.00099 -0.00105 2.09295 A14 2.09715 -0.00004 0.00000 0.00355 0.00357 2.10072 A15 2.09203 -0.00034 0.00000 -0.00257 -0.00254 2.08949 A16 2.08782 0.00022 0.00000 -0.00329 -0.00321 2.08461 A17 2.09888 -0.00011 0.00000 0.00392 0.00387 2.10275 A18 2.09648 -0.00011 0.00000 -0.00062 -0.00066 2.09582 A19 1.96136 -0.00099 0.00000 0.02872 0.02561 1.98697 A20 1.64907 0.00195 0.00000 -0.04756 -0.04729 1.60178 A21 1.83830 -0.00004 0.00000 -0.05024 -0.04946 1.78885 A22 1.84110 0.01058 0.00000 0.05746 0.05431 1.89541 A23 2.10085 -0.00847 0.00000 -0.09778 -0.09716 2.00369 A24 2.01544 0.00429 0.00000 0.04349 0.03807 2.05351 A25 2.04185 0.00674 0.00000 0.02599 0.01470 2.05655 A26 1.61240 -0.00184 0.00000 -0.01516 -0.01583 1.59657 A27 1.66524 -0.00549 0.00000 -0.08297 -0.08416 1.58107 A28 1.96084 0.00048 0.00000 0.09039 0.08359 2.04443 A29 1.96245 -0.00088 0.00000 0.00662 0.00613 1.96858 A30 1.99883 0.00606 0.00000 0.04897 0.04758 2.04641 A31 1.96351 0.00218 0.00000 0.04527 0.04139 2.00490 A32 1.83278 -0.00642 0.00000 -0.08099 -0.07959 1.75319 A33 1.79451 -0.00439 0.00000 -0.10720 -0.10728 1.68723 A34 1.89632 0.00189 0.00000 0.06521 0.05696 1.95328 D1 0.01661 -0.00006 0.00000 0.01817 0.01891 0.03552 D2 -3.08275 -0.00027 0.00000 0.02739 0.02823 -3.05452 D3 -3.13540 0.00007 0.00000 0.01413 0.01440 -3.12100 D4 0.04843 -0.00013 0.00000 0.02334 0.02371 0.07214 D5 -0.00654 -0.00014 0.00000 -0.00533 -0.00539 -0.01192 D6 3.13425 0.00008 0.00000 -0.00389 -0.00412 3.13013 D7 -3.13776 -0.00029 0.00000 -0.00130 -0.00089 -3.13865 D8 0.00303 -0.00006 0.00000 0.00014 0.00037 0.00340 D9 -0.01485 0.00033 0.00000 -0.01871 -0.01952 -0.03437 D10 3.09187 -0.00055 0.00000 -0.03311 -0.03513 3.05674 D11 3.07755 0.00077 0.00000 -0.03004 -0.03106 3.04648 D12 -0.09892 -0.00011 0.00000 -0.04444 -0.04667 -0.14559 D13 -2.95647 0.00113 0.00000 0.10043 0.09606 -2.86042 D14 1.41685 0.00629 0.00000 0.15633 0.15733 1.57418 D15 -0.95102 -0.00782 0.00000 -0.07658 -0.07890 -1.02993 D16 0.23138 0.00081 0.00000 0.11085 0.10663 0.33802 D17 -1.67847 0.00596 0.00000 0.16674 0.16791 -1.51057 D18 2.23683 -0.00814 0.00000 -0.06616 -0.06833 2.16851 D19 0.00352 -0.00040 0.00000 0.00726 0.00774 0.01126 D20 -3.13869 -0.00034 0.00000 0.00324 0.00327 -3.13542 D21 -3.10526 0.00053 0.00000 0.01985 0.02116 -3.08410 D22 0.03571 0.00058 0.00000 0.01583 0.01670 0.05241 D23 0.42434 0.00215 0.00000 -0.04342 -0.04448 0.37986 D24 2.51462 -0.00255 0.00000 -0.10948 -0.11090 2.40372 D25 -1.59191 0.00685 0.00000 0.05821 0.06077 -1.53115 D26 -2.75191 0.00123 0.00000 -0.05761 -0.05984 -2.81175 D27 -0.66163 -0.00347 0.00000 -0.12366 -0.12626 -0.78789 D28 1.51502 0.00593 0.00000 0.04403 0.04541 1.56043 D29 0.00648 0.00021 0.00000 0.00540 0.00552 0.01200 D30 -3.13767 0.00010 0.00000 0.00113 0.00094 -3.13673 D31 -3.13448 0.00016 0.00000 0.00945 0.01005 -3.12443 D32 0.00455 0.00005 0.00000 0.00518 0.00547 0.01002 D33 -0.00498 0.00007 0.00000 -0.00640 -0.00673 -0.01171 D34 3.13741 -0.00015 0.00000 -0.00784 -0.00799 3.12942 D35 3.13916 0.00018 0.00000 -0.00214 -0.00218 3.13698 D36 -0.00163 -0.00005 0.00000 -0.00359 -0.00345 -0.00508 D37 -0.91365 0.01085 0.00000 0.13264 0.13374 -0.77991 D38 0.98185 0.01149 0.00000 0.06163 0.06206 1.04391 D39 -0.98448 0.00368 0.00000 0.05727 0.05876 -0.92572 D40 3.11445 0.00113 0.00000 0.04835 0.05037 -3.11836 D41 1.13151 0.00312 0.00000 0.04839 0.04697 1.17848 D42 1.01696 0.00329 0.00000 0.06096 0.06281 1.07977 D43 -1.16729 0.00074 0.00000 0.05203 0.05441 -1.11287 D44 3.13296 0.00273 0.00000 0.05208 0.05102 -3.09921 D45 -0.92741 0.00098 0.00000 -0.13298 -0.13127 -1.05868 D46 1.19419 0.00147 0.00000 -0.13031 -0.13119 1.06300 D47 -3.12169 0.00126 0.00000 -0.04804 -0.05358 3.10792 Item Value Threshold Converged? Maximum Force 0.016091 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.183301 0.001800 NO RMS Displacement 0.054899 0.001200 NO Predicted change in Energy=-7.357059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190135 1.168440 0.068148 2 6 0 -0.908185 0.596689 -0.139425 3 6 0 -0.779708 -0.796335 -0.291003 4 6 0 -1.956380 -1.588072 -0.185671 5 6 0 -3.198835 -1.021425 0.044889 6 6 0 -3.321489 0.373964 0.166776 7 1 0 -2.289228 2.250198 0.166035 8 1 0 -1.865110 -2.668789 -0.295964 9 1 0 -4.084964 -1.650882 0.126024 10 1 0 -4.297671 0.822694 0.336569 11 16 0 2.406956 -0.216506 -0.052146 12 8 0 1.899653 1.004804 -0.863550 13 8 0 2.282033 -0.058289 1.388976 14 6 0 0.150855 1.598669 -0.096066 15 1 0 0.613331 1.805651 0.870879 16 1 0 0.103648 2.418017 -0.808523 17 6 0 0.450550 -1.491551 -0.605987 18 1 0 0.652935 -2.402309 -0.069915 19 1 0 0.659143 -1.589779 -1.659681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418936 0.000000 3 C 2.445125 1.407124 0.000000 4 C 2.778025 2.423640 1.422146 0.000000 5 C 2.411125 2.810576 2.452685 1.384898 0.000000 6 C 1.385959 2.442826 2.835456 2.416056 1.406062 7 H 1.090688 2.175931 3.430583 3.868695 3.397878 8 H 3.868145 3.406399 2.164303 1.090158 2.146814 9 H 3.397397 3.900508 3.439314 2.152201 1.089965 10 H 2.152510 3.430199 3.923158 3.400907 2.166400 11 S 4.802685 3.414537 3.247780 4.575775 5.664115 12 O 4.197762 2.928288 3.278855 4.695905 5.561065 13 O 4.821798 3.597569 3.569496 4.773248 5.724869 14 C 2.385854 1.458565 2.576819 3.821490 4.255019 15 H 2.984934 2.190277 3.171886 4.386008 4.817388 16 H 2.755256 2.188318 3.373456 4.547572 4.844014 17 C 3.808310 2.534677 1.447782 2.445260 3.736666 18 H 4.566438 3.381703 2.163445 2.735856 4.093428 19 H 4.325685 3.090039 2.138486 3.002277 4.255887 6 7 8 9 10 6 C 0.000000 7 H 2.141452 0.000000 8 H 3.404925 4.958805 0.000000 9 H 2.164384 4.294729 2.478298 0.000000 10 H 1.087713 2.469959 4.302081 2.491616 0.000000 11 S 5.762955 5.309084 4.931905 6.650880 6.795812 12 O 5.359091 4.489741 5.290641 6.621750 6.315084 13 O 5.751528 5.265085 5.181943 6.683566 6.721325 14 C 3.691363 2.539132 4.723905 5.343321 4.536375 15 H 4.245974 3.019813 5.246409 5.880171 5.036828 16 H 4.106206 2.589166 5.478533 5.913864 4.819534 17 C 4.278503 4.701392 2.616159 4.596968 5.365608 18 H 4.853839 5.509792 2.542177 4.801117 5.922362 19 H 4.799756 5.174123 3.065263 5.069421 5.863023 11 12 13 14 15 11 S 0.000000 12 O 1.551557 0.000000 13 O 1.455154 2.519972 0.000000 14 C 2.895993 2.000000 3.081035 0.000000 15 H 2.856254 2.303090 2.554851 1.091653 0.000000 16 H 3.580229 2.286008 3.963137 1.086809 1.858806 17 C 2.400000 2.897935 3.064057 3.146314 3.616513 18 H 2.802612 3.713837 3.205738 4.032442 4.312028 19 H 2.743154 2.984050 3.778035 3.587402 4.234947 16 17 18 19 16 H 0.000000 17 C 3.930150 0.000000 18 H 4.907423 1.076017 0.000000 19 H 4.134667 1.078624 1.785385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.994592 1.361727 0.081902 2 6 0 -0.759159 0.691469 -0.112625 3 6 0 -0.731407 -0.712578 -0.201399 4 6 0 -1.959466 -1.413062 -0.047477 5 6 0 -3.155552 -0.749663 0.169831 6 6 0 -3.177736 0.654987 0.228778 7 1 0 -2.015741 2.451102 0.131032 8 1 0 -1.946218 -2.501404 -0.108966 9 1 0 -4.082699 -1.310200 0.289082 10 1 0 -4.117394 1.179209 0.388010 11 16 0 2.491208 -0.350700 -0.022863 12 8 0 2.060282 0.865784 -0.884141 13 8 0 2.397545 -0.119205 1.410703 14 6 0 0.368451 1.616518 -0.126444 15 1 0 0.857602 1.833453 0.825069 16 1 0 0.369418 2.404202 -0.875249 17 6 0 0.442281 -1.507026 -0.497004 18 1 0 0.587219 -2.404782 0.078182 19 1 0 0.628947 -1.667235 -1.547204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1841853 0.6268271 0.5428198 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7208691022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003317 -0.001745 -0.004594 Ang= -0.68 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) = 0.477983648021E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286629 -0.000151659 0.000510592 2 6 -0.000340885 -0.001785462 -0.001069479 3 6 0.000838549 0.001154832 0.000716583 4 6 -0.001108517 -0.000153675 0.000378066 5 6 0.000155616 -0.000219927 -0.000177484 6 6 0.000169916 0.000389280 0.000058499 7 1 -0.000132987 -0.000029756 -0.000138183 8 1 0.000137747 0.000011150 0.000099380 9 1 0.000005695 0.000061964 0.000091262 10 1 0.000022443 -0.000048733 -0.000128016 11 16 -0.048831499 -0.032650173 -0.012991015 12 8 -0.064859947 0.021855713 0.026261912 13 8 0.000216471 -0.001456124 -0.000194750 14 6 0.057806221 -0.015878829 -0.024045322 15 1 0.002305851 -0.000514125 -0.000014731 16 1 0.003540469 -0.000062330 -0.002172825 17 6 0.048123827 0.027511726 0.011684558 18 1 0.001091200 0.000754681 0.001544047 19 1 0.002146459 0.001211447 -0.000413093 ------------------------------------------------------------------- Cartesian Forces: Max 0.064859947 RMS 0.016973066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069287319 RMS 0.009321702 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 --- -0.00391 0.00028 0.00397 0.01114 0.01215 Eigenvalues --- 0.01655 0.01753 0.02028 0.02444 0.02619 Eigenvalues --- 0.02773 0.02913 0.03019 0.03171 0.03824 Eigenvalues --- 0.04294 0.05412 0.06010 0.06812 0.07332 Eigenvalues --- 0.08368 0.09006 0.09604 0.10890 0.10937 Eigenvalues --- 0.11144 0.11476 0.13743 0.15144 0.15584 Eigenvalues --- 0.16986 0.19564 0.24154 0.24198 0.24648 Eigenvalues --- 0.25260 0.25755 0.26383 0.26555 0.27660 Eigenvalues --- 0.28112 0.35850 0.45533 0.45911 0.50317 Eigenvalues --- 0.52674 0.53794 0.58354 0.695831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D16 D18 D14 D13 1 0.31536 0.30437 0.29898 0.28925 0.27825 D15 D47 D45 D46 D26 1 0.27286 -0.26539 -0.24370 -0.24142 -0.18665 RFO step: Lambda0=3.309320382D-06 Lambda=-1.36160529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04618286 RMS(Int)= 0.00235788 Iteration 2 RMS(Cart)= 0.00225695 RMS(Int)= 0.00048517 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00048516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048516 Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68140 0.00098 0.00000 0.00429 0.00424 2.68564 R2 2.61908 -0.00010 0.00000 -0.00304 -0.00300 2.61608 R3 2.06110 -0.00003 0.00000 0.00011 0.00011 2.06121 R4 2.65908 -0.00054 0.00000 0.00060 0.00086 2.65994 R5 2.75629 0.00210 0.00000 0.00264 0.00281 2.75909 R6 2.68747 0.00062 0.00000 0.00527 0.00524 2.69270 R7 2.73591 0.00042 0.00000 0.00117 0.00150 2.73741 R8 2.61708 0.00003 0.00000 -0.00322 -0.00317 2.61391 R9 2.06010 -0.00001 0.00000 0.00071 0.00071 2.06081 R10 2.65707 0.00050 0.00000 0.00123 0.00132 2.65839 R11 2.05974 -0.00003 0.00000 -0.00008 -0.00008 2.05965 R12 2.05548 -0.00006 0.00000 -0.00021 -0.00021 2.05527 R13 2.93202 0.00242 0.00000 -0.01007 -0.01010 2.92192 R14 2.74984 -0.00037 0.00000 -0.00469 -0.00469 2.74515 R15 4.53534 -0.06038 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06929 0.00000 0.00000 0.00000 3.77945 R17 2.06293 0.00087 0.00000 -0.00198 -0.00198 2.06095 R18 2.05377 0.00122 0.00000 0.00082 0.00082 2.05459 R19 2.03338 0.00034 0.00000 -0.00103 -0.00103 2.03235 R20 2.03830 0.00071 0.00000 -0.00282 -0.00282 2.03548 A1 2.11405 -0.00037 0.00000 0.00371 0.00359 2.11763 A2 2.08846 0.00031 0.00000 -0.00262 -0.00257 2.08590 A3 2.08058 0.00007 0.00000 -0.00101 -0.00096 2.07962 A4 2.09111 0.00010 0.00000 -0.00146 -0.00138 2.08973 A5 1.95501 0.00313 0.00000 -0.01017 -0.00976 1.94525 A6 2.23570 -0.00321 0.00000 0.01146 0.01095 2.24666 A7 2.05739 0.00036 0.00000 -0.00441 -0.00445 2.05294 A8 2.18512 -0.00340 0.00000 0.01998 0.01976 2.20488 A9 2.03965 0.00302 0.00000 -0.01546 -0.01520 2.02444 A10 2.12567 -0.00043 0.00000 0.00478 0.00470 2.13037 A11 2.06591 0.00009 0.00000 -0.00490 -0.00486 2.06105 A12 2.09159 0.00034 0.00000 0.00012 0.00016 2.09175 A13 2.09295 0.00017 0.00000 -0.00128 -0.00123 2.09172 A14 2.10072 -0.00002 0.00000 0.00187 0.00185 2.10257 A15 2.08949 -0.00015 0.00000 -0.00059 -0.00061 2.08888 A16 2.08461 0.00019 0.00000 -0.00156 -0.00153 2.08308 A17 2.10275 -0.00006 0.00000 0.00200 0.00198 2.10473 A18 2.09582 -0.00013 0.00000 -0.00043 -0.00045 2.09537 A19 1.98697 -0.00171 0.00000 0.03614 0.03694 2.02391 A20 1.60178 0.00419 0.00000 0.02387 0.02157 1.62335 A21 1.78885 0.00280 0.00000 -0.01294 -0.01389 1.77495 A22 1.89541 0.00400 0.00000 0.07131 0.07034 1.96575 A23 2.00369 -0.00121 0.00000 -0.00984 -0.01115 1.99254 A24 2.05351 0.00005 0.00000 0.00518 0.00460 2.05811 A25 2.05655 0.00291 0.00000 0.01170 0.01082 2.06738 A26 1.59657 -0.00004 0.00000 -0.01330 -0.01276 1.58380 A27 1.58107 -0.00326 0.00000 -0.04735 -0.04677 1.53431 A28 2.04443 -0.00073 0.00000 0.02196 0.02080 2.06522 A29 1.96858 -0.00257 0.00000 0.00608 0.00506 1.97364 A30 2.04641 0.00263 0.00000 0.00064 0.00019 2.04660 A31 2.00490 -0.00024 0.00000 0.01694 0.01705 2.02195 A32 1.75319 -0.00175 0.00000 -0.03354 -0.03288 1.72031 A33 1.68723 0.00085 0.00000 -0.03396 -0.03387 1.65336 A34 1.95328 0.00024 0.00000 0.02937 0.02832 1.98161 D1 0.03552 -0.00050 0.00000 0.00207 0.00215 0.03767 D2 -3.05452 -0.00078 0.00000 0.00508 0.00525 -3.04927 D3 -3.12100 -0.00005 0.00000 0.00785 0.00787 -3.11313 D4 0.07214 -0.00034 0.00000 0.01086 0.01097 0.08311 D5 -0.01192 -0.00002 0.00000 0.00725 0.00727 -0.00465 D6 3.13013 0.00024 0.00000 0.00748 0.00746 3.13759 D7 -3.13865 -0.00046 0.00000 0.00150 0.00159 -3.13706 D8 0.00340 -0.00021 0.00000 0.00174 0.00177 0.00518 D9 -0.03437 0.00077 0.00000 -0.01077 -0.01088 -0.04525 D10 3.05674 0.00061 0.00000 -0.00861 -0.00860 3.04814 D11 3.04648 0.00134 0.00000 -0.01512 -0.01535 3.03113 D12 -0.14559 0.00118 0.00000 -0.01296 -0.01307 -0.15866 D13 -2.86042 0.00167 0.00000 -0.02517 -0.02533 -2.88575 D14 1.57418 0.00251 0.00000 -0.00458 -0.00425 1.56993 D15 -1.02993 -0.00153 0.00000 -0.08555 -0.08608 -1.11601 D16 0.33802 0.00121 0.00000 -0.02129 -0.02134 0.31668 D17 -1.51057 0.00204 0.00000 -0.00069 -0.00026 -1.51082 D18 2.16851 -0.00200 0.00000 -0.08166 -0.08208 2.08642 D19 0.01126 -0.00059 0.00000 0.01091 0.01102 0.02228 D20 -3.13542 -0.00025 0.00000 0.00980 0.00986 -3.12557 D21 -3.08410 -0.00025 0.00000 0.00792 0.00798 -3.07612 D22 0.05241 0.00008 0.00000 0.00681 0.00682 0.05922 D23 0.37986 0.00240 0.00000 -0.01246 -0.01298 0.36688 D24 2.40372 -0.00005 0.00000 -0.05203 -0.05263 2.35109 D25 -1.53115 0.00312 0.00000 0.01609 0.01617 -1.51498 D26 -2.81175 0.00217 0.00000 -0.01005 -0.01048 -2.82222 D27 -0.78789 -0.00028 0.00000 -0.04962 -0.05012 -0.83801 D28 1.56043 0.00288 0.00000 0.01850 0.01867 1.57910 D29 0.01200 0.00009 0.00000 -0.00184 -0.00187 0.01014 D30 -3.13673 0.00022 0.00000 -0.00095 -0.00099 -3.13772 D31 -3.12443 -0.00025 0.00000 -0.00070 -0.00067 -3.12510 D32 0.01002 -0.00012 0.00000 0.00019 0.00021 0.01023 D33 -0.01171 0.00022 0.00000 -0.00733 -0.00738 -0.01909 D34 3.12942 -0.00003 0.00000 -0.00757 -0.00757 3.12186 D35 3.13698 0.00010 0.00000 -0.00823 -0.00826 3.12872 D36 -0.00508 -0.00016 0.00000 -0.00846 -0.00844 -0.01352 D37 -0.77991 0.00425 0.00000 -0.07009 -0.07108 -0.85098 D38 1.04391 0.00904 0.00000 -0.06799 -0.06995 0.97395 D39 -0.92572 0.00272 0.00000 0.08665 0.08636 -0.83936 D40 -3.11836 0.00204 0.00000 0.10444 0.10448 -3.01389 D41 1.17848 0.00194 0.00000 0.08956 0.08910 1.26758 D42 1.07977 0.00242 0.00000 0.12841 0.12804 1.20781 D43 -1.11287 0.00174 0.00000 0.14619 0.14615 -0.96672 D44 -3.09921 0.00164 0.00000 0.13132 0.13078 -2.96843 D45 -1.05868 0.00199 0.00000 0.08142 0.08167 -0.97700 D46 1.06300 0.00165 0.00000 0.07684 0.07659 1.13959 D47 3.10792 0.00081 0.00000 0.09686 0.09676 -3.07851 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.294383 0.001800 NO RMS Displacement 0.046275 0.001200 NO Predicted change in Energy=-7.468979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209949 1.172532 0.059852 2 6 0 -0.919569 0.611415 -0.139705 3 6 0 -0.779417 -0.781144 -0.289448 4 6 0 -1.954259 -1.579422 -0.175935 5 6 0 -3.201122 -1.023383 0.046451 6 6 0 -3.335868 0.372696 0.154982 7 1 0 -2.317593 2.254308 0.148733 8 1 0 -1.852031 -2.660580 -0.275472 9 1 0 -4.082310 -1.659003 0.132598 10 1 0 -4.317207 0.814700 0.311465 11 16 0 2.421543 -0.232275 -0.097452 12 8 0 1.891679 1.038870 -0.800451 13 8 0 2.394103 -0.214070 1.354847 14 6 0 0.121650 1.633417 -0.083854 15 1 0 0.571387 1.851818 0.885403 16 1 0 0.122326 2.414084 -0.840592 17 6 0 0.442712 -1.491583 -0.605755 18 1 0 0.662370 -2.373893 -0.031368 19 1 0 0.668954 -1.593299 -1.653933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421181 0.000000 3 C 2.446484 1.407582 0.000000 4 C 2.773847 2.423152 1.424917 0.000000 5 C 2.409283 2.812952 2.456861 1.383221 0.000000 6 C 1.384371 2.445880 2.839773 2.414355 1.406759 7 H 1.090746 2.176411 3.431029 3.864571 3.396225 8 H 3.864363 3.404978 2.164019 1.090533 2.145716 9 H 3.395382 3.902804 3.443525 2.151773 1.089921 10 H 2.152182 3.433485 3.927311 3.398956 2.166663 11 S 4.842411 3.446249 3.253346 4.579150 5.679870 12 O 4.193011 2.919318 3.272358 4.694328 5.559384 13 O 4.979656 3.727671 3.618910 4.807882 5.802881 14 C 2.381055 1.460049 2.585400 3.826253 4.256334 15 H 2.979730 2.193717 3.183934 4.390755 4.816891 16 H 2.791372 2.196907 3.365469 4.549952 4.862954 17 C 3.818004 2.548650 1.448576 2.436787 3.731234 18 H 4.564611 3.380286 2.163840 2.738399 4.093470 19 H 4.344533 3.110797 2.149230 3.010966 4.265395 6 7 8 9 10 6 C 0.000000 7 H 2.139483 0.000000 8 H 3.404090 4.955081 0.000000 9 H 2.164596 4.292842 2.478674 0.000000 10 H 1.087603 2.469293 4.301065 2.491260 0.000000 11 S 5.794609 5.357529 4.918515 6.662476 6.831846 12 O 5.355735 4.482880 5.289320 6.621001 6.311646 13 O 5.883582 5.454144 5.164592 6.747270 6.869403 14 C 3.687939 2.527748 4.729752 5.344171 4.531007 15 H 4.241221 3.008469 5.251888 5.877880 5.030245 16 H 4.137335 2.637707 5.474455 5.934316 4.857439 17 C 4.281580 4.713835 2.596437 4.587921 5.368153 18 H 4.854316 5.507528 2.542437 4.801035 5.922908 19 H 4.814136 5.193568 3.065062 5.076467 5.875631 11 12 13 14 15 11 S 0.000000 12 O 1.546212 0.000000 13 O 1.452672 2.543146 0.000000 14 C 2.961503 2.000000 3.262991 0.000000 15 H 2.955085 2.290450 2.794739 1.090606 0.000000 16 H 3.583555 2.241302 4.109515 1.087241 1.869989 17 C 2.400000 2.922432 3.046953 3.184508 3.663119 18 H 2.772289 3.708051 3.096018 4.043967 4.324972 19 H 2.710459 3.025195 3.732449 3.629929 4.280955 16 17 18 19 16 H 0.000000 17 C 3.925816 0.000000 18 H 4.885817 1.075472 0.000000 19 H 4.125462 1.077130 1.800580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.039671 1.343629 0.108153 2 6 0 -0.785405 0.706403 -0.093130 3 6 0 -0.725239 -0.694970 -0.210704 4 6 0 -1.941216 -1.423130 -0.063829 5 6 0 -3.152016 -0.792877 0.159878 6 6 0 -3.207136 0.610733 0.236104 7 1 0 -2.085546 2.431536 0.172038 8 1 0 -1.900855 -2.510367 -0.138318 9 1 0 -4.066103 -1.375813 0.271942 10 1 0 -4.160094 1.110702 0.393527 11 16 0 2.503644 -0.322317 -0.070332 12 8 0 2.036301 0.959658 -0.797587 13 8 0 2.496561 -0.268393 1.381322 14 6 0 0.311912 1.669363 -0.074536 15 1 0 0.785981 1.884941 0.883695 16 1 0 0.346129 2.430717 -0.849947 17 6 0 0.450998 -1.480160 -0.524255 18 1 0 0.628653 -2.359634 0.068706 19 1 0 0.657261 -1.619081 -1.572285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1760393 0.6201393 0.5338166 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8615891861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.019914 -0.002551 -0.004939 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471100709839E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129729 0.000060521 0.000298952 2 6 -0.000629103 -0.000746645 0.000200393 3 6 -0.000226713 0.000386511 -0.000094501 4 6 -0.000018582 -0.000146968 0.000065475 5 6 -0.000272932 0.000027001 0.000007664 6 6 -0.000101851 -0.000037176 0.000049827 7 1 -0.000056093 0.000010340 0.000013253 8 1 -0.000004519 -0.000023004 0.000020279 9 1 0.000016274 0.000007305 0.000007027 10 1 0.000000787 0.000015506 -0.000022867 11 16 -0.049160275 -0.030349301 -0.010976761 12 8 -0.063231763 0.020212391 0.024928650 13 8 0.000160267 -0.000491613 -0.000765828 14 6 0.061664370 -0.021425096 -0.025115859 15 1 0.000669964 0.000655460 -0.000315389 16 1 0.001245519 0.000843148 -0.000167482 17 6 0.049617853 0.031521797 0.011987068 18 1 0.000198468 -0.000267256 0.000211719 19 1 0.000258059 -0.000252921 -0.000331621 ------------------------------------------------------------------- Cartesian Forces: Max 0.063231763 RMS 0.017261695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068943945 RMS 0.009126866 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 --- -0.00406 0.00136 0.00476 0.01114 0.01215 Eigenvalues --- 0.01652 0.01746 0.02021 0.02445 0.02619 Eigenvalues --- 0.02773 0.02919 0.03018 0.03159 0.03830 Eigenvalues --- 0.04270 0.05387 0.05998 0.06778 0.07288 Eigenvalues --- 0.08245 0.08990 0.09599 0.10869 0.10925 Eigenvalues --- 0.11138 0.11475 0.13736 0.15144 0.15583 Eigenvalues --- 0.16986 0.19575 0.24154 0.24196 0.24655 Eigenvalues --- 0.25262 0.25753 0.26382 0.26555 0.27659 Eigenvalues --- 0.28112 0.35839 0.45524 0.45912 0.50328 Eigenvalues --- 0.52671 0.53793 0.58345 0.695851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D16 D18 D14 D47 1 0.32185 0.31167 0.31114 0.29393 -0.28452 D13 D15 D46 D45 D26 1 0.28375 0.28322 -0.26282 -0.26267 -0.18158 RFO step: Lambda0=2.272138896D-05 Lambda=-1.22346887D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01508121 RMS(Int)= 0.00014829 Iteration 2 RMS(Cart)= 0.00016365 RMS(Int)= 0.00003606 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003606 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00016 0.00000 -0.00013 -0.00013 2.68551 R2 2.61608 0.00038 0.00000 0.00033 0.00033 2.61642 R3 2.06121 0.00002 0.00000 -0.00008 -0.00008 2.06113 R4 2.65994 -0.00241 0.00000 0.00052 0.00050 2.66044 R5 2.75909 0.00011 0.00000 0.00002 0.00001 2.75910 R6 2.69270 0.00005 0.00000 0.00047 0.00046 2.69317 R7 2.73741 -0.00106 0.00000 0.00402 0.00403 2.74144 R8 2.61391 0.00043 0.00000 0.00065 0.00066 2.61457 R9 2.06081 0.00002 0.00000 0.00010 0.00010 2.06091 R10 2.65839 0.00046 0.00000 -0.00004 -0.00003 2.65836 R11 2.05965 -0.00002 0.00000 -0.00013 -0.00013 2.05953 R12 2.05527 0.00000 0.00000 -0.00005 -0.00005 2.05522 R13 2.92192 0.00037 0.00000 -0.00110 -0.00108 2.92084 R14 2.74515 -0.00077 0.00000 -0.00237 -0.00237 2.74279 R15 4.53534 -0.05871 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06894 0.00000 0.00000 0.00000 3.77945 R17 2.06095 0.00013 0.00000 0.00053 0.00053 2.06148 R18 2.05459 0.00072 0.00000 0.00300 0.00300 2.05759 R19 2.03235 0.00037 0.00000 0.00227 0.00227 2.03462 R20 2.03548 0.00040 0.00000 0.00045 0.00045 2.03593 A1 2.11763 -0.00056 0.00000 -0.00018 -0.00021 2.11743 A2 2.08590 0.00034 0.00000 0.00013 0.00014 2.08604 A3 2.07962 0.00023 0.00000 0.00006 0.00007 2.07969 A4 2.08973 0.00046 0.00000 0.00127 0.00129 2.09102 A5 1.94525 0.00292 0.00000 0.00330 0.00338 1.94863 A6 2.24666 -0.00337 0.00000 -0.00438 -0.00448 2.24218 A7 2.05294 0.00086 0.00000 -0.00143 -0.00143 2.05151 A8 2.20488 -0.00424 0.00000 0.00375 0.00366 2.20854 A9 2.02444 0.00338 0.00000 -0.00196 -0.00190 2.02254 A10 2.13037 -0.00071 0.00000 0.00076 0.00075 2.13111 A11 2.06105 0.00036 0.00000 -0.00027 -0.00026 2.06079 A12 2.09175 0.00035 0.00000 -0.00049 -0.00048 2.09127 A13 2.09172 -0.00007 0.00000 0.00002 0.00003 2.09175 A14 2.10257 0.00003 0.00000 -0.00020 -0.00021 2.10236 A15 2.08888 0.00004 0.00000 0.00019 0.00019 2.08906 A16 2.08308 0.00004 0.00000 -0.00020 -0.00020 2.08288 A17 2.10473 -0.00003 0.00000 -0.00009 -0.00009 2.10464 A18 2.09537 -0.00001 0.00000 0.00029 0.00029 2.09566 A19 2.02391 -0.00163 0.00000 0.01112 0.01113 2.03504 A20 1.62335 0.00418 0.00000 -0.00852 -0.00861 1.61474 A21 1.77495 0.00246 0.00000 0.00230 0.00231 1.77726 A22 1.96575 0.00305 0.00000 -0.00512 -0.00527 1.96048 A23 1.99254 0.00043 0.00000 -0.00574 -0.00583 1.98670 A24 2.05811 -0.00012 0.00000 0.00821 0.00819 2.06630 A25 2.06738 0.00145 0.00000 0.01065 0.01064 2.07802 A26 1.58380 0.00017 0.00000 -0.00211 -0.00207 1.58173 A27 1.53431 -0.00155 0.00000 -0.00588 -0.00578 1.52853 A28 2.06522 -0.00102 0.00000 -0.01432 -0.01436 2.05086 A29 1.97364 -0.00191 0.00000 0.00090 0.00080 1.97444 A30 2.04660 0.00147 0.00000 -0.00484 -0.00483 2.04177 A31 2.02195 -0.00067 0.00000 0.00642 0.00642 2.02837 A32 1.72031 -0.00077 0.00000 -0.00653 -0.00650 1.71381 A33 1.65336 0.00195 0.00000 0.00411 0.00409 1.65745 A34 1.98161 -0.00027 0.00000 -0.00029 -0.00028 1.98132 D1 0.03767 -0.00052 0.00000 -0.00356 -0.00355 0.03412 D2 -3.04927 -0.00078 0.00000 -0.00682 -0.00680 -3.05607 D3 -3.11313 -0.00016 0.00000 -0.00284 -0.00284 -3.11597 D4 0.08311 -0.00042 0.00000 -0.00610 -0.00609 0.07702 D5 -0.00465 -0.00004 0.00000 -0.00132 -0.00132 -0.00597 D6 3.13759 0.00019 0.00000 -0.00015 -0.00015 3.13744 D7 -3.13706 -0.00040 0.00000 -0.00203 -0.00203 -3.13909 D8 0.00518 -0.00017 0.00000 -0.00086 -0.00086 0.00432 D9 -0.04525 0.00080 0.00000 0.00608 0.00607 -0.03919 D10 3.04814 0.00094 0.00000 0.01534 0.01532 3.06346 D11 3.03113 0.00135 0.00000 0.01028 0.01025 3.04138 D12 -0.15866 0.00149 0.00000 0.01954 0.01951 -0.13915 D13 -2.88575 0.00129 0.00000 0.01246 0.01240 -2.87335 D14 1.56993 0.00086 0.00000 0.01404 0.01405 1.58398 D15 -1.11601 0.00042 0.00000 0.00733 0.00726 -1.10874 D16 0.31668 0.00082 0.00000 0.00857 0.00853 0.32521 D17 -1.51082 0.00039 0.00000 0.01015 0.01018 -1.50064 D18 2.08642 -0.00005 0.00000 0.00344 0.00339 2.08981 D19 0.02228 -0.00059 0.00000 -0.00401 -0.00401 0.01827 D20 -3.12557 -0.00025 0.00000 -0.00268 -0.00268 -3.12825 D21 -3.07612 -0.00051 0.00000 -0.01247 -0.01243 -3.08854 D22 0.05922 -0.00017 0.00000 -0.01113 -0.01110 0.04812 D23 0.36688 0.00203 0.00000 -0.02592 -0.02596 0.34092 D24 2.35109 0.00061 0.00000 -0.03722 -0.03723 2.31386 D25 -1.51498 0.00120 0.00000 -0.03557 -0.03557 -1.55055 D26 -2.82222 0.00211 0.00000 -0.01679 -0.01683 -2.83905 D27 -0.83801 0.00069 0.00000 -0.02809 -0.02810 -0.86612 D28 1.57910 0.00128 0.00000 -0.02644 -0.02644 1.55266 D29 0.01014 0.00005 0.00000 -0.00082 -0.00081 0.00932 D30 -3.13772 0.00021 0.00000 0.00057 0.00057 -3.13716 D31 -3.12510 -0.00030 0.00000 -0.00218 -0.00216 -3.12726 D32 0.01023 -0.00015 0.00000 -0.00079 -0.00078 0.00945 D33 -0.01909 0.00029 0.00000 0.00350 0.00350 -0.01559 D34 3.12186 0.00006 0.00000 0.00234 0.00234 3.12419 D35 3.12872 0.00014 0.00000 0.00213 0.00213 3.13085 D36 -0.01352 -0.00009 0.00000 0.00097 0.00097 -0.01255 D37 -0.85098 0.00282 0.00000 0.01884 0.01885 -0.83214 D38 0.97395 0.00746 0.00000 0.01904 0.01894 0.99290 D39 -0.83936 0.00156 0.00000 0.00509 0.00512 -0.83424 D40 -3.01389 0.00119 0.00000 0.01447 0.01448 -2.99941 D41 1.26758 0.00119 0.00000 0.01498 0.01499 1.28257 D42 1.20781 0.00137 0.00000 0.01477 0.01478 1.22258 D43 -0.96672 0.00100 0.00000 0.02415 0.02413 -0.94259 D44 -2.96843 0.00100 0.00000 0.02465 0.02465 -2.94379 D45 -0.97700 0.00140 0.00000 -0.03227 -0.03225 -1.00925 D46 1.13959 0.00148 0.00000 -0.02575 -0.02575 1.11384 D47 -3.07851 0.00046 0.00000 -0.03998 -0.04000 -3.11851 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.066166 0.001800 NO RMS Displacement 0.015084 0.001200 NO Predicted change in Energy=-4.962719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213004 1.172634 0.068539 2 6 0 -0.922859 0.612579 -0.134976 3 6 0 -0.780975 -0.779294 -0.291789 4 6 0 -1.957163 -1.577410 -0.188428 5 6 0 -3.204792 -1.022791 0.035359 6 6 0 -3.339308 0.372238 0.156734 7 1 0 -2.320420 2.253700 0.165425 8 1 0 -1.855315 -2.657903 -0.295834 9 1 0 -4.086158 -1.659034 0.113926 10 1 0 -4.320520 0.813282 0.316494 11 16 0 2.421739 -0.224655 -0.105861 12 8 0 1.877124 1.029999 -0.825749 13 8 0 2.407043 -0.199013 1.345259 14 6 0 0.121394 1.631556 -0.080401 15 1 0 0.589113 1.843896 0.881985 16 1 0 0.127599 2.423083 -0.828063 17 6 0 0.444493 -1.493783 -0.595568 18 1 0 0.666086 -2.360422 0.003646 19 1 0 0.673323 -1.623473 -1.640335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421110 0.000000 3 C 2.447563 1.407846 0.000000 4 C 2.773847 2.422538 1.425163 0.000000 5 C 2.409282 2.812591 2.457887 1.383569 0.000000 6 C 1.384548 2.445829 2.841173 2.414661 1.406745 7 H 1.090701 2.176395 3.431907 3.864527 3.396237 8 H 3.864418 3.404615 2.164116 1.090585 2.145780 9 H 3.395455 3.902389 3.444239 2.151906 1.089855 10 H 2.152264 3.433396 3.928700 3.399384 2.166806 11 S 4.843932 3.447920 3.255699 4.583835 5.684613 12 O 4.189182 2.913986 3.259470 4.680439 5.548092 13 O 4.985606 3.733367 3.630443 4.826849 5.821267 14 C 2.383738 1.460054 2.582857 3.824857 4.257050 15 H 2.994019 2.199184 3.183710 4.397117 4.829947 16 H 2.801060 2.204939 3.371692 4.556238 4.870767 17 C 3.822710 2.553147 1.450707 2.437357 3.733254 18 H 4.558055 3.373826 2.163617 2.744346 4.095603 19 H 4.366847 3.132704 2.155504 3.004931 4.267148 6 7 8 9 10 6 C 0.000000 7 H 2.139651 0.000000 8 H 3.404234 4.955091 0.000000 9 H 2.164644 4.293015 2.478367 0.000000 10 H 1.087576 2.469418 4.301315 2.491647 0.000000 11 S 5.797836 5.357604 4.924427 6.667719 6.834747 12 O 5.348746 4.483218 5.273759 6.608678 6.305750 13 O 5.895717 5.454972 5.187198 6.768272 6.880640 14 C 3.690335 2.531788 4.727922 5.345020 4.534060 15 H 4.257260 3.024365 5.256299 5.892249 5.048410 16 H 4.146713 2.647358 5.480113 5.941950 4.866953 17 C 4.285457 4.718844 2.595021 4.588844 5.372128 18 H 4.851191 5.498684 2.556491 4.804991 5.919165 19 H 4.828408 5.220703 3.044953 5.072608 5.891131 11 12 13 14 15 11 S 0.000000 12 O 1.545640 0.000000 13 O 1.451421 2.550405 0.000000 14 C 2.955969 2.000000 3.256943 0.000000 15 H 2.934835 2.288614 2.773620 1.090888 0.000000 16 H 3.577034 2.236409 4.098120 1.088831 1.863523 17 C 2.400000 2.911166 3.048744 3.183949 3.652968 18 H 2.766914 3.694519 3.082620 4.029844 4.295776 19 H 2.714455 3.025492 3.734789 3.651470 4.288571 16 17 18 19 16 H 0.000000 17 C 3.936535 0.000000 18 H 4.885042 1.076673 0.000000 19 H 4.163198 1.077368 1.801616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.040694 1.344419 0.112729 2 6 0 -0.786948 0.706263 -0.088346 3 6 0 -0.726081 -0.695292 -0.206549 4 6 0 -1.944234 -1.421871 -0.067715 5 6 0 -3.155595 -0.790993 0.153326 6 6 0 -3.209362 0.612295 0.235936 7 1 0 -2.085494 2.432146 0.179608 8 1 0 -1.905089 -2.509005 -0.145066 9 1 0 -4.070557 -1.373522 0.259572 10 1 0 -4.161975 1.112848 0.393405 11 16 0 2.504954 -0.319030 -0.070855 12 8 0 2.023483 0.943875 -0.820694 13 8 0 2.509574 -0.251795 1.379000 14 6 0 0.313947 1.665215 -0.074265 15 1 0 0.804739 1.877540 0.876565 16 1 0 0.355791 2.433763 -0.844417 17 6 0 0.453116 -1.486705 -0.502706 18 1 0 0.632606 -2.347368 0.118797 19 1 0 0.661371 -1.658553 -1.545692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1806992 0.6191130 0.5334460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8314843903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002701 -0.000497 -0.000096 Ang= 0.31 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) = 0.470641338957E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044843 -0.000070010 -0.000013679 2 6 0.000136161 -0.000132722 -0.000027897 3 6 0.000265307 -0.000357318 -0.000076068 4 6 0.000079776 0.000056470 -0.000127876 5 6 0.000023777 0.000068742 0.000013881 6 6 0.000049835 -0.000069950 -0.000048822 7 1 0.000004689 -0.000000187 0.000017432 8 1 0.000002850 -0.000002310 0.000003702 9 1 0.000000629 -0.000001666 0.000006539 10 1 -0.000004482 0.000000349 0.000016287 11 16 -0.048897308 -0.031503562 -0.012466239 12 8 -0.062198241 0.021060739 0.026608009 13 8 -0.000156032 0.000054061 0.000027506 14 6 0.061908211 -0.020883728 -0.026365565 15 1 0.000092891 0.000023466 -0.000056823 16 1 0.000104930 -0.000068952 0.000027058 17 6 0.048822039 0.031784745 0.012574430 18 1 -0.000015426 0.000020996 -0.000186738 19 1 -0.000174764 0.000020838 0.000074866 ------------------------------------------------------------------- Cartesian Forces: Max 0.062198241 RMS 0.017307987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068654611 RMS 0.009093572 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00407 0.00128 0.00452 0.01115 0.01215 Eigenvalues --- 0.01658 0.01768 0.02029 0.02449 0.02618 Eigenvalues --- 0.02773 0.02920 0.03018 0.03186 0.03818 Eigenvalues --- 0.04330 0.05388 0.05990 0.06770 0.07261 Eigenvalues --- 0.08217 0.08985 0.09526 0.10861 0.10923 Eigenvalues --- 0.11137 0.11475 0.13742 0.15144 0.15586 Eigenvalues --- 0.16988 0.19575 0.24154 0.24196 0.24653 Eigenvalues --- 0.25261 0.25754 0.26383 0.26555 0.27660 Eigenvalues --- 0.28112 0.35879 0.45524 0.45911 0.50323 Eigenvalues --- 0.52678 0.53794 0.58338 0.695851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D16 D14 D18 D13 1 0.32317 0.30818 0.30043 0.29757 0.28544 D47 D15 D45 D46 D26 1 -0.28318 0.27483 -0.26421 -0.26223 -0.19642 RFO step: Lambda0=5.930083158D-08 Lambda=-7.87519137D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416763 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68551 -0.00017 0.00000 0.00017 0.00017 2.68568 R2 2.61642 0.00023 0.00000 -0.00015 -0.00015 2.61626 R3 2.06113 0.00000 0.00000 0.00006 0.00006 2.06119 R4 2.66044 -0.00264 0.00000 0.00008 0.00008 2.66052 R5 2.75910 -0.00087 0.00000 0.00018 0.00018 2.75928 R6 2.69317 -0.00038 0.00000 0.00003 0.00003 2.69320 R7 2.74144 -0.00259 0.00000 -0.00162 -0.00162 2.73982 R8 2.61457 0.00012 0.00000 -0.00016 -0.00016 2.61441 R9 2.06091 0.00000 0.00000 0.00005 0.00005 2.06095 R10 2.65836 0.00034 0.00000 -0.00018 -0.00018 2.65818 R11 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R12 2.05522 0.00001 0.00000 0.00005 0.00005 2.05527 R13 2.92084 0.00031 0.00000 -0.00165 -0.00165 2.91919 R14 2.74279 0.00003 0.00000 0.00025 0.00025 2.74304 R15 4.53534 -0.05856 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06865 0.00000 0.00000 0.00000 3.77945 R17 2.06148 -0.00001 0.00000 -0.00029 -0.00029 2.06119 R18 2.05759 -0.00007 0.00000 -0.00034 -0.00034 2.05725 R19 2.03462 -0.00012 0.00000 -0.00040 -0.00040 2.03422 R20 2.03593 -0.00011 0.00000 0.00017 0.00017 2.03610 A1 2.11743 -0.00056 0.00000 0.00043 0.00042 2.11785 A2 2.08604 0.00027 0.00000 -0.00025 -0.00025 2.08579 A3 2.07969 0.00029 0.00000 -0.00018 -0.00017 2.07952 A4 2.09102 0.00034 0.00000 -0.00050 -0.00050 2.09051 A5 1.94863 0.00266 0.00000 -0.00047 -0.00047 1.94816 A6 2.24218 -0.00298 0.00000 0.00112 0.00112 2.24330 A7 2.05151 0.00107 0.00000 0.00016 0.00016 2.05167 A8 2.20854 -0.00430 0.00000 0.00097 0.00097 2.20950 A9 2.02254 0.00323 0.00000 -0.00118 -0.00117 2.02137 A10 2.13111 -0.00078 0.00000 0.00022 0.00022 2.13133 A11 2.06079 0.00039 0.00000 -0.00011 -0.00011 2.06068 A12 2.09127 0.00040 0.00000 -0.00011 -0.00010 2.09117 A13 2.09175 -0.00008 0.00000 -0.00018 -0.00018 2.09157 A14 2.10236 0.00004 0.00000 0.00007 0.00007 2.10244 A15 2.08906 0.00004 0.00000 0.00011 0.00011 2.08917 A16 2.08288 0.00004 0.00000 -0.00001 -0.00001 2.08287 A17 2.10464 -0.00002 0.00000 -0.00001 -0.00001 2.10463 A18 2.09566 -0.00002 0.00000 0.00002 0.00002 2.09568 A19 2.03504 -0.00229 0.00000 -0.00166 -0.00166 2.03338 A20 1.61474 0.00448 0.00000 -0.00013 -0.00014 1.61460 A21 1.77726 0.00219 0.00000 -0.00332 -0.00332 1.77394 A22 1.96048 0.00272 0.00000 0.00342 0.00342 1.96390 A23 1.98670 0.00037 0.00000 -0.00209 -0.00209 1.98461 A24 2.06630 -0.00071 0.00000 0.00152 0.00152 2.06781 A25 2.07802 0.00076 0.00000 0.00005 0.00005 2.07806 A26 1.58173 0.00073 0.00000 -0.00031 -0.00030 1.58143 A27 1.52853 -0.00114 0.00000 -0.00117 -0.00117 1.52736 A28 2.05086 -0.00005 0.00000 -0.00002 -0.00002 2.05084 A29 1.97444 -0.00172 0.00000 0.00119 0.00118 1.97562 A30 2.04177 0.00151 0.00000 0.00141 0.00141 2.04318 A31 2.02837 -0.00105 0.00000 -0.00198 -0.00198 2.02639 A32 1.71381 -0.00060 0.00000 -0.00001 -0.00001 1.71380 A33 1.65745 0.00192 0.00000 0.00195 0.00195 1.65940 A34 1.98132 -0.00015 0.00000 -0.00179 -0.00179 1.97953 D1 0.03412 -0.00053 0.00000 -0.00233 -0.00233 0.03180 D2 -3.05607 -0.00077 0.00000 -0.00529 -0.00529 -3.06137 D3 -3.11597 -0.00018 0.00000 -0.00251 -0.00251 -3.11848 D4 0.07702 -0.00043 0.00000 -0.00547 -0.00547 0.07154 D5 -0.00597 -0.00005 0.00000 -0.00054 -0.00054 -0.00651 D6 3.13744 0.00016 0.00000 -0.00075 -0.00075 3.13669 D7 -3.13909 -0.00039 0.00000 -0.00036 -0.00036 -3.13945 D8 0.00432 -0.00018 0.00000 -0.00057 -0.00057 0.00375 D9 -0.03919 0.00082 0.00000 0.00415 0.00415 -0.03503 D10 3.06346 0.00089 0.00000 0.00278 0.00278 3.06624 D11 3.04138 0.00132 0.00000 0.00761 0.00761 3.04900 D12 -0.13915 0.00138 0.00000 0.00624 0.00624 -0.13291 D13 -2.87335 0.00161 0.00000 0.00028 0.00028 -2.87307 D14 1.58398 0.00083 0.00000 0.00117 0.00117 1.58516 D15 -1.10874 0.00082 0.00000 -0.00255 -0.00255 -1.11129 D16 0.32521 0.00119 0.00000 -0.00294 -0.00294 0.32227 D17 -1.50064 0.00042 0.00000 -0.00205 -0.00205 -1.50269 D18 2.08981 0.00041 0.00000 -0.00577 -0.00577 2.08404 D19 0.01827 -0.00062 0.00000 -0.00335 -0.00335 0.01492 D20 -3.12825 -0.00027 0.00000 -0.00227 -0.00227 -3.13051 D21 -3.08854 -0.00052 0.00000 -0.00217 -0.00218 -3.09072 D22 0.04812 -0.00016 0.00000 -0.00109 -0.00109 0.04703 D23 0.34092 0.00177 0.00000 -0.00738 -0.00738 0.33354 D24 2.31386 0.00076 0.00000 -0.00556 -0.00556 2.30830 D25 -1.55055 0.00111 0.00000 -0.00943 -0.00943 -1.55998 D26 -2.83905 0.00180 0.00000 -0.00871 -0.00871 -2.84776 D27 -0.86612 0.00078 0.00000 -0.00689 -0.00689 -0.87300 D28 1.55266 0.00113 0.00000 -0.01076 -0.01076 1.54190 D29 0.00932 0.00007 0.00000 0.00059 0.00058 0.00991 D30 -3.13716 0.00022 0.00000 0.00079 0.00079 -3.13636 D31 -3.12726 -0.00029 0.00000 -0.00052 -0.00052 -3.12778 D32 0.00945 -0.00014 0.00000 -0.00031 -0.00031 0.00914 D33 -0.01559 0.00029 0.00000 0.00140 0.00140 -0.01419 D34 3.12419 0.00008 0.00000 0.00161 0.00161 3.12581 D35 3.13085 0.00014 0.00000 0.00119 0.00119 3.13204 D36 -0.01255 -0.00007 0.00000 0.00140 0.00140 -0.01115 D37 -0.83214 0.00256 0.00000 0.00256 0.00256 -0.82958 D38 0.99290 0.00701 0.00000 -0.00156 -0.00156 0.99134 D39 -0.83424 0.00208 0.00000 0.00643 0.00643 -0.82781 D40 -2.99941 0.00145 0.00000 0.00422 0.00422 -2.99520 D41 1.28257 0.00132 0.00000 0.00566 0.00566 1.28824 D42 1.22258 0.00123 0.00000 0.00415 0.00415 1.22673 D43 -0.94259 0.00060 0.00000 0.00193 0.00194 -0.94065 D44 -2.94379 0.00047 0.00000 0.00338 0.00338 -2.94040 D45 -1.00925 0.00166 0.00000 0.00110 0.00110 -1.00815 D46 1.11384 0.00136 0.00000 0.00206 0.00206 1.11590 D47 -3.11851 0.00129 0.00000 0.00207 0.00206 -3.11644 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014869 0.001800 NO RMS Displacement 0.004167 0.001200 NO Predicted change in Energy=-3.987676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212709 1.172145 0.072183 2 6 0 -0.922199 0.612826 -0.131659 3 6 0 -0.780326 -0.778983 -0.289421 4 6 0 -1.957200 -1.576845 -0.191836 5 6 0 -3.205078 -1.022713 0.031257 6 6 0 -3.339248 0.371861 0.157049 7 1 0 -2.320094 2.252964 0.172184 8 1 0 -1.855434 -2.657073 -0.302203 9 1 0 -4.086779 -1.658955 0.106058 10 1 0 -4.320423 0.812694 0.317798 11 16 0 2.423298 -0.224233 -0.110275 12 8 0 1.874781 1.029228 -0.827406 13 8 0 2.409732 -0.198196 1.340982 14 6 0 0.120783 1.633395 -0.080097 15 1 0 0.590866 1.848536 0.880338 16 1 0 0.126588 2.422023 -0.830561 17 6 0 0.444324 -1.494372 -0.590284 18 1 0 0.667089 -2.358732 0.011406 19 1 0 0.669428 -1.630381 -1.635149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421198 0.000000 3 C 2.447321 1.407889 0.000000 4 C 2.773434 2.422707 1.425180 0.000000 5 C 2.409123 2.813017 2.457979 1.383485 0.000000 6 C 1.384466 2.446128 2.841102 2.414380 1.406649 7 H 1.090734 2.176346 3.431715 3.864147 3.396044 8 H 3.864029 3.404740 2.164080 1.090610 2.145662 9 H 3.395352 3.902828 3.444327 2.151881 1.089860 10 H 2.152206 3.433640 3.928669 3.399183 2.166753 11 S 4.845175 3.448692 3.256232 4.585300 5.686494 12 O 4.187751 2.912139 3.257092 4.677568 5.545515 13 O 4.985444 3.732049 3.629324 4.829109 5.824200 14 C 2.383511 1.460147 2.583676 3.825721 4.257776 15 H 2.995105 2.200110 3.186276 4.401753 4.834687 16 H 2.801687 2.204906 3.370722 4.554238 4.869182 17 C 3.822172 2.553039 1.449851 2.435750 3.731878 18 H 4.556756 3.372902 2.163588 2.745824 4.096220 19 H 4.367591 3.134604 2.153520 2.997531 4.261217 6 7 8 9 10 6 C 0.000000 7 H 2.139498 0.000000 8 H 3.403977 4.954736 0.000000 9 H 2.164628 4.292861 2.478269 0.000000 10 H 1.087602 2.469189 4.301146 2.491681 0.000000 11 S 5.799459 5.358736 4.925759 6.669807 6.836391 12 O 5.346717 4.482599 5.270594 6.605897 6.303882 13 O 5.897240 5.453946 5.190162 6.772260 6.882136 14 C 3.690463 2.530887 4.728941 5.345821 4.533892 15 H 4.260225 3.023034 5.261492 5.897657 5.050760 16 H 4.146150 2.649591 5.477663 5.940042 4.866680 17 C 4.284478 4.718675 2.593020 4.587251 5.371218 18 H 4.850576 5.496986 2.559391 4.806028 5.918369 19 H 4.826016 5.223415 3.034101 5.064990 5.889078 11 12 13 14 15 11 S 0.000000 12 O 1.544769 0.000000 13 O 1.451554 2.548459 0.000000 14 C 2.958593 2.000000 3.257834 0.000000 15 H 2.938620 2.288251 2.776612 1.090733 0.000000 16 H 3.577200 2.235189 4.098035 1.088652 1.863227 17 C 2.400000 2.910497 3.045109 3.185577 3.655029 18 H 2.766797 3.693291 3.077742 4.030373 4.296738 19 H 2.716349 3.029661 3.733251 3.656698 4.293799 16 17 18 19 16 H 0.000000 17 C 3.936603 0.000000 18 H 4.884330 1.076463 0.000000 19 H 4.167016 1.077457 1.800457 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.040777 1.343986 0.114838 2 6 0 -0.786537 0.706330 -0.085365 3 6 0 -0.725615 -0.695319 -0.202913 4 6 0 -1.944551 -1.421640 -0.069526 5 6 0 -3.156297 -0.791027 0.149637 6 6 0 -3.209751 0.612007 0.235071 7 1 0 -2.085571 2.431628 0.183593 8 1 0 -1.905458 -2.508677 -0.148604 9 1 0 -4.071670 -1.373543 0.252410 10 1 0 -4.162399 1.112537 0.392584 11 16 0 2.506191 -0.318984 -0.073132 12 8 0 2.021070 0.942178 -0.821756 13 8 0 2.511376 -0.249781 1.376762 14 6 0 0.313120 1.666892 -0.074966 15 1 0 0.806020 1.882900 0.873764 16 1 0 0.354664 2.431620 -0.848677 17 6 0 0.452881 -1.487810 -0.494753 18 1 0 0.633464 -2.345489 0.130187 19 1 0 0.657482 -1.666925 -1.537332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1823146 0.6190635 0.5332699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8472998013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000095 -0.000048 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470614419028E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008046 0.000012450 -0.000011159 2 6 -0.000005717 -0.000005926 -0.000030255 3 6 -0.000184481 0.000067246 0.000033991 4 6 -0.000020572 -0.000000436 0.000022124 5 6 -0.000005183 -0.000010716 0.000000132 6 6 0.000000053 0.000013348 0.000002195 7 1 -0.000004242 -0.000000686 -0.000003664 8 1 0.000001563 -0.000001517 0.000002880 9 1 0.000000049 0.000001072 0.000000660 10 1 0.000000095 0.000000110 -0.000000912 11 16 -0.049270767 -0.031741653 -0.011837370 12 8 -0.061956465 0.021517934 0.026274535 13 8 0.000069164 0.000010529 0.000049485 14 6 0.061902703 -0.021390348 -0.026379635 15 1 0.000046016 -0.000011322 0.000009681 16 1 0.000007366 0.000034266 -0.000002295 17 6 0.049464139 0.031478067 0.011847185 18 1 -0.000007078 0.000005107 0.000011172 19 1 -0.000028600 0.000022476 0.000011250 ------------------------------------------------------------------- Cartesian Forces: Max 0.061956465 RMS 0.017335997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068527024 RMS 0.009086468 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00493 0.00056 0.00514 0.01114 0.01215 Eigenvalues --- 0.01660 0.01764 0.02026 0.02448 0.02619 Eigenvalues --- 0.02773 0.02927 0.03019 0.03187 0.03823 Eigenvalues --- 0.04328 0.05406 0.06074 0.06802 0.07278 Eigenvalues --- 0.08207 0.08985 0.09590 0.10862 0.10923 Eigenvalues --- 0.11138 0.11474 0.13743 0.15144 0.15590 Eigenvalues --- 0.16991 0.19641 0.24154 0.24196 0.24656 Eigenvalues --- 0.25278 0.25754 0.26383 0.26555 0.27660 Eigenvalues --- 0.28112 0.35970 0.45524 0.45917 0.50335 Eigenvalues --- 0.52686 0.53794 0.58338 0.695881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D14 D16 D13 D18 1 0.28718 0.28240 0.27296 0.26818 0.25228 D47 D15 D45 D26 D28 1 -0.24864 0.24750 -0.23354 -0.23336 -0.23277 RFO step: Lambda0=2.015283047D-07 Lambda=-1.45086356D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391167 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68568 -0.00015 0.00000 -0.00015 -0.00015 2.68552 R2 2.61626 0.00026 0.00000 0.00010 0.00011 2.61637 R3 2.06119 0.00000 0.00000 -0.00001 -0.00001 2.06118 R4 2.66052 -0.00267 0.00000 0.00015 0.00015 2.66067 R5 2.75928 -0.00099 0.00000 0.00001 0.00001 2.75929 R6 2.69320 -0.00023 0.00000 -0.00019 -0.00019 2.69301 R7 2.73982 -0.00178 0.00000 0.00016 0.00016 2.73998 R8 2.61441 0.00018 0.00000 0.00010 0.00010 2.61451 R9 2.06095 0.00000 0.00000 -0.00003 -0.00003 2.06093 R10 2.65818 0.00044 0.00000 -0.00003 -0.00003 2.65815 R11 2.05954 0.00000 0.00000 0.00001 0.00001 2.05954 R12 2.05527 0.00000 0.00000 -0.00001 -0.00001 2.05526 R13 2.91919 0.00066 0.00000 0.00144 0.00144 2.92063 R14 2.74304 0.00005 0.00000 0.00024 0.00024 2.74328 R15 4.53534 -0.05861 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06853 0.00000 0.00000 0.00000 3.77945 R17 2.06119 0.00003 0.00000 0.00022 0.00022 2.06140 R18 2.05725 0.00003 0.00000 -0.00009 -0.00009 2.05716 R19 2.03422 0.00000 0.00000 -0.00018 -0.00018 2.03405 R20 2.03610 -0.00002 0.00000 0.00007 0.00007 2.03617 A1 2.11785 -0.00058 0.00000 -0.00011 -0.00011 2.11774 A2 2.08579 0.00029 0.00000 0.00008 0.00008 2.08587 A3 2.07952 0.00029 0.00000 0.00003 0.00003 2.07954 A4 2.09051 0.00045 0.00000 -0.00001 -0.00002 2.09050 A5 1.94816 0.00264 0.00000 0.00035 0.00035 1.94852 A6 2.24330 -0.00308 0.00000 -0.00043 -0.00043 2.24286 A7 2.05167 0.00099 0.00000 0.00011 0.00011 2.05178 A8 2.20950 -0.00435 0.00000 -0.00097 -0.00097 2.20853 A9 2.02137 0.00337 0.00000 0.00082 0.00082 2.02219 A10 2.13133 -0.00078 0.00000 -0.00017 -0.00017 2.13116 A11 2.06068 0.00039 0.00000 0.00010 0.00010 2.06078 A12 2.09117 0.00039 0.00000 0.00007 0.00007 2.09124 A13 2.09157 -0.00008 0.00000 0.00007 0.00007 2.09163 A14 2.10244 0.00004 0.00000 -0.00005 -0.00005 2.10239 A15 2.08917 0.00004 0.00000 -0.00002 -0.00002 2.08915 A16 2.08287 0.00002 0.00000 0.00004 0.00004 2.08291 A17 2.10463 -0.00001 0.00000 -0.00004 -0.00004 2.10460 A18 2.09568 -0.00001 0.00000 0.00000 0.00000 2.09568 A19 2.03338 -0.00217 0.00000 -0.00142 -0.00142 2.03196 A20 1.61460 0.00458 0.00000 -0.00140 -0.00141 1.61319 A21 1.77394 0.00239 0.00000 0.00135 0.00135 1.77529 A22 1.96390 0.00248 0.00000 -0.00314 -0.00314 1.96076 A23 1.98461 0.00063 0.00000 -0.00013 -0.00013 1.98448 A24 2.06781 -0.00076 0.00000 -0.00082 -0.00082 2.06700 A25 2.07806 0.00068 0.00000 0.00003 0.00003 2.07809 A26 1.58143 0.00071 0.00000 0.00000 0.00000 1.58143 A27 1.52736 -0.00118 0.00000 0.00100 0.00100 1.52836 A28 2.05084 0.00001 0.00000 0.00048 0.00048 2.05132 A29 1.97562 -0.00181 0.00000 -0.00106 -0.00107 1.97456 A30 2.04318 0.00144 0.00000 0.00062 0.00062 2.04380 A31 2.02639 -0.00090 0.00000 -0.00064 -0.00064 2.02575 A32 1.71380 -0.00062 0.00000 0.00160 0.00161 1.71541 A33 1.65940 0.00189 0.00000 -0.00115 -0.00115 1.65825 A34 1.97953 -0.00012 0.00000 0.00049 0.00049 1.98002 D1 0.03180 -0.00052 0.00000 0.00182 0.00182 0.03362 D2 -3.06137 -0.00075 0.00000 0.00373 0.00374 -3.05763 D3 -3.11848 -0.00017 0.00000 0.00168 0.00168 -3.11680 D4 0.07154 -0.00040 0.00000 0.00359 0.00359 0.07514 D5 -0.00651 -0.00004 0.00000 0.00014 0.00014 -0.00637 D6 3.13669 0.00017 0.00000 0.00011 0.00011 3.13680 D7 -3.13945 -0.00039 0.00000 0.00028 0.00028 -3.13917 D8 0.00375 -0.00018 0.00000 0.00025 0.00025 0.00400 D9 -0.03503 0.00080 0.00000 -0.00271 -0.00271 -0.03774 D10 3.06624 0.00092 0.00000 -0.00386 -0.00386 3.06239 D11 3.04900 0.00128 0.00000 -0.00496 -0.00496 3.04404 D12 -0.13291 0.00140 0.00000 -0.00611 -0.00611 -0.13902 D13 -2.87307 0.00165 0.00000 0.00201 0.00201 -2.87105 D14 1.58516 0.00077 0.00000 0.00259 0.00259 1.58775 D15 -1.11129 0.00093 0.00000 0.00322 0.00322 -1.10807 D16 0.32227 0.00124 0.00000 0.00412 0.00412 0.32639 D17 -1.50269 0.00036 0.00000 0.00469 0.00469 -1.49800 D18 2.08404 0.00052 0.00000 0.00532 0.00532 2.08937 D19 0.01492 -0.00059 0.00000 0.00179 0.00179 0.01670 D20 -3.13051 -0.00025 0.00000 0.00137 0.00137 -3.12914 D21 -3.09072 -0.00053 0.00000 0.00285 0.00285 -3.08787 D22 0.04703 -0.00019 0.00000 0.00244 0.00244 0.04947 D23 0.33354 0.00182 0.00000 0.00663 0.00663 0.34017 D24 2.30830 0.00066 0.00000 0.00838 0.00838 2.31668 D25 -1.55998 0.00116 0.00000 0.00919 0.00919 -1.55079 D26 -2.84776 0.00190 0.00000 0.00549 0.00549 -2.84228 D27 -0.87300 0.00074 0.00000 0.00724 0.00724 -0.86577 D28 1.54190 0.00123 0.00000 0.00805 0.00805 1.54995 D29 0.00991 0.00005 0.00000 0.00013 0.00013 0.01004 D30 -3.13636 0.00020 0.00000 -0.00010 -0.00010 -3.13646 D31 -3.12778 -0.00030 0.00000 0.00055 0.00055 -3.12723 D32 0.00914 -0.00014 0.00000 0.00032 0.00032 0.00946 D33 -0.01419 0.00028 0.00000 -0.00111 -0.00111 -0.01530 D34 3.12581 0.00007 0.00000 -0.00108 -0.00108 3.12472 D35 3.13204 0.00014 0.00000 -0.00088 -0.00088 3.13116 D36 -0.01115 -0.00008 0.00000 -0.00086 -0.00086 -0.01200 D37 -0.82958 0.00231 0.00000 0.00356 0.00356 -0.82602 D38 0.99134 0.00705 0.00000 0.00410 0.00409 0.99543 D39 -0.82781 0.00192 0.00000 -0.00680 -0.00680 -0.83461 D40 -2.99520 0.00144 0.00000 -0.00803 -0.00803 -3.00322 D41 1.28824 0.00129 0.00000 -0.00856 -0.00856 1.27968 D42 1.22673 0.00123 0.00000 -0.00841 -0.00842 1.21832 D43 -0.94065 0.00074 0.00000 -0.00964 -0.00964 -0.95030 D44 -2.94040 0.00059 0.00000 -0.01018 -0.01018 -2.95058 D45 -1.00815 0.00159 0.00000 -0.00436 -0.00436 -1.01251 D46 1.11590 0.00128 0.00000 -0.00532 -0.00532 1.11058 D47 -3.11644 0.00127 0.00000 -0.00485 -0.00485 -3.12130 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.016203 0.001800 NO RMS Displacement 0.003913 0.001200 NO Predicted change in Energy=-6.096001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212320 1.172245 0.069305 2 6 0 -0.921901 0.612444 -0.133218 3 6 0 -0.780299 -0.779625 -0.289631 4 6 0 -1.956771 -1.577484 -0.188706 5 6 0 -3.204514 -1.022861 0.034249 6 6 0 -3.338804 0.372017 0.156320 7 1 0 -2.319773 2.253290 0.166688 8 1 0 -1.854998 -2.657936 -0.296701 9 1 0 -4.086055 -1.659026 0.111590 10 1 0 -4.320008 0.813186 0.315930 11 16 0 2.422069 -0.224640 -0.106700 12 8 0 1.875251 1.027920 -0.828332 13 8 0 2.402910 -0.193994 1.344530 14 6 0 0.121908 1.632062 -0.079467 15 1 0 0.592161 1.843704 0.881792 16 1 0 0.127643 2.422982 -0.827446 17 6 0 0.444279 -1.494031 -0.593522 18 1 0 0.666428 -2.362125 0.002832 19 1 0 0.670194 -1.622940 -1.639149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421117 0.000000 3 C 2.447308 1.407968 0.000000 4 C 2.773604 2.422771 1.425080 0.000000 5 C 2.409184 2.812932 2.457821 1.383538 0.000000 6 C 1.384522 2.446029 2.840969 2.414459 1.406634 7 H 1.090728 2.176319 3.431732 3.864311 3.396096 8 H 3.864185 3.404818 2.164043 1.090595 2.145738 9 H 3.395404 3.902740 3.444176 2.151901 1.089864 10 H 2.152230 3.433535 3.928523 3.399242 2.166734 11 S 4.843534 3.447252 3.255246 4.583792 5.684669 12 O 4.187460 2.912021 3.257202 4.677782 5.545608 13 O 4.979272 3.726721 3.625777 4.824072 5.817822 14 C 2.383733 1.460153 2.583483 3.825445 4.257538 15 H 2.996015 2.199688 3.183981 4.398584 4.832211 16 H 2.800702 2.204891 3.371987 4.555930 4.870279 17 C 3.821765 2.552561 1.449937 2.436367 3.732264 18 H 4.558879 3.374812 2.163991 2.744726 4.096194 19 H 4.363572 3.130420 2.153208 3.001133 4.263064 6 7 8 9 10 6 C 0.000000 7 H 2.139560 0.000000 8 H 3.404045 4.954885 0.000000 9 H 2.164607 4.292902 2.478333 0.000000 10 H 1.087597 2.469232 4.301195 2.491651 0.000000 11 S 5.797658 5.357233 4.924463 6.667893 6.834566 12 O 5.346599 4.482168 5.270952 6.606081 6.303704 13 O 5.890627 5.447958 5.185984 6.765584 6.875322 14 C 3.690506 2.531466 4.728577 5.345533 4.534039 15 H 4.259655 3.026301 5.257585 5.894746 5.050898 16 H 4.146143 2.647063 5.479807 5.941366 4.866245 17 C 4.284404 4.718085 2.594119 4.587847 5.371107 18 H 4.851904 5.499663 2.556328 4.805442 5.919896 19 H 4.824482 5.217864 3.041378 5.068362 5.887203 11 12 13 14 15 11 S 0.000000 12 O 1.545532 0.000000 13 O 1.451680 2.548102 0.000000 14 C 2.956151 2.000000 3.250418 0.000000 15 H 2.933211 2.288306 2.764986 1.090848 0.000000 16 H 3.576838 2.236143 4.091807 1.088604 1.863554 17 C 2.400000 2.909133 3.046699 3.184437 3.652245 18 H 2.768233 3.693845 3.084852 4.031973 4.297333 19 H 2.715273 3.022689 3.734505 3.650790 4.287056 16 17 18 19 16 H 0.000000 17 C 3.936747 0.000000 18 H 4.886399 1.076371 0.000000 19 H 4.162056 1.077493 1.800697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.039397 1.344609 0.111970 2 6 0 -0.785520 0.706126 -0.087295 3 6 0 -0.725390 -0.695716 -0.203901 4 6 0 -1.944122 -1.421563 -0.067185 5 6 0 -3.155443 -0.790101 0.152211 6 6 0 -3.208528 0.613131 0.234332 7 1 0 -2.083876 2.432402 0.178426 8 1 0 -1.905408 -2.508746 -0.144207 9 1 0 -4.070813 -1.372178 0.257502 10 1 0 -4.160994 1.114259 0.391002 11 16 0 2.505378 -0.320160 -0.070764 12 8 0 2.022174 0.940267 -0.823430 13 8 0 2.505510 -0.246458 1.379044 14 6 0 0.315279 1.665358 -0.074595 15 1 0 0.808396 1.877437 0.875040 16 1 0 0.357059 2.432659 -0.845674 17 6 0 0.452722 -1.487647 -0.499223 18 1 0 0.632211 -2.349416 0.120222 19 1 0 0.658288 -1.659516 -1.542868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1816236 0.6195234 0.5337937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8868227495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 0.000160 0.000146 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) = 0.470609989678E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014833 0.000007446 0.000001208 2 6 -0.000019907 -0.000025813 0.000001370 3 6 -0.000068901 0.000019549 0.000018714 4 6 -0.000014153 -0.000002363 0.000001329 5 6 0.000000084 -0.000005694 0.000001829 6 6 0.000002824 0.000008495 -0.000005926 7 1 -0.000002888 -0.000000512 0.000004273 8 1 -0.000000706 -0.000000695 0.000000760 9 1 0.000000063 0.000000699 -0.000000990 10 1 0.000000581 0.000000027 0.000002188 11 16 -0.049247802 -0.031586441 -0.012108892 12 8 -0.061918467 0.021361581 0.026459316 13 8 0.000027802 0.000001590 0.000015668 14 6 0.061847398 -0.021375470 -0.026445353 15 1 0.000050853 0.000030221 -0.000006392 16 1 0.000054328 0.000040361 -0.000011660 17 6 0.049327346 0.031536621 0.012064238 18 1 -0.000008169 0.000002412 -0.000003507 19 1 -0.000015453 -0.000012015 0.000011827 ------------------------------------------------------------------- Cartesian Forces: Max 0.061918467 RMS 0.017327931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068533527 RMS 0.009088000 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00333 0.00104 0.00480 0.01112 0.01214 Eigenvalues --- 0.01656 0.01738 0.02008 0.02447 0.02618 Eigenvalues --- 0.02773 0.02930 0.03019 0.03168 0.03838 Eigenvalues --- 0.04331 0.05404 0.06076 0.06810 0.07251 Eigenvalues --- 0.08244 0.08980 0.09563 0.10856 0.10922 Eigenvalues --- 0.11137 0.11473 0.13735 0.15144 0.15590 Eigenvalues --- 0.16994 0.19682 0.24154 0.24197 0.24659 Eigenvalues --- 0.25291 0.25757 0.26383 0.26556 0.27661 Eigenvalues --- 0.28112 0.36061 0.45522 0.45918 0.50358 Eigenvalues --- 0.52693 0.53794 0.58331 0.695971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D14 D16 D13 D18 1 0.28772 0.27691 0.27424 0.26343 0.26151 D15 D47 D28 D26 D45 1 0.25071 -0.24205 -0.22849 -0.22577 -0.22007 RFO step: Lambda0=1.212593144D-09 Lambda=-3.38131137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126854 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68552 -0.00014 0.00000 0.00007 0.00006 2.68559 R2 2.61637 0.00025 0.00000 -0.00003 -0.00003 2.61633 R3 2.06118 0.00000 0.00000 0.00000 0.00000 2.06117 R4 2.66067 -0.00266 0.00000 -0.00005 -0.00005 2.66063 R5 2.75929 -0.00097 0.00000 -0.00002 -0.00002 2.75927 R6 2.69301 -0.00023 0.00000 0.00004 0.00004 2.69305 R7 2.73998 -0.00190 0.00000 0.00033 0.00033 2.74031 R8 2.61451 0.00017 0.00000 -0.00002 -0.00002 2.61449 R9 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R10 2.65815 0.00044 0.00000 0.00002 0.00002 2.65818 R11 2.05954 0.00000 0.00000 -0.00001 -0.00001 2.05954 R12 2.05526 0.00000 0.00000 0.00001 0.00001 2.05526 R13 2.92063 0.00047 0.00000 -0.00032 -0.00032 2.92031 R14 2.74328 0.00002 0.00000 -0.00012 -0.00012 2.74316 R15 4.53534 -0.05862 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06853 0.00000 0.00000 0.00000 3.77945 R17 2.06140 0.00002 0.00000 -0.00001 -0.00001 2.06139 R18 2.05716 0.00004 0.00000 0.00011 0.00011 2.05727 R19 2.03405 -0.00001 0.00000 0.00002 0.00002 2.03407 R20 2.03617 -0.00001 0.00000 -0.00012 -0.00012 2.03605 A1 2.11774 -0.00058 0.00000 0.00000 0.00000 2.11774 A2 2.08587 0.00029 0.00000 0.00001 0.00001 2.08588 A3 2.07954 0.00029 0.00000 -0.00001 -0.00001 2.07954 A4 2.09050 0.00045 0.00000 0.00003 0.00003 2.09053 A5 1.94852 0.00266 0.00000 -0.00019 -0.00019 1.94832 A6 2.24286 -0.00309 0.00000 0.00019 0.00019 2.24305 A7 2.05178 0.00099 0.00000 -0.00003 -0.00003 2.05175 A8 2.20853 -0.00433 0.00000 0.00019 0.00019 2.20872 A9 2.02219 0.00335 0.00000 -0.00015 -0.00015 2.02204 A10 2.13116 -0.00078 0.00000 0.00003 0.00003 2.13120 A11 2.06078 0.00039 0.00000 -0.00003 -0.00002 2.06075 A12 2.09124 0.00039 0.00000 -0.00001 -0.00001 2.09123 A13 2.09163 -0.00007 0.00000 -0.00001 -0.00001 2.09162 A14 2.10239 0.00004 0.00000 0.00002 0.00002 2.10241 A15 2.08915 0.00004 0.00000 -0.00001 -0.00001 2.08915 A16 2.08291 0.00002 0.00000 0.00000 0.00000 2.08291 A17 2.10460 -0.00001 0.00000 0.00001 0.00001 2.10460 A18 2.09568 -0.00001 0.00000 -0.00001 -0.00001 2.09567 A19 2.03196 -0.00219 0.00000 0.00086 0.00086 2.03282 A20 1.61319 0.00458 0.00000 0.00071 0.00071 1.61390 A21 1.77529 0.00237 0.00000 0.00021 0.00021 1.77549 A22 1.96076 0.00251 0.00000 0.00136 0.00136 1.96212 A23 1.98448 0.00060 0.00000 0.00046 0.00045 1.98493 A24 2.06700 -0.00075 0.00000 0.00034 0.00034 2.06734 A25 2.07809 0.00072 0.00000 0.00027 0.00027 2.07836 A26 1.58143 0.00071 0.00000 -0.00049 -0.00049 1.58094 A27 1.52836 -0.00120 0.00000 -0.00049 -0.00049 1.52787 A28 2.05132 -0.00002 0.00000 -0.00044 -0.00044 2.05088 A29 1.97456 -0.00181 0.00000 0.00033 0.00033 1.97489 A30 2.04380 0.00145 0.00000 -0.00034 -0.00034 2.04346 A31 2.02575 -0.00089 0.00000 0.00007 0.00007 2.02582 A32 1.71541 -0.00061 0.00000 -0.00056 -0.00056 1.71485 A33 1.65825 0.00189 0.00000 0.00059 0.00059 1.65884 A34 1.98002 -0.00014 0.00000 0.00003 0.00003 1.98005 D1 0.03362 -0.00053 0.00000 -0.00056 -0.00056 0.03306 D2 -3.05763 -0.00076 0.00000 -0.00110 -0.00110 -3.05873 D3 -3.11680 -0.00017 0.00000 -0.00054 -0.00054 -3.11734 D4 0.07514 -0.00041 0.00000 -0.00108 -0.00108 0.07406 D5 -0.00637 -0.00004 0.00000 0.00007 0.00007 -0.00630 D6 3.13680 0.00017 0.00000 0.00000 0.00000 3.13680 D7 -3.13917 -0.00039 0.00000 0.00005 0.00005 -3.13911 D8 0.00400 -0.00018 0.00000 -0.00002 -0.00002 0.00398 D9 -0.03774 0.00081 0.00000 0.00069 0.00069 -0.03705 D10 3.06239 0.00093 0.00000 0.00097 0.00097 3.06335 D11 3.04404 0.00129 0.00000 0.00133 0.00133 3.04537 D12 -0.13902 0.00141 0.00000 0.00160 0.00160 -0.13742 D13 -2.87105 0.00164 0.00000 -0.00152 -0.00152 -2.87257 D14 1.58775 0.00077 0.00000 -0.00140 -0.00140 1.58635 D15 -1.10807 0.00090 0.00000 -0.00170 -0.00170 -1.10977 D16 0.32639 0.00123 0.00000 -0.00211 -0.00211 0.32427 D17 -1.49800 0.00036 0.00000 -0.00200 -0.00200 -1.49999 D18 2.08937 0.00049 0.00000 -0.00229 -0.00229 2.08707 D19 0.01670 -0.00060 0.00000 -0.00039 -0.00039 0.01632 D20 -3.12914 -0.00026 0.00000 -0.00028 -0.00028 -3.12943 D21 -3.08787 -0.00053 0.00000 -0.00064 -0.00064 -3.08850 D22 0.04947 -0.00019 0.00000 -0.00053 -0.00053 0.04894 D23 0.34017 0.00182 0.00000 -0.00118 -0.00118 0.33899 D24 2.31668 0.00067 0.00000 -0.00191 -0.00191 2.31477 D25 -1.55079 0.00115 0.00000 -0.00220 -0.00220 -1.55299 D26 -2.84228 0.00189 0.00000 -0.00091 -0.00091 -2.84319 D27 -0.86577 0.00074 0.00000 -0.00164 -0.00164 -0.86740 D28 1.54995 0.00122 0.00000 -0.00193 -0.00193 1.54802 D29 0.01004 0.00005 0.00000 -0.00009 -0.00009 0.00995 D30 -3.13646 0.00020 0.00000 -0.00004 -0.00004 -3.13650 D31 -3.12723 -0.00029 0.00000 -0.00019 -0.00019 -3.12742 D32 0.00946 -0.00014 0.00000 -0.00015 -0.00015 0.00931 D33 -0.01530 0.00029 0.00000 0.00025 0.00025 -0.01506 D34 3.12472 0.00007 0.00000 0.00032 0.00032 3.12504 D35 3.13116 0.00014 0.00000 0.00020 0.00020 3.13136 D36 -0.01200 -0.00007 0.00000 0.00027 0.00027 -0.01173 D37 -0.82602 0.00239 0.00000 -0.00283 -0.00283 -0.82885 D38 0.99543 0.00708 0.00000 -0.00208 -0.00208 0.99335 D39 -0.83461 0.00195 0.00000 0.00198 0.00198 -0.83263 D40 -3.00322 0.00145 0.00000 0.00257 0.00257 -3.00065 D41 1.27968 0.00132 0.00000 0.00251 0.00251 1.28219 D42 1.21832 0.00122 0.00000 0.00309 0.00309 1.22140 D43 -0.95030 0.00073 0.00000 0.00368 0.00368 -0.94662 D44 -2.95058 0.00060 0.00000 0.00361 0.00361 -2.94697 D45 -1.01251 0.00162 0.00000 0.00286 0.00286 -1.00966 D46 1.11058 0.00132 0.00000 0.00312 0.00312 1.11370 D47 -3.12130 0.00128 0.00000 0.00270 0.00270 -3.11859 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005855 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-1.547757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212602 1.172242 0.070016 2 6 0 -0.922157 0.612585 -0.132982 3 6 0 -0.780431 -0.779414 -0.289680 4 6 0 -1.956950 -1.577330 -0.189414 5 6 0 -3.204736 -1.022867 0.033623 6 6 0 -3.339050 0.371945 0.156563 7 1 0 -2.320080 2.253217 0.168124 8 1 0 -1.855126 -2.657734 -0.297904 9 1 0 -4.086291 -1.659077 0.110405 10 1 0 -4.320257 0.812982 0.316537 11 16 0 2.422477 -0.224735 -0.107238 12 8 0 1.875627 1.028760 -0.826852 13 8 0 2.406008 -0.196519 1.344012 14 6 0 0.121303 1.632591 -0.080035 15 1 0 0.591222 1.845887 0.881012 16 1 0 0.127569 2.422534 -0.829126 17 6 0 0.444369 -1.494044 -0.592978 18 1 0 0.666583 -2.361226 0.004696 19 1 0 0.669921 -1.624608 -1.638415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421152 0.000000 3 C 2.447336 1.407943 0.000000 4 C 2.773592 2.422748 1.425103 0.000000 5 C 2.409182 2.812939 2.457854 1.383526 0.000000 6 C 1.384504 2.446041 2.841002 2.414452 1.406647 7 H 1.090726 2.176356 3.431757 3.864297 3.396091 8 H 3.864178 3.404793 2.164052 1.090601 2.145727 9 H 3.395395 3.902746 3.444210 2.151899 1.089861 10 H 2.152220 3.433557 3.928561 3.399235 2.166741 11 S 4.844266 3.447947 3.255699 4.584282 5.685277 12 O 4.187908 2.912431 3.257713 4.678320 5.546140 13 O 4.982783 3.729992 3.627962 4.826327 5.820689 14 C 2.383600 1.460145 2.583572 3.825531 4.257570 15 H 2.995487 2.199894 3.184989 4.399705 4.832919 16 H 2.801444 2.205098 3.371637 4.555586 4.870254 17 C 3.822060 2.552818 1.450111 2.436418 3.732372 18 H 4.558439 3.374404 2.163940 2.745013 4.096236 19 H 4.364635 3.131465 2.153360 3.000381 4.262718 6 7 8 9 10 6 C 0.000000 7 H 2.139537 0.000000 8 H 3.404045 4.954877 0.000000 9 H 2.164613 4.292886 2.478331 0.000000 10 H 1.087599 2.469213 4.301194 2.491647 0.000000 11 S 5.798345 5.357977 4.924807 6.668490 6.835269 12 O 5.347090 4.482547 5.271484 6.606616 6.304196 13 O 5.893970 5.451590 5.187556 6.768368 6.878767 14 C 3.690427 2.531227 4.728702 5.345576 4.533926 15 H 4.259621 3.024865 5.258998 5.895568 5.050560 16 H 4.146558 2.648427 5.479270 5.941286 4.866864 17 C 4.284623 4.718414 2.594017 4.587904 5.371336 18 H 4.851638 5.499087 2.557050 4.805621 5.919579 19 H 4.824937 5.219312 3.039767 5.067653 5.887747 11 12 13 14 15 11 S 0.000000 12 O 1.545360 0.000000 13 O 1.451617 2.548581 0.000000 14 C 2.957329 2.000000 3.254755 0.000000 15 H 2.935576 2.287836 2.771144 1.090840 0.000000 16 H 3.577115 2.235691 4.095516 1.088662 1.863349 17 C 2.400000 2.909938 3.046889 3.184860 3.653677 18 H 2.767722 3.693950 3.083070 4.031759 4.298070 19 H 2.715805 3.025346 3.734743 3.652242 4.289293 16 17 18 19 16 H 0.000000 17 C 3.936460 0.000000 18 H 4.885709 1.076382 0.000000 19 H 4.162745 1.077431 1.800675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.040167 1.344326 0.113081 2 6 0 -0.786149 0.706255 -0.086860 3 6 0 -0.725622 -0.695502 -0.203983 4 6 0 -1.944254 -1.421689 -0.067948 5 6 0 -3.155737 -0.790660 0.151729 6 6 0 -3.209116 0.612508 0.234949 7 1 0 -2.084880 2.432052 0.180440 8 1 0 -1.905280 -2.508820 -0.145642 9 1 0 -4.071005 -1.372998 0.256441 10 1 0 -4.161677 1.113298 0.392141 11 16 0 2.505597 -0.319666 -0.071518 12 8 0 2.022127 0.941776 -0.821957 13 8 0 2.508373 -0.248775 1.378365 14 6 0 0.314122 1.666090 -0.074903 15 1 0 0.807027 1.879781 0.874472 16 1 0 0.356150 2.432485 -0.846951 17 6 0 0.452843 -1.487367 -0.498926 18 1 0 0.632686 -2.348255 0.121661 19 1 0 0.657910 -1.660654 -1.542370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1815116 0.6192746 0.5335329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8594082663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000071 -0.000070 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470608193683E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004353 -0.000003178 0.000005348 2 6 -0.000008694 -0.000020365 -0.000009883 3 6 0.000008051 -0.000012998 -0.000012882 4 6 0.000004749 0.000001145 0.000006741 5 6 -0.000001158 0.000001162 -0.000000454 6 6 0.000000048 -0.000001756 0.000000818 7 1 -0.000001117 0.000000394 -0.000000571 8 1 -0.000000266 -0.000000088 -0.000000052 9 1 0.000000127 -0.000000071 0.000000011 10 1 -0.000000273 0.000000231 -0.000000657 11 16 -0.049216090 -0.031574389 -0.012085474 12 8 -0.061964776 0.021321980 0.026384580 13 8 -0.000000409 -0.000000512 -0.000000802 14 6 0.061947402 -0.021331672 -0.026370621 15 1 0.000017046 0.000016420 -0.000002135 16 1 0.000019767 0.000010472 -0.000003095 17 6 0.049205505 0.031595375 0.012093508 18 1 -0.000003518 -0.000003807 -0.000003797 19 1 -0.000002040 0.000001657 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.061964776 RMS 0.017325200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068538615 RMS 0.009088523 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00390 0.00104 0.00508 0.01111 0.01213 Eigenvalues --- 0.01652 0.01720 0.01996 0.02444 0.02618 Eigenvalues --- 0.02773 0.02932 0.03018 0.03166 0.03847 Eigenvalues --- 0.04312 0.05403 0.06099 0.06821 0.07204 Eigenvalues --- 0.08155 0.08971 0.09559 0.10845 0.10920 Eigenvalues --- 0.11137 0.11472 0.13731 0.15144 0.15591 Eigenvalues --- 0.16995 0.19709 0.24154 0.24198 0.24659 Eigenvalues --- 0.25296 0.25753 0.26383 0.26556 0.27661 Eigenvalues --- 0.28112 0.36095 0.45507 0.45915 0.50359 Eigenvalues --- 0.52694 0.53794 0.58283 0.695961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D16 D14 D18 D13 1 0.28970 0.28165 0.27927 0.27268 0.27121 D47 D15 D45 D46 D26 1 -0.26665 0.26224 -0.24944 -0.24266 -0.22121 RFO step: Lambda0=1.708958112D-08 Lambda=-1.87117938D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031495 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 -0.00015 0.00000 0.00000 0.00000 2.68558 R2 2.61633 0.00026 0.00000 0.00001 0.00001 2.61634 R3 2.06117 0.00000 0.00000 0.00000 0.00000 2.06118 R4 2.66063 -0.00268 0.00000 0.00001 0.00001 2.66064 R5 2.75927 -0.00099 0.00000 0.00000 0.00000 2.75928 R6 2.69305 -0.00025 0.00000 -0.00001 -0.00001 2.69305 R7 2.74031 -0.00202 0.00000 -0.00004 -0.00004 2.74027 R8 2.61449 0.00017 0.00000 0.00001 0.00001 2.61449 R9 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R10 2.65818 0.00043 0.00000 -0.00001 -0.00001 2.65817 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05526 0.00000 0.00000 0.00000 0.00000 2.05527 R13 2.92031 0.00047 0.00000 0.00000 0.00000 2.92031 R14 2.74316 0.00000 0.00000 0.00001 0.00001 2.74317 R15 4.53534 -0.05863 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06854 0.00000 0.00000 0.00000 3.77945 R17 2.06139 0.00001 0.00000 0.00003 0.00003 2.06142 R18 2.05727 0.00001 0.00000 0.00004 0.00004 2.05732 R19 2.03407 0.00000 0.00000 0.00000 0.00000 2.03407 R20 2.03605 0.00000 0.00000 0.00003 0.00003 2.03608 A1 2.11774 -0.00058 0.00000 0.00001 0.00001 2.11774 A2 2.08588 0.00029 0.00000 0.00000 0.00000 2.08588 A3 2.07954 0.00029 0.00000 -0.00001 -0.00001 2.07953 A4 2.09053 0.00044 0.00000 0.00000 0.00000 2.09052 A5 1.94832 0.00266 0.00000 0.00007 0.00007 1.94839 A6 2.24305 -0.00308 0.00000 -0.00007 -0.00007 2.24299 A7 2.05175 0.00100 0.00000 -0.00001 -0.00001 2.05175 A8 2.20872 -0.00432 0.00000 0.00002 0.00002 2.20874 A9 2.02204 0.00333 0.00000 -0.00001 -0.00001 2.02203 A10 2.13120 -0.00078 0.00000 0.00001 0.00001 2.13120 A11 2.06075 0.00039 0.00000 0.00000 0.00000 2.06075 A12 2.09123 0.00039 0.00000 -0.00001 -0.00001 2.09122 A13 2.09162 -0.00008 0.00000 0.00000 0.00000 2.09162 A14 2.10241 0.00004 0.00000 0.00000 0.00000 2.10240 A15 2.08915 0.00004 0.00000 0.00001 0.00001 2.08915 A16 2.08291 0.00002 0.00000 0.00000 0.00000 2.08291 A17 2.10460 -0.00001 0.00000 0.00000 0.00000 2.10460 A18 2.09567 -0.00001 0.00000 0.00001 0.00001 2.09567 A19 2.03282 -0.00219 0.00000 -0.00003 -0.00003 2.03279 A20 1.61390 0.00456 0.00000 -0.00004 -0.00004 1.61386 A21 1.77549 0.00232 0.00000 -0.00005 -0.00005 1.77545 A22 1.96212 0.00252 0.00000 -0.00007 -0.00007 1.96205 A23 1.98493 0.00058 0.00000 -0.00010 -0.00010 1.98483 A24 2.06734 -0.00076 0.00000 0.00017 0.00017 2.06752 A25 2.07836 0.00069 0.00000 0.00018 0.00018 2.07853 A26 1.58094 0.00073 0.00000 -0.00007 -0.00007 1.58087 A27 1.52787 -0.00117 0.00000 -0.00010 -0.00010 1.52777 A28 2.05088 0.00001 0.00000 -0.00026 -0.00026 2.05062 A29 1.97489 -0.00179 0.00000 0.00009 0.00009 1.97498 A30 2.04346 0.00144 0.00000 0.00003 0.00003 2.04350 A31 2.02582 -0.00088 0.00000 -0.00006 -0.00006 2.02575 A32 1.71485 -0.00061 0.00000 0.00006 0.00006 1.71491 A33 1.65884 0.00187 0.00000 -0.00003 -0.00003 1.65881 A34 1.98005 -0.00014 0.00000 -0.00007 -0.00007 1.97999 D1 0.03306 -0.00052 0.00000 0.00009 0.00009 0.03315 D2 -3.05873 -0.00076 0.00000 0.00019 0.00019 -3.05854 D3 -3.11734 -0.00017 0.00000 0.00007 0.00007 -3.11727 D4 0.07406 -0.00040 0.00000 0.00017 0.00017 0.07423 D5 -0.00630 -0.00004 0.00000 -0.00003 -0.00003 -0.00633 D6 3.13680 0.00018 0.00000 -0.00003 -0.00003 3.13677 D7 -3.13911 -0.00039 0.00000 -0.00001 -0.00001 -3.13913 D8 0.00398 -0.00018 0.00000 -0.00001 -0.00001 0.00397 D9 -0.03705 0.00080 0.00000 -0.00009 -0.00009 -0.03714 D10 3.06335 0.00092 0.00000 -0.00010 -0.00010 3.06325 D11 3.04537 0.00129 0.00000 -0.00020 -0.00020 3.04516 D12 -0.13742 0.00141 0.00000 -0.00021 -0.00021 -0.13763 D13 -2.87257 0.00163 0.00000 0.00059 0.00059 -2.87199 D14 1.58635 0.00075 0.00000 0.00064 0.00064 1.58699 D15 -1.10977 0.00090 0.00000 0.00049 0.00049 -1.10928 D16 0.32427 0.00123 0.00000 0.00069 0.00069 0.32496 D17 -1.49999 0.00035 0.00000 0.00075 0.00075 -1.49924 D18 2.08707 0.00050 0.00000 0.00060 0.00060 2.08767 D19 0.01632 -0.00060 0.00000 0.00004 0.00004 0.01636 D20 -3.12943 -0.00026 0.00000 0.00003 0.00003 -3.12939 D21 -3.08850 -0.00053 0.00000 0.00005 0.00005 -3.08846 D22 0.04894 -0.00019 0.00000 0.00004 0.00004 0.04897 D23 0.33899 0.00181 0.00000 -0.00034 -0.00034 0.33864 D24 2.31477 0.00067 0.00000 -0.00017 -0.00017 2.31460 D25 -1.55299 0.00115 0.00000 -0.00032 -0.00032 -1.55331 D26 -2.84319 0.00188 0.00000 -0.00035 -0.00035 -2.84354 D27 -0.86740 0.00074 0.00000 -0.00017 -0.00017 -0.86758 D28 1.54802 0.00123 0.00000 -0.00033 -0.00033 1.54769 D29 0.00995 0.00005 0.00000 0.00001 0.00001 0.00996 D30 -3.13650 0.00020 0.00000 0.00001 0.00001 -3.13649 D31 -3.12742 -0.00029 0.00000 0.00003 0.00003 -3.12740 D32 0.00931 -0.00014 0.00000 0.00002 0.00002 0.00934 D33 -0.01506 0.00029 0.00000 -0.00002 -0.00002 -0.01507 D34 3.12504 0.00007 0.00000 -0.00002 -0.00002 3.12502 D35 3.13136 0.00014 0.00000 -0.00002 -0.00002 3.13134 D36 -0.01173 -0.00008 0.00000 -0.00002 -0.00002 -0.01176 D37 -0.82885 0.00241 0.00000 0.00017 0.00017 -0.82868 D38 0.99335 0.00706 0.00000 0.00009 0.00009 0.99344 D39 -0.83263 0.00194 0.00000 0.00032 0.00032 -0.83230 D40 -3.00065 0.00145 0.00000 0.00020 0.00020 -3.00045 D41 1.28219 0.00132 0.00000 0.00027 0.00027 1.28246 D42 1.22140 0.00122 0.00000 0.00027 0.00027 1.22168 D43 -0.94662 0.00072 0.00000 0.00015 0.00015 -0.94647 D44 -2.94697 0.00059 0.00000 0.00022 0.00022 -2.94675 D45 -1.00966 0.00161 0.00000 -0.00060 -0.00060 -1.01026 D46 1.11370 0.00130 0.00000 -0.00047 -0.00047 1.11323 D47 -3.11859 0.00129 0.00000 -0.00073 -0.00073 -3.11932 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-4.128644D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3845 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = -0.0027 ! ! R5 R(2,14) 1.4601 -DE/DX = -0.001 ! ! R6 R(3,4) 1.4251 -DE/DX = -0.0003 ! ! R7 R(3,17) 1.4501 -DE/DX = -0.002 ! ! R8 R(4,5) 1.3835 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4066 -DE/DX = 0.0004 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0876 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5454 -DE/DX = 0.0005 ! ! R14 R(11,13) 1.4516 -DE/DX = 0.0 ! ! R15 R(11,17) 2.4 -DE/DX = -0.0586 ! ! R16 R(12,14) 2.0 -DE/DX = -0.0685 ! ! R17 R(14,15) 1.0908 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0887 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0764 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0774 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3374 -DE/DX = -0.0006 ! ! A2 A(2,1,7) 119.5122 -DE/DX = 0.0003 ! ! A3 A(6,1,7) 119.1486 -DE/DX = 0.0003 ! ! A4 A(1,2,3) 119.7784 -DE/DX = 0.0004 ! ! A5 A(1,2,14) 111.6308 -DE/DX = 0.0027 ! ! A6 A(3,2,14) 128.5175 -DE/DX = -0.0031 ! ! A7 A(2,3,4) 117.5568 -DE/DX = 0.001 ! ! A8 A(2,3,17) 126.5504 -DE/DX = -0.0043 ! ! A9 A(4,3,17) 115.8544 -DE/DX = 0.0033 ! ! A10 A(3,4,5) 122.1086 -DE/DX = -0.0008 ! ! A11 A(3,4,8) 118.0725 -DE/DX = 0.0004 ! ! A12 A(5,4,8) 119.8185 -DE/DX = 0.0004 ! ! A13 A(4,5,6) 119.8411 -DE/DX = -0.0001 ! ! A14 A(4,5,9) 120.459 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.6994 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3421 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5849 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0729 -DE/DX = 0.0 ! ! A19 A(12,11,13) 116.4721 -DE/DX = -0.0022 ! ! A20 A(12,11,17) 92.4694 -DE/DX = 0.0046 ! ! A21 A(13,11,17) 101.7282 -DE/DX = 0.0023 ! ! A22 A(11,12,14) 112.421 -DE/DX = 0.0025 ! ! A23 A(2,14,12) 113.7281 -DE/DX = 0.0006 ! ! A24 A(2,14,15) 118.45 -DE/DX = -0.0008 ! ! A25 A(2,14,16) 119.0811 -DE/DX = 0.0007 ! ! A26 A(12,14,15) 90.5812 -DE/DX = 0.0007 ! ! A27 A(12,14,16) 87.5405 -DE/DX = -0.0012 ! ! A28 A(15,14,16) 117.5067 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.1526 -DE/DX = -0.0018 ! ! A30 A(3,17,18) 117.0818 -DE/DX = 0.0014 ! ! A31 A(3,17,19) 116.0707 -DE/DX = -0.0009 ! ! A32 A(11,17,18) 98.2535 -DE/DX = -0.0006 ! ! A33 A(11,17,19) 95.0445 -DE/DX = 0.0019 ! ! A34 A(18,17,19) 113.4487 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 1.8943 -DE/DX = -0.0005 ! ! D2 D(6,1,2,14) -175.2524 -DE/DX = -0.0008 ! ! D3 D(7,1,2,3) -178.6103 -DE/DX = -0.0002 ! ! D4 D(7,1,2,14) 4.2431 -DE/DX = -0.0004 ! ! D5 D(2,1,6,5) -0.3607 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7255 -DE/DX = 0.0002 ! ! D7 D(7,1,6,5) -179.858 -DE/DX = -0.0004 ! ! D8 D(7,1,6,10) 0.2282 -DE/DX = -0.0002 ! ! D9 D(1,2,3,4) -2.1226 -DE/DX = 0.0008 ! ! D10 D(1,2,3,17) 175.5171 -DE/DX = 0.0009 ! ! D11 D(14,2,3,4) 174.4867 -DE/DX = 0.0013 ! ! D12 D(14,2,3,17) -7.8735 -DE/DX = 0.0014 ! ! D13 D(1,2,14,12) -164.5862 -DE/DX = 0.0016 ! ! D14 D(1,2,14,15) 90.891 -DE/DX = 0.0008 ! ! D15 D(1,2,14,16) -63.5852 -DE/DX = 0.0009 ! ! D16 D(3,2,14,12) 18.5794 -DE/DX = 0.0012 ! ! D17 D(3,2,14,15) -85.9434 -DE/DX = 0.0003 ! ! D18 D(3,2,14,16) 119.5804 -DE/DX = 0.0005 ! ! D19 D(2,3,4,5) 0.9349 -DE/DX = -0.0006 ! ! D20 D(2,3,4,8) -179.3029 -DE/DX = -0.0003 ! ! D21 D(17,3,4,5) -176.9583 -DE/DX = -0.0005 ! ! D22 D(17,3,4,8) 2.804 -DE/DX = -0.0002 ! ! D23 D(2,3,17,11) 19.4225 -DE/DX = 0.0018 ! ! D24 D(2,3,17,18) 132.6266 -DE/DX = 0.0007 ! ! D25 D(2,3,17,19) -88.9795 -DE/DX = 0.0012 ! ! D26 D(4,3,17,11) -162.9028 -DE/DX = 0.0019 ! ! D27 D(4,3,17,18) -49.6986 -DE/DX = 0.0007 ! ! D28 D(4,3,17,19) 88.6953 -DE/DX = 0.0012 ! ! D29 D(3,4,5,6) 0.5701 -DE/DX = 0.0001 ! ! D30 D(3,4,5,9) -179.7082 -DE/DX = 0.0002 ! ! D31 D(8,4,5,6) -179.1881 -DE/DX = -0.0003 ! ! D32 D(8,4,5,9) 0.5336 -DE/DX = -0.0001 ! ! D33 D(4,5,6,1) -0.8626 -DE/DX = 0.0003 ! ! D34 D(4,5,6,10) 179.0516 -DE/DX = 0.0001 ! ! D35 D(9,5,6,1) 179.4135 -DE/DX = 0.0001 ! ! D36 D(9,5,6,10) -0.6722 -DE/DX = -0.0001 ! ! D37 D(13,11,12,14) -47.4895 -DE/DX = 0.0024 ! ! D38 D(17,11,12,14) 56.915 -DE/DX = 0.0071 ! ! D39 D(12,11,17,3) -47.7059 -DE/DX = 0.0019 ! ! D40 D(12,11,17,18) -171.9245 -DE/DX = 0.0014 ! ! D41 D(12,11,17,19) 73.4642 -DE/DX = 0.0013 ! ! D42 D(13,11,17,3) 69.9812 -DE/DX = 0.0012 ! ! D43 D(13,11,17,18) -54.2374 -DE/DX = 0.0007 ! ! D44 D(13,11,17,19) -168.8487 -DE/DX = 0.0006 ! ! D45 D(11,12,14,2) -57.849 -DE/DX = 0.0016 ! ! D46 D(11,12,14,15) 63.8103 -DE/DX = 0.0013 ! ! D47 D(11,12,14,16) -178.6821 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212602 1.172242 0.070016 2 6 0 -0.922157 0.612585 -0.132982 3 6 0 -0.780431 -0.779414 -0.289680 4 6 0 -1.956950 -1.577330 -0.189414 5 6 0 -3.204736 -1.022867 0.033623 6 6 0 -3.339050 0.371945 0.156563 7 1 0 -2.320080 2.253217 0.168124 8 1 0 -1.855126 -2.657734 -0.297904 9 1 0 -4.086291 -1.659077 0.110405 10 1 0 -4.320257 0.812982 0.316537 11 16 0 2.422477 -0.224735 -0.107238 12 8 0 1.875627 1.028760 -0.826852 13 8 0 2.406008 -0.196519 1.344012 14 6 0 0.121303 1.632591 -0.080035 15 1 0 0.591222 1.845887 0.881012 16 1 0 0.127569 2.422534 -0.829126 17 6 0 0.444369 -1.494044 -0.592978 18 1 0 0.666583 -2.361226 0.004696 19 1 0 0.669921 -1.624608 -1.638415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421152 0.000000 3 C 2.447336 1.407943 0.000000 4 C 2.773592 2.422748 1.425103 0.000000 5 C 2.409182 2.812939 2.457854 1.383526 0.000000 6 C 1.384504 2.446041 2.841002 2.414452 1.406647 7 H 1.090726 2.176356 3.431757 3.864297 3.396091 8 H 3.864178 3.404793 2.164052 1.090601 2.145727 9 H 3.395395 3.902746 3.444210 2.151899 1.089861 10 H 2.152220 3.433557 3.928561 3.399235 2.166741 11 S 4.844266 3.447947 3.255699 4.584282 5.685277 12 O 4.187908 2.912431 3.257713 4.678320 5.546140 13 O 4.982783 3.729992 3.627962 4.826327 5.820689 14 C 2.383600 1.460145 2.583572 3.825531 4.257570 15 H 2.995487 2.199894 3.184989 4.399705 4.832919 16 H 2.801444 2.205098 3.371637 4.555586 4.870254 17 C 3.822060 2.552818 1.450111 2.436418 3.732372 18 H 4.558439 3.374404 2.163940 2.745013 4.096236 19 H 4.364635 3.131465 2.153360 3.000381 4.262718 6 7 8 9 10 6 C 0.000000 7 H 2.139537 0.000000 8 H 3.404045 4.954877 0.000000 9 H 2.164613 4.292886 2.478331 0.000000 10 H 1.087599 2.469213 4.301194 2.491647 0.000000 11 S 5.798345 5.357977 4.924807 6.668490 6.835269 12 O 5.347090 4.482547 5.271484 6.606616 6.304196 13 O 5.893970 5.451590 5.187556 6.768368 6.878767 14 C 3.690427 2.531227 4.728702 5.345576 4.533926 15 H 4.259621 3.024865 5.258998 5.895568 5.050560 16 H 4.146558 2.648427 5.479270 5.941286 4.866864 17 C 4.284623 4.718414 2.594017 4.587904 5.371336 18 H 4.851638 5.499087 2.557050 4.805621 5.919579 19 H 4.824937 5.219312 3.039767 5.067653 5.887747 11 12 13 14 15 11 S 0.000000 12 O 1.545360 0.000000 13 O 1.451617 2.548581 0.000000 14 C 2.957329 2.000000 3.254755 0.000000 15 H 2.935576 2.287836 2.771144 1.090840 0.000000 16 H 3.577115 2.235691 4.095516 1.088662 1.863349 17 C 2.400000 2.909938 3.046889 3.184860 3.653677 18 H 2.767722 3.693950 3.083070 4.031759 4.298070 19 H 2.715805 3.025346 3.734743 3.652242 4.289293 16 17 18 19 16 H 0.000000 17 C 3.936460 0.000000 18 H 4.885709 1.076382 0.000000 19 H 4.162745 1.077431 1.800675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.040167 1.344326 0.113081 2 6 0 -0.786149 0.706255 -0.086860 3 6 0 -0.725622 -0.695502 -0.203983 4 6 0 -1.944254 -1.421689 -0.067948 5 6 0 -3.155737 -0.790660 0.151729 6 6 0 -3.209116 0.612508 0.234949 7 1 0 -2.084880 2.432052 0.180440 8 1 0 -1.905280 -2.508820 -0.145642 9 1 0 -4.071005 -1.372998 0.256441 10 1 0 -4.161677 1.113298 0.392141 11 16 0 2.505597 -0.319666 -0.071518 12 8 0 2.022127 0.941776 -0.821957 13 8 0 2.508373 -0.248775 1.378365 14 6 0 0.314122 1.666090 -0.074903 15 1 0 0.807027 1.879781 0.874472 16 1 0 0.356150 2.432485 -0.846951 17 6 0 0.452843 -1.487367 -0.498926 18 1 0 0.632686 -2.348255 0.121661 19 1 0 0.657910 -1.660654 -1.542370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1815116 0.6192746 0.5335329 ********************************************************************** 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 -- -1.15017 -1.10649 -1.03490 -1.01044 -0.98579 Alpha occ. eigenvalues -- -0.90137 -0.84079 -0.78401 -0.76246 -0.71729 Alpha occ. eigenvalues -- -0.63397 -0.59496 -0.58943 -0.58110 -0.55567 Alpha occ. eigenvalues -- -0.53214 -0.52349 -0.52150 -0.51559 -0.50206 Alpha occ. eigenvalues -- -0.46973 -0.46013 -0.45310 -0.43666 -0.42192 Alpha occ. eigenvalues -- -0.37366 -0.36525 -0.35040 -0.29290 Alpha virt. eigenvalues -- -0.05156 -0.00550 -0.00215 0.01260 0.03214 Alpha virt. eigenvalues -- 0.07195 0.08731 0.11754 0.14758 0.15720 Alpha virt. eigenvalues -- 0.16612 0.17271 0.17554 0.17685 0.18232 Alpha virt. eigenvalues -- 0.18493 0.20051 0.20382 0.21661 0.22218 Alpha virt. eigenvalues -- 0.22759 0.23062 0.23800 0.23937 0.24873 Alpha virt. eigenvalues -- 0.25012 0.26080 0.28510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.722680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257722 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208308 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863295 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845334 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.821747 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.684175 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.801174 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845548 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849314 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.671917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828905 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828765 Mulliken charges: 1 1 C -0.085476 2 C -0.256640 3 C 0.277320 4 C -0.257722 5 C -0.064554 6 C -0.208308 7 H 0.136705 8 H 0.164974 9 H 0.142752 10 H 0.154666 11 S 1.178253 12 O -0.684175 13 O -0.672174 14 C 0.198826 15 H 0.154452 16 H 0.150686 17 C -0.671917 18 H 0.171095 19 H 0.171235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051229 2 C -0.256640 3 C 0.277320 4 C -0.092748 5 C 0.078198 6 C -0.053642 11 S 1.178253 12 O -0.684175 13 O -0.672174 14 C 0.503965 17 C -0.329587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7144 Y= 1.2854 Z= -1.5289 Tot= 2.6323 N-N= 3.338594082663D+02 E-N=-5.966637451397D+02 KE=-3.402617351007D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-201 8|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2126019349,1.1 722420648,0.070016014|C,-0.9221571216,0.6125851452,-0.1329817618|C,-0. 7804312632,-0.7794141818,-0.2896795468|C,-1.9569495604,-1.5773302032,- 0.1894142591|C,-3.2047356709,-1.0228666986,0.0336228369|C,-3.339050164 7,0.3719453802,0.1565626331|H,-2.3200802442,2.2532171764,0.1681236797| H,-1.8551264709,-2.6577337405,-0.2979042104|H,-4.0862905276,-1.6590765 593,0.1104052591|H,-4.3202573138,0.8129815971,0.3165373262|S,2.4224765 902,-0.2247346178,-0.1072377764|O,1.875626963,1.0287598797,-0.82685229 88|O,2.4060079865,-0.1965188871,1.3440120012|C,0.1213030035,1.63259084 23,-0.0800353193|H,0.5912219162,1.845886586,0.8810122856|H,0.127569440 4,2.4225339098,-0.8291259033|C,0.4443692452,-1.4940444205,-0.592978449 6|H,0.6665830238,-2.3612261265,0.0046962118|H,0.6699211033,-1.62460766 61,-1.6384145919||Version=EM64W-G09RevD.01|State=1-A|HF=0.0470608|RMSD =4.129e-009|RMSF=1.733e-002|Dipole=-0.6959484,0.484073,-0.5948558|PG=C 01 [X(C8H8O2S1)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:10:00 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2126019349,1.1722420648,0.070016014 C,0,-0.9221571216,0.6125851452,-0.1329817618 C,0,-0.7804312632,-0.7794141818,-0.2896795468 C,0,-1.9569495604,-1.5773302032,-0.1894142591 C,0,-3.2047356709,-1.0228666986,0.0336228369 C,0,-3.3390501647,0.3719453802,0.1565626331 H,0,-2.3200802442,2.2532171764,0.1681236797 H,0,-1.8551264709,-2.6577337405,-0.2979042104 H,0,-4.0862905276,-1.6590765593,0.1104052591 H,0,-4.3202573138,0.8129815971,0.3165373262 S,0,2.4224765902,-0.2247346178,-0.1072377764 O,0,1.875626963,1.0287598797,-0.8268522988 O,0,2.4060079865,-0.1965188871,1.3440120012 C,0,0.1213030035,1.6325908423,-0.0800353193 H,0,0.5912219162,1.845886586,0.8810122856 H,0,0.1275694404,2.4225339098,-0.8291259033 C,0,0.4443692452,-1.4940444205,-0.5929784496 H,0,0.6665830238,-2.3612261265,0.0046962118 H,0,0.6699211033,-1.6246076661,-1.6384145919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3845 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4601 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4251 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4501 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3835 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4066 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5454 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4516 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R16 R(12,14) 2.0 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0764 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0774 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3374 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5122 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.1486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7784 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 111.6308 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 128.5175 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5568 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 126.5504 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 115.8544 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1086 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.0725 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.8185 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8411 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.459 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.6994 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3421 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.5849 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0729 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 116.4721 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 92.4694 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 101.7282 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 112.421 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 113.7281 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 118.45 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 119.0811 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 90.5812 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 87.5405 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.5067 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.1526 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 117.0818 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 116.0707 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 98.2535 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 95.0445 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.4487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.8943 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -175.2524 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.6103 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 4.2431 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3607 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7255 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.858 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2282 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.1226 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 175.5171 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 174.4867 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) -7.8735 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) -164.5862 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 90.891 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -63.5852 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) 18.5794 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -85.9434 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 119.5804 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.9349 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.3029 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) -176.9583 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) 2.804 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 19.4225 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 132.6266 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -88.9795 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -162.9028 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -49.6986 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 88.6953 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.5701 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7082 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.1881 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.5336 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.8626 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.0516 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4135 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.6722 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) -47.4895 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) 56.915 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -47.7059 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -171.9245 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 73.4642 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) 69.9812 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -54.2374 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -168.8487 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) -57.849 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 63.8103 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -178.6821 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 -2.212602 1.172242 0.070016 2 6 0 -0.922157 0.612585 -0.132982 3 6 0 -0.780431 -0.779414 -0.289680 4 6 0 -1.956950 -1.577330 -0.189414 5 6 0 -3.204736 -1.022867 0.033623 6 6 0 -3.339050 0.371945 0.156563 7 1 0 -2.320080 2.253217 0.168124 8 1 0 -1.855126 -2.657734 -0.297904 9 1 0 -4.086291 -1.659077 0.110405 10 1 0 -4.320257 0.812982 0.316537 11 16 0 2.422477 -0.224735 -0.107238 12 8 0 1.875627 1.028760 -0.826852 13 8 0 2.406008 -0.196519 1.344012 14 6 0 0.121303 1.632591 -0.080035 15 1 0 0.591222 1.845887 0.881012 16 1 0 0.127569 2.422534 -0.829126 17 6 0 0.444369 -1.494044 -0.592978 18 1 0 0.666583 -2.361226 0.004696 19 1 0 0.669921 -1.624608 -1.638415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421152 0.000000 3 C 2.447336 1.407943 0.000000 4 C 2.773592 2.422748 1.425103 0.000000 5 C 2.409182 2.812939 2.457854 1.383526 0.000000 6 C 1.384504 2.446041 2.841002 2.414452 1.406647 7 H 1.090726 2.176356 3.431757 3.864297 3.396091 8 H 3.864178 3.404793 2.164052 1.090601 2.145727 9 H 3.395395 3.902746 3.444210 2.151899 1.089861 10 H 2.152220 3.433557 3.928561 3.399235 2.166741 11 S 4.844266 3.447947 3.255699 4.584282 5.685277 12 O 4.187908 2.912431 3.257713 4.678320 5.546140 13 O 4.982783 3.729992 3.627962 4.826327 5.820689 14 C 2.383600 1.460145 2.583572 3.825531 4.257570 15 H 2.995487 2.199894 3.184989 4.399705 4.832919 16 H 2.801444 2.205098 3.371637 4.555586 4.870254 17 C 3.822060 2.552818 1.450111 2.436418 3.732372 18 H 4.558439 3.374404 2.163940 2.745013 4.096236 19 H 4.364635 3.131465 2.153360 3.000381 4.262718 6 7 8 9 10 6 C 0.000000 7 H 2.139537 0.000000 8 H 3.404045 4.954877 0.000000 9 H 2.164613 4.292886 2.478331 0.000000 10 H 1.087599 2.469213 4.301194 2.491647 0.000000 11 S 5.798345 5.357977 4.924807 6.668490 6.835269 12 O 5.347090 4.482547 5.271484 6.606616 6.304196 13 O 5.893970 5.451590 5.187556 6.768368 6.878767 14 C 3.690427 2.531227 4.728702 5.345576 4.533926 15 H 4.259621 3.024865 5.258998 5.895568 5.050560 16 H 4.146558 2.648427 5.479270 5.941286 4.866864 17 C 4.284623 4.718414 2.594017 4.587904 5.371336 18 H 4.851638 5.499087 2.557050 4.805621 5.919579 19 H 4.824937 5.219312 3.039767 5.067653 5.887747 11 12 13 14 15 11 S 0.000000 12 O 1.545360 0.000000 13 O 1.451617 2.548581 0.000000 14 C 2.957329 2.000000 3.254755 0.000000 15 H 2.935576 2.287836 2.771144 1.090840 0.000000 16 H 3.577115 2.235691 4.095516 1.088662 1.863349 17 C 2.400000 2.909938 3.046889 3.184860 3.653677 18 H 2.767722 3.693950 3.083070 4.031759 4.298070 19 H 2.715805 3.025346 3.734743 3.652242 4.289293 16 17 18 19 16 H 0.000000 17 C 3.936460 0.000000 18 H 4.885709 1.076382 0.000000 19 H 4.162745 1.077431 1.800675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.040167 1.344326 0.113081 2 6 0 -0.786149 0.706255 -0.086860 3 6 0 -0.725622 -0.695502 -0.203983 4 6 0 -1.944254 -1.421689 -0.067948 5 6 0 -3.155737 -0.790660 0.151729 6 6 0 -3.209116 0.612508 0.234949 7 1 0 -2.084880 2.432052 0.180440 8 1 0 -1.905280 -2.508820 -0.145642 9 1 0 -4.071005 -1.372998 0.256441 10 1 0 -4.161677 1.113298 0.392141 11 16 0 2.505597 -0.319666 -0.071518 12 8 0 2.022127 0.941776 -0.821957 13 8 0 2.508373 -0.248775 1.378365 14 6 0 0.314122 1.666090 -0.074903 15 1 0 0.807027 1.879781 0.874472 16 1 0 0.356150 2.432485 -0.846951 17 6 0 0.452843 -1.487367 -0.498926 18 1 0 0.632686 -2.348255 0.121661 19 1 0 0.657910 -1.660654 -1.542370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1815116 0.6192746 0.5335329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8594082663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\ENDO_TS_OPT_PM6_1.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) = 0.470608193696E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0014 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=3.30D-01 Max=5.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.21D-02 Max=6.65D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.72D-02 Max=2.41D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=5.97D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.04D-03 Max=2.51D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.58D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.73D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.15D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.25D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=3.36D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=6.06D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.31D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=3.10D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=7.36D-09 Max=7.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 119.30 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 -- -1.15017 -1.10649 -1.03490 -1.01044 -0.98579 Alpha occ. eigenvalues -- -0.90137 -0.84079 -0.78401 -0.76246 -0.71729 Alpha occ. eigenvalues -- -0.63397 -0.59496 -0.58943 -0.58110 -0.55567 Alpha occ. eigenvalues -- -0.53214 -0.52349 -0.52150 -0.51559 -0.50206 Alpha occ. eigenvalues -- -0.46973 -0.46013 -0.45310 -0.43666 -0.42192 Alpha occ. eigenvalues -- -0.37366 -0.36525 -0.35040 -0.29290 Alpha virt. eigenvalues -- -0.05156 -0.00550 -0.00215 0.01260 0.03214 Alpha virt. eigenvalues -- 0.07195 0.08731 0.11754 0.14758 0.15720 Alpha virt. eigenvalues -- 0.16612 0.17271 0.17554 0.17685 0.18232 Alpha virt. eigenvalues -- 0.18493 0.20051 0.20382 0.21661 0.22218 Alpha virt. eigenvalues -- 0.22759 0.23062 0.23800 0.23937 0.24873 Alpha virt. eigenvalues -- 0.25012 0.26080 0.28510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.722680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257722 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208308 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863295 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845334 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.821747 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.684175 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.801174 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845548 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849314 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.671917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828905 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828765 Mulliken charges: 1 1 C -0.085476 2 C -0.256640 3 C 0.277320 4 C -0.257722 5 C -0.064554 6 C -0.208308 7 H 0.136705 8 H 0.164974 9 H 0.142752 10 H 0.154666 11 S 1.178253 12 O -0.684175 13 O -0.672174 14 C 0.198826 15 H 0.154452 16 H 0.150686 17 C -0.671917 18 H 0.171095 19 H 0.171235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051228 2 C -0.256640 3 C 0.277320 4 C -0.092748 5 C 0.078198 6 C -0.053642 11 S 1.178253 12 O -0.684175 13 O -0.672174 14 C 0.503965 17 C -0.329587 APT charges: 1 1 C 0.024343 2 C -0.399330 3 C 0.480961 4 C -0.452633 5 C 0.019806 6 C -0.373911 7 H 0.159623 8 H 0.203423 9 H 0.180231 10 H 0.205187 11 S 1.488940 12 O -0.922212 13 O -0.756565 14 C 0.477191 15 H 0.081827 16 H 0.144583 17 C -0.901763 18 H 0.151328 19 H 0.188968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183966 2 C -0.399330 3 C 0.480961 4 C -0.249210 5 C 0.200037 6 C -0.168724 11 S 1.488940 12 O -0.922212 13 O -0.756565 14 C 0.703601 17 C -0.561467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7144 Y= 1.2854 Z= -1.5289 Tot= 2.6323 N-N= 3.338594082663D+02 E-N=-5.966637451428D+02 KE=-3.402617351032D+01 Exact polarizability: 187.538 9.908 117.464 3.345 5.567 52.887 Approx polarizability: 129.996 5.445 107.865 0.032 3.190 48.415 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 --- -365.8414 -75.8472 -0.0342 -0.0218 0.0322 16.3012 Low frequencies --- 42.1926 60.8246 79.7170 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1286.5713754 151.3104708 31.5093648 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 -- -365.8373 -41.0501 61.1300 Red. masses -- 13.0057 5.8487 5.9059 Frc consts -- 1.0256 0.0058 0.0130 IR Inten -- 106.5212 81.2584 2.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.01 0.04 -0.02 0.07 0.08 -0.02 0.18 2 6 -0.13 0.01 0.05 -0.01 -0.09 -0.07 0.05 0.00 -0.02 3 6 -0.05 -0.01 0.00 -0.11 -0.09 -0.10 0.05 0.01 -0.09 4 6 -0.08 0.00 0.01 -0.15 -0.02 -0.01 0.06 0.00 -0.07 5 6 -0.06 -0.02 0.01 -0.10 0.05 0.04 0.07 -0.02 0.04 6 6 -0.11 -0.01 0.01 0.00 0.05 0.08 0.08 -0.03 0.19 7 1 -0.18 0.01 -0.04 0.11 -0.02 0.13 0.09 -0.02 0.30 8 1 -0.05 0.00 -0.02 -0.21 -0.02 -0.01 0.05 0.00 -0.16 9 1 -0.06 -0.03 0.02 -0.14 0.11 0.05 0.07 -0.02 0.03 10 1 -0.13 -0.04 0.00 0.04 0.11 0.12 0.10 -0.04 0.32 11 16 0.18 0.04 0.00 0.16 0.12 0.10 -0.06 -0.04 0.07 12 8 0.59 -0.22 -0.20 -0.07 0.01 0.06 0.10 -0.07 -0.10 13 8 -0.02 0.04 -0.01 0.16 -0.01 0.08 -0.35 0.15 0.07 14 6 -0.45 0.19 0.24 0.02 -0.09 -0.20 0.03 0.02 -0.17 15 1 0.06 -0.18 0.05 -0.16 0.19 -0.17 0.03 0.19 -0.21 16 1 -0.09 0.03 0.11 0.01 -0.23 -0.34 0.05 -0.13 -0.33 17 6 -0.18 -0.04 -0.05 -0.21 -0.14 -0.18 0.05 0.03 -0.16 18 1 -0.04 0.01 -0.06 -0.19 -0.22 -0.33 -0.02 -0.09 -0.30 19 1 -0.05 0.05 -0.02 0.05 0.20 -0.17 0.10 0.20 -0.18 4 5 6 A A A Frequencies -- 101.2341 149.2386 209.4936 Red. masses -- 3.8780 3.5571 2.7458 Frc consts -- 0.0234 0.0467 0.0710 IR Inten -- 6.5069 24.2981 3.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.17 0.07 -0.01 -0.09 0.01 -0.01 0.13 2 6 -0.01 0.03 -0.09 0.05 -0.07 0.01 0.02 -0.01 0.16 3 6 0.02 0.02 -0.01 -0.02 -0.08 0.00 0.02 -0.01 0.14 4 6 0.07 -0.01 0.21 -0.04 -0.02 0.05 0.02 -0.01 0.16 5 6 0.06 -0.03 0.19 -0.01 0.04 0.05 -0.02 0.00 -0.14 6 6 0.00 -0.02 -0.06 0.04 0.05 -0.05 -0.03 0.00 -0.17 7 1 -0.07 0.02 -0.32 0.11 0.00 -0.17 0.03 -0.02 0.26 8 1 0.11 -0.02 0.37 -0.09 -0.03 0.09 0.05 -0.02 0.29 9 1 0.09 -0.05 0.35 -0.03 0.08 0.12 -0.05 0.01 -0.33 10 1 -0.02 -0.03 -0.15 0.06 0.10 -0.10 -0.06 0.01 -0.38 11 16 -0.01 0.01 0.01 0.04 0.03 -0.02 0.00 -0.03 -0.01 12 8 0.04 0.07 0.09 -0.05 0.01 -0.03 -0.02 -0.04 -0.03 13 8 -0.10 -0.20 0.02 -0.14 0.19 -0.02 0.03 0.06 -0.01 14 6 -0.02 0.05 -0.03 0.11 -0.13 0.23 0.01 0.01 -0.02 15 1 -0.10 0.07 0.01 0.15 -0.48 0.30 0.03 0.18 -0.08 16 1 0.03 0.04 -0.03 0.07 0.15 0.52 -0.03 -0.13 -0.16 17 6 0.00 0.06 -0.18 -0.06 -0.09 -0.10 -0.01 0.04 -0.09 18 1 0.00 -0.09 -0.40 -0.01 -0.12 -0.17 -0.01 -0.16 -0.38 19 1 0.00 0.33 -0.23 -0.06 0.02 -0.11 -0.05 0.38 -0.16 7 8 9 A A A Frequencies -- 221.2343 310.4541 366.4215 Red. masses -- 5.2004 9.4487 9.3040 Frc consts -- 0.1500 0.5366 0.7360 IR Inten -- 24.0417 66.5403 67.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.08 -0.12 0.07 0.01 -0.16 0.01 0.07 2 6 0.07 -0.07 0.07 -0.09 0.12 0.03 -0.11 0.13 -0.07 3 6 0.01 -0.07 0.10 0.04 0.12 0.04 -0.06 0.14 -0.05 4 6 -0.04 -0.02 0.06 0.08 0.06 -0.03 0.01 0.05 0.05 5 6 -0.03 0.03 -0.08 0.04 -0.01 -0.04 -0.07 -0.07 0.00 6 6 0.04 0.04 -0.05 -0.07 -0.02 0.02 -0.15 -0.07 0.00 7 1 0.14 -0.03 0.14 -0.16 0.06 0.00 -0.22 -0.01 0.22 8 1 -0.07 -0.03 0.11 0.14 0.06 -0.06 0.11 0.05 0.16 9 1 -0.07 0.08 -0.20 0.08 -0.08 -0.08 -0.01 -0.15 -0.01 10 1 0.06 0.08 -0.12 -0.11 -0.10 0.05 -0.18 -0.13 0.01 11 16 0.06 0.13 -0.07 0.22 0.10 0.06 0.27 -0.19 -0.11 12 8 0.06 0.15 -0.01 -0.33 -0.29 -0.28 0.00 0.07 0.31 13 8 -0.27 -0.20 -0.06 -0.15 -0.22 0.07 -0.18 0.18 -0.10 14 6 0.01 0.01 -0.07 0.05 -0.08 0.03 0.11 -0.06 -0.09 15 1 0.01 0.19 -0.11 0.23 -0.38 0.01 -0.12 0.05 0.02 16 1 -0.10 -0.09 -0.17 0.03 0.13 0.24 0.28 -0.16 -0.17 17 6 -0.04 -0.15 0.14 0.08 0.16 0.04 -0.04 0.07 0.05 18 1 0.12 0.10 0.44 0.07 0.13 0.00 -0.10 0.21 0.27 19 1 -0.13 -0.47 0.19 0.11 0.25 0.04 -0.11 -0.18 0.08 10 11 12 A A A Frequencies -- 385.1310 402.9559 430.8858 Red. masses -- 5.0261 2.4822 4.0810 Frc consts -- 0.4392 0.2375 0.4464 IR Inten -- 16.7481 19.0844 6.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 0.00 -0.14 0.03 0.03 0.01 2 6 0.05 0.03 0.03 0.02 -0.05 0.18 -0.09 -0.14 -0.16 3 6 0.13 0.04 -0.10 0.03 -0.05 0.16 0.06 -0.14 -0.01 4 6 0.12 0.06 -0.01 -0.04 0.00 -0.14 0.00 -0.01 0.10 5 6 0.13 0.02 0.02 0.00 0.02 0.05 0.02 0.14 -0.12 6 6 0.05 0.03 -0.06 0.01 0.03 0.05 0.00 0.13 0.11 7 1 0.02 0.03 0.09 -0.02 0.02 -0.50 0.16 0.03 0.08 8 1 0.13 0.05 0.03 -0.12 0.03 -0.48 -0.12 -0.03 0.31 9 1 0.17 -0.02 0.10 -0.01 0.04 0.08 -0.04 0.19 -0.33 10 1 0.01 -0.01 -0.16 0.02 0.04 0.07 0.04 0.14 0.32 11 16 0.02 -0.03 -0.01 0.04 -0.02 -0.02 0.03 -0.03 -0.02 12 8 -0.20 -0.11 0.08 -0.04 0.00 0.05 -0.06 -0.02 0.07 13 8 -0.02 0.04 -0.01 -0.03 0.02 -0.02 -0.02 0.01 -0.02 14 6 -0.19 0.25 0.08 -0.05 0.02 -0.02 -0.23 -0.03 0.02 15 1 -0.21 0.41 0.05 -0.02 0.32 -0.11 -0.31 -0.12 0.08 16 1 -0.16 0.12 -0.05 -0.14 -0.18 -0.24 -0.15 0.02 0.07 17 6 -0.09 -0.29 -0.07 0.04 0.02 0.00 0.23 0.06 0.02 18 1 -0.20 -0.18 0.10 0.09 -0.11 -0.21 0.24 -0.04 -0.11 19 1 -0.04 -0.47 -0.01 -0.04 0.26 -0.06 0.26 0.18 0.00 13 14 15 A A A Frequencies -- 447.4899 554.2893 570.9885 Red. masses -- 2.6891 5.2676 5.6731 Frc consts -- 0.3173 0.9535 1.0897 IR Inten -- 2.9727 6.7275 3.4491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.10 0.17 0.06 0.02 -0.07 0.32 0.02 2 6 -0.03 -0.07 0.09 0.08 0.02 -0.10 -0.21 0.00 0.07 3 6 -0.01 -0.05 -0.15 -0.21 0.00 -0.02 -0.06 0.02 0.05 4 6 -0.04 0.01 -0.07 -0.12 -0.23 -0.02 0.12 -0.22 -0.03 5 6 0.01 0.05 0.17 -0.02 -0.11 0.02 0.30 0.03 -0.04 6 6 -0.06 0.06 -0.17 0.27 -0.07 -0.07 0.13 0.06 -0.01 7 1 0.09 -0.01 0.26 0.11 0.05 0.17 -0.04 0.31 -0.05 8 1 -0.10 0.01 -0.08 -0.03 -0.21 0.01 0.11 -0.21 -0.10 9 1 0.06 0.04 0.54 -0.14 0.12 0.14 0.22 0.12 -0.04 10 1 -0.09 0.10 -0.51 0.28 -0.02 -0.09 -0.02 -0.21 -0.03 11 16 0.01 0.00 0.00 0.04 -0.02 -0.02 -0.03 0.02 0.00 12 8 0.00 -0.01 -0.01 -0.07 -0.06 0.02 0.03 0.02 0.04 13 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 0.01 0.00 14 6 -0.04 -0.07 0.01 -0.07 0.17 0.06 -0.06 -0.23 -0.05 15 1 -0.04 0.07 -0.03 -0.19 0.24 0.10 -0.04 -0.23 -0.06 16 1 -0.07 -0.18 -0.11 0.00 0.14 0.03 0.00 -0.29 -0.11 17 6 0.13 0.08 0.00 -0.09 0.21 0.13 -0.13 -0.02 -0.03 18 1 0.14 0.18 0.16 -0.13 0.12 0.01 -0.02 0.10 0.11 19 1 0.19 -0.11 0.05 0.13 0.45 0.13 -0.30 -0.20 -0.03 16 17 18 A A A Frequencies -- 604.8551 658.2027 723.9485 Red. masses -- 1.7584 1.6647 1.7069 Frc consts -- 0.3790 0.4249 0.5271 IR Inten -- 5.8337 32.4719 35.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.02 -0.01 0.04 -0.02 0.02 -0.01 2 6 0.03 -0.02 0.11 0.00 0.00 -0.10 0.00 -0.01 0.10 3 6 -0.04 0.00 -0.09 0.01 -0.02 0.15 -0.03 -0.01 -0.09 4 6 -0.02 -0.02 0.07 -0.01 0.00 -0.04 -0.01 -0.04 0.01 5 6 -0.04 -0.01 -0.05 -0.01 0.00 0.04 0.01 0.01 -0.02 6 6 0.03 -0.01 0.05 0.01 0.00 -0.04 0.00 0.01 0.01 7 1 -0.01 0.00 -0.24 0.03 -0.02 0.20 -0.03 0.03 -0.12 8 1 0.02 -0.03 0.24 -0.05 0.01 -0.25 -0.01 -0.05 0.17 9 1 -0.07 0.03 -0.15 -0.01 0.01 0.08 -0.01 0.03 -0.01 10 1 0.06 0.02 0.14 0.00 0.03 -0.13 -0.01 -0.02 0.02 11 16 0.00 0.00 0.01 0.02 -0.02 0.01 0.03 -0.06 0.01 12 8 -0.02 -0.04 0.00 -0.01 0.01 0.01 -0.01 0.11 -0.04 13 8 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.00 0.03 14 6 0.00 0.01 0.02 -0.04 0.04 -0.08 -0.02 0.05 -0.07 15 1 0.06 0.17 -0.05 0.14 -0.29 -0.09 0.41 -0.20 -0.23 16 1 -0.07 -0.09 -0.09 -0.22 0.35 0.23 -0.55 0.38 0.25 17 6 0.02 0.09 -0.13 0.00 0.02 -0.08 0.01 -0.02 0.02 18 1 0.30 0.46 0.32 0.35 0.18 0.04 -0.22 -0.12 -0.04 19 1 -0.27 -0.48 -0.08 -0.50 -0.22 -0.14 0.24 0.06 0.05 19 20 21 A A A Frequencies -- 791.0251 801.9897 832.1226 Red. masses -- 1.1810 3.2196 6.1872 Frc consts -- 0.4354 1.2201 2.5242 IR Inten -- 76.9114 74.3746 29.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.03 -0.02 -0.01 -0.02 -0.27 0.00 2 6 0.00 0.00 -0.02 0.03 -0.01 0.05 0.10 -0.01 -0.03 3 6 0.00 0.01 -0.03 0.03 0.03 -0.03 -0.10 -0.05 -0.01 4 6 0.00 0.01 0.05 0.01 0.08 -0.01 0.07 -0.24 -0.02 5 6 -0.01 -0.01 0.05 -0.03 -0.03 -0.01 0.29 0.19 -0.02 6 6 0.02 -0.01 0.06 0.05 -0.02 -0.02 -0.29 0.15 0.06 7 1 -0.05 0.03 -0.41 0.03 -0.02 0.05 0.12 -0.24 -0.08 8 1 -0.05 0.04 -0.37 0.10 0.07 0.14 -0.13 -0.23 -0.06 9 1 -0.09 0.02 -0.51 0.01 -0.05 0.12 0.29 0.10 -0.13 10 1 -0.06 0.03 -0.58 0.09 0.02 0.11 -0.30 0.09 -0.05 11 16 0.00 0.00 0.00 -0.05 0.10 -0.03 -0.01 0.03 -0.01 12 8 0.00 -0.01 0.01 0.03 -0.20 0.21 0.01 -0.09 0.06 13 8 0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.01 0.00 -0.04 14 6 -0.01 0.00 -0.02 -0.04 -0.07 -0.09 0.11 0.12 -0.01 15 1 -0.04 -0.11 0.03 0.56 -0.45 -0.31 0.19 0.08 -0.04 16 1 0.05 0.06 0.05 -0.31 0.13 0.09 0.07 0.20 0.07 17 6 0.00 0.01 -0.01 -0.02 0.03 0.03 -0.14 0.11 0.04 18 1 -0.08 0.04 0.07 -0.09 -0.01 -0.03 -0.01 0.19 0.11 19 1 0.16 -0.03 0.04 0.13 0.11 0.05 -0.05 0.16 0.05 22 23 24 A A A Frequencies -- 875.3402 887.8440 939.7223 Red. masses -- 3.8180 1.3017 1.3780 Frc consts -- 1.7236 0.6045 0.7170 IR Inten -- 16.3630 0.2600 3.7713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.18 0.02 0.01 -0.01 0.09 -0.02 0.02 -0.10 2 6 -0.04 0.12 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 -0.01 -0.13 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 4 6 -0.09 -0.17 0.00 -0.02 0.01 -0.10 -0.01 0.00 -0.07 5 6 -0.08 -0.01 0.01 0.00 0.00 -0.05 0.01 -0.01 0.05 6 6 -0.05 0.00 0.01 0.01 0.00 0.05 0.01 0.00 0.10 7 1 -0.23 0.16 0.04 -0.06 0.03 -0.54 0.05 -0.02 0.49 8 1 -0.24 -0.17 0.01 0.10 -0.04 0.61 0.05 -0.02 0.32 9 1 -0.16 0.11 0.02 0.05 -0.02 0.30 -0.05 0.01 -0.33 10 1 -0.12 -0.12 0.02 -0.05 0.02 -0.32 -0.08 0.01 -0.48 11 16 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.16 0.17 -0.02 0.00 0.01 -0.02 0.02 -0.02 0.06 15 1 0.24 0.07 -0.04 -0.09 -0.05 0.05 0.22 0.20 -0.12 16 1 0.37 0.21 0.05 0.10 0.04 0.03 -0.24 -0.13 -0.10 17 6 0.18 -0.15 -0.05 0.01 -0.01 0.02 0.01 -0.01 0.03 18 1 0.40 -0.13 -0.10 0.09 -0.06 -0.09 0.07 -0.09 -0.11 19 1 0.26 -0.09 -0.04 -0.21 0.04 -0.04 -0.22 0.03 -0.04 25 26 27 A A A Frequencies -- 978.5511 983.1626 988.9343 Red. masses -- 1.4013 1.5259 1.4412 Frc consts -- 0.7906 0.8690 0.8304 IR Inten -- 12.5123 7.8469 2.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.02 0.01 0.00 0.00 0.02 0.09 2 6 -0.01 0.02 0.03 0.01 -0.01 -0.06 -0.01 0.02 -0.11 3 6 -0.02 -0.03 0.03 0.02 0.02 0.00 -0.01 -0.01 -0.01 4 6 0.04 0.03 0.02 -0.02 -0.04 0.09 0.02 0.02 0.01 5 6 -0.01 0.02 -0.08 -0.02 -0.01 -0.13 0.00 0.00 0.01 6 6 0.02 -0.03 0.08 0.00 0.02 0.08 -0.01 -0.01 -0.05 7 1 0.00 -0.02 0.22 0.02 0.01 0.00 -0.08 0.04 -0.33 8 1 0.01 0.03 -0.05 -0.06 0.00 -0.38 0.02 0.03 -0.09 9 1 0.10 -0.07 0.35 0.04 0.01 0.58 0.03 -0.05 -0.04 10 1 -0.02 0.03 -0.34 -0.07 0.00 -0.30 0.00 -0.05 0.17 11 16 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 8 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.02 0.02 -0.01 0.05 0.03 -0.03 0.10 15 1 -0.04 -0.09 0.03 0.15 0.18 -0.08 0.37 0.33 -0.20 16 1 0.10 0.03 0.02 -0.22 -0.09 -0.06 -0.44 -0.20 -0.14 17 6 -0.08 -0.04 -0.04 0.05 0.03 -0.01 -0.04 -0.04 0.01 18 1 0.42 0.29 0.25 -0.37 -0.13 -0.08 0.41 0.12 0.07 19 1 0.48 0.28 0.05 -0.14 -0.25 0.00 0.10 0.26 -0.01 28 29 30 A A A Frequencies -- 1020.0157 1052.9652 1078.5886 Red. masses -- 1.7331 1.9675 2.8499 Frc consts -- 1.0624 1.2852 1.9534 IR Inten -- 53.1315 45.2596 139.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.09 0.05 0.00 0.08 0.01 -0.01 2 6 0.03 -0.02 -0.06 0.08 -0.09 0.02 -0.10 0.05 0.01 3 6 0.06 0.03 0.15 0.06 0.08 -0.04 -0.08 -0.11 0.04 4 6 -0.06 -0.03 -0.08 -0.07 -0.01 0.03 0.08 0.06 -0.03 5 6 0.00 -0.04 0.03 0.01 -0.09 -0.01 -0.01 0.10 0.01 6 6 -0.01 0.04 -0.01 -0.01 0.09 0.01 0.00 -0.12 -0.01 7 1 0.06 0.01 0.00 0.18 0.05 0.04 -0.25 -0.01 0.01 8 1 0.08 -0.05 0.29 0.22 0.01 -0.10 -0.28 0.03 0.12 9 1 -0.08 0.08 -0.07 -0.07 0.03 0.01 0.17 -0.18 -0.02 10 1 -0.04 -0.03 0.03 -0.14 -0.16 0.02 0.07 0.03 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.10 12 8 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 -0.02 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.20 14 6 0.01 -0.02 0.02 0.05 -0.04 -0.04 0.06 -0.02 0.00 15 1 0.02 0.11 -0.02 -0.50 0.23 0.19 -0.35 0.39 0.10 16 1 -0.14 -0.02 0.00 -0.32 0.30 0.29 -0.38 0.25 0.24 17 6 -0.01 0.03 -0.12 -0.02 -0.02 0.03 0.01 0.03 -0.03 18 1 -0.42 0.19 0.29 0.32 0.07 0.01 -0.23 -0.02 0.01 19 1 0.64 -0.25 0.11 -0.08 0.22 -0.03 0.02 -0.21 0.03 31 32 33 A A A Frequencies -- 1103.8223 1160.9571 1168.7851 Red. masses -- 2.8449 1.3280 1.3416 Frc consts -- 2.0423 1.0546 1.0798 IR Inten -- 158.8580 3.1658 5.6605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.04 0.03 0.00 -0.02 -0.09 0.00 2 6 0.02 0.00 -0.01 -0.04 0.02 0.00 -0.04 0.07 0.01 3 6 0.05 0.04 -0.01 -0.02 0.00 0.01 0.02 0.07 0.00 4 6 -0.03 -0.04 0.00 0.05 -0.07 -0.01 0.01 -0.06 0.00 5 6 0.00 -0.03 0.00 -0.07 -0.05 0.01 0.00 0.04 0.00 6 6 0.01 0.04 0.00 -0.07 0.05 0.01 0.03 -0.02 0.00 7 1 0.09 -0.02 -0.01 0.25 0.05 -0.03 -0.39 -0.10 0.04 8 1 0.12 -0.03 -0.03 0.44 -0.05 -0.06 0.17 -0.04 -0.03 9 1 -0.12 0.17 0.03 0.14 -0.39 -0.04 -0.35 0.62 0.09 10 1 0.03 0.08 0.00 0.26 0.68 0.00 0.23 0.38 -0.01 11 16 0.01 -0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 13 8 0.00 -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.04 0.04 0.00 0.00 0.00 0.00 -0.05 0.00 15 1 0.48 -0.39 -0.16 -0.02 0.04 0.00 -0.14 0.05 0.04 16 1 0.45 -0.32 -0.30 -0.03 0.02 0.02 -0.17 0.01 0.04 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 18 1 0.11 0.03 -0.01 0.00 -0.03 -0.02 0.09 -0.02 -0.02 19 1 -0.03 -0.01 0.00 0.02 -0.03 0.00 0.03 0.02 -0.01 34 35 36 A A A Frequencies -- 1242.9893 1269.0191 1283.2315 Red. masses -- 1.2119 1.1422 1.1791 Frc consts -- 1.1032 1.0838 1.1439 IR Inten -- 5.6879 23.0988 33.6825 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 -0.02 0.00 0.00 0.03 0.01 0.00 2 6 -0.06 0.00 0.00 -0.07 -0.03 0.00 0.01 0.03 0.00 3 6 -0.06 -0.04 0.01 0.05 -0.01 -0.01 -0.01 0.01 0.00 4 6 0.05 0.02 -0.01 0.03 0.00 0.00 0.02 -0.02 0.00 5 6 -0.03 0.03 0.01 -0.01 -0.02 0.00 -0.03 0.01 0.00 6 6 -0.03 -0.02 0.00 0.01 -0.02 0.00 -0.03 -0.01 0.00 7 1 0.43 0.01 -0.06 0.30 0.01 -0.04 0.11 0.02 -0.02 8 1 0.60 0.04 -0.08 -0.24 -0.01 0.04 -0.04 -0.02 0.01 9 1 -0.24 0.36 0.06 -0.11 0.16 0.02 -0.03 0.02 0.01 10 1 -0.22 -0.39 0.01 0.08 0.13 0.00 -0.08 -0.10 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.04 0.05 0.01 15 1 0.04 0.09 -0.04 0.16 0.30 -0.16 -0.22 -0.44 0.25 16 1 0.05 0.05 0.04 0.26 0.18 0.20 -0.41 -0.26 -0.32 17 6 0.01 0.00 0.00 0.01 -0.03 -0.01 0.05 -0.05 -0.02 18 1 -0.01 -0.05 -0.06 -0.28 0.19 0.37 -0.23 0.14 0.31 19 1 0.04 -0.10 0.02 -0.25 0.40 -0.13 -0.18 0.32 -0.12 37 38 39 A A A Frequencies -- 1289.9458 1341.8579 1372.9367 Red. masses -- 1.1797 3.7749 4.4750 Frc consts -- 1.1565 4.0047 4.9699 IR Inten -- 27.1654 83.9782 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.10 -0.09 -0.02 0.17 0.15 -0.01 2 6 -0.06 0.05 0.01 0.08 0.22 0.01 0.20 0.09 0.00 3 6 0.03 0.06 0.00 -0.11 0.20 0.03 0.15 -0.07 -0.04 4 6 0.02 -0.01 0.00 -0.08 -0.10 0.01 0.22 -0.11 -0.04 5 6 0.00 -0.03 0.00 -0.03 0.07 0.01 -0.17 -0.08 0.02 6 6 0.00 -0.03 0.00 0.01 0.04 0.00 -0.21 0.03 0.03 7 1 0.65 0.01 -0.09 0.21 -0.06 -0.03 -0.33 0.13 0.04 8 1 -0.52 -0.03 0.07 -0.12 -0.08 0.01 -0.42 -0.13 0.06 9 1 -0.08 0.11 0.02 0.24 -0.39 -0.06 -0.38 0.28 0.07 10 1 0.06 0.07 0.00 -0.22 -0.42 0.01 -0.28 -0.14 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 0.02 0.01 0.00 -0.16 -0.18 -0.01 -0.11 -0.11 -0.01 15 1 -0.08 -0.07 0.07 0.00 0.29 -0.18 -0.06 0.05 -0.06 16 1 -0.15 -0.05 -0.06 0.14 0.09 0.25 0.04 0.00 0.09 17 6 -0.03 0.01 0.01 0.16 -0.13 -0.04 -0.11 0.08 0.04 18 1 0.24 -0.10 -0.23 0.02 -0.02 0.11 0.00 0.02 -0.06 19 1 0.16 -0.21 0.08 0.02 0.12 -0.09 -0.05 -0.03 0.05 40 41 42 A A A Frequencies -- 1450.2122 1524.4370 1619.4771 Red. masses -- 4.6213 4.9260 9.9735 Frc consts -- 5.7264 6.7447 15.4116 IR Inten -- 114.9898 85.9034 74.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.13 0.03 -0.15 0.06 0.03 -0.08 -0.16 0.01 2 6 0.29 0.00 -0.03 0.15 0.15 0.00 -0.01 0.50 0.05 3 6 -0.29 -0.04 0.05 0.24 -0.13 -0.05 0.04 -0.48 -0.05 4 6 0.04 0.15 0.00 -0.17 -0.10 0.02 -0.10 0.15 0.02 5 6 0.17 -0.08 -0.03 -0.03 0.28 0.02 0.15 -0.32 -0.04 6 6 -0.12 -0.15 0.01 0.01 -0.27 -0.02 0.13 0.33 0.00 7 1 0.31 0.12 -0.03 0.49 0.07 -0.07 0.15 -0.06 -0.03 8 1 -0.10 0.11 0.03 0.49 -0.03 -0.08 0.13 0.08 -0.01 9 1 -0.16 0.43 0.05 0.20 -0.16 -0.04 -0.04 0.03 0.01 10 1 0.22 0.51 0.00 0.17 0.12 -0.02 -0.02 -0.05 0.00 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.08 -0.05 0.00 -0.04 -0.06 -0.01 -0.03 -0.09 -0.01 15 1 -0.01 -0.03 -0.02 -0.09 -0.02 0.03 -0.17 0.02 0.06 16 1 0.05 -0.03 0.01 -0.08 -0.03 0.00 -0.18 -0.02 -0.01 17 6 0.10 -0.05 -0.03 -0.08 0.07 0.03 -0.04 0.06 0.01 18 1 -0.06 -0.03 0.03 -0.08 0.05 0.04 -0.17 0.05 0.11 19 1 0.03 -0.02 -0.03 -0.10 0.04 0.00 -0.13 0.04 -0.03 43 44 45 A A A Frequencies -- 1651.5732 2671.1665 2702.1223 Red. masses -- 10.1434 1.0979 1.0485 Frc consts -- 16.3015 4.6155 4.5106 IR Inten -- 75.7246 60.0838 114.4432 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.18 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.16 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.46 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.17 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.20 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.08 0.02 0.00 0.00 0.00 0.00 -0.04 0.00 8 1 0.11 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.24 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.02 0.23 0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 -0.01 0.08 -0.02 -0.06 0.02 15 1 0.00 0.02 -0.02 -0.42 -0.20 -0.76 0.20 0.08 0.41 16 1 -0.02 0.01 0.02 0.04 0.33 -0.30 0.04 0.63 -0.62 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 2729.1295 2743.3600 2747.7869 Red. masses -- 1.0979 1.0703 1.0698 Frc consts -- 4.8180 4.7461 4.7588 IR Inten -- 80.1266 57.1341 30.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.05 -0.03 0.01 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.01 0.00 -0.03 0.85 0.05 -0.02 0.43 0.03 8 1 0.00 0.05 0.00 -0.01 0.28 0.02 0.02 -0.51 -0.04 9 1 -0.01 -0.01 0.00 -0.23 -0.15 0.03 0.62 0.39 -0.07 10 1 0.00 0.00 0.00 0.30 -0.16 -0.05 -0.05 0.02 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 17 6 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.54 0.35 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.17 0.15 0.71 0.01 -0.01 -0.03 -0.01 0.01 0.04 49 50 51 A A A Frequencies -- 2756.1101 2766.1544 2777.8174 Red. masses -- 1.0714 1.0779 1.0466 Frc consts -- 4.7949 4.8595 4.7582 IR Inten -- 133.8742 179.0884 209.2152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 6 6 0.03 -0.02 -0.01 -0.06 0.03 0.01 0.00 0.00 0.00 7 1 0.00 0.09 0.01 0.01 -0.27 -0.02 0.00 -0.02 0.00 8 1 -0.03 0.74 0.05 -0.01 0.30 0.02 0.00 0.12 0.01 9 1 0.36 0.22 -0.04 0.36 0.23 -0.04 0.05 0.03 -0.01 10 1 -0.44 0.23 0.07 0.70 -0.36 -0.11 0.04 -0.02 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 18 1 0.01 -0.04 0.03 0.01 -0.06 0.04 -0.14 0.58 -0.44 19 1 0.02 -0.01 -0.08 0.02 -0.01 -0.07 -0.14 0.09 0.63 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 827.289302914.282603382.62421 X 0.99999 0.00089 -0.00451 Y -0.00080 0.99978 0.02074 Z 0.00453 -0.02074 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10470 0.02972 0.02561 Rotational constants (GHZ): 2.18151 0.61927 0.53353 2 imaginary frequencies ignored. Zero-point vibrational energy 339746.1 (Joules/Mol) 81.20126 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.95 145.65 214.72 301.41 318.31 (Kelvin) 446.67 527.20 554.12 579.76 619.95 643.84 797.50 821.52 870.25 947.01 1041.60 1138.11 1153.88 1197.24 1259.42 1277.41 1352.05 1407.92 1414.55 1422.85 1467.57 1514.98 1551.85 1588.15 1670.36 1681.62 1788.38 1825.83 1846.28 1855.94 1930.63 1975.35 2086.53 2193.32 2330.06 2376.24 3843.21 3887.75 3926.60 3947.08 3953.45 3965.42 3979.87 3996.65 Zero-point correction= 0.129402 (Hartree/Particle) Thermal correction to Energy= 0.138928 Thermal correction to Enthalpy= 0.139872 Thermal correction to Gibbs Free Energy= 0.094074 Sum of electronic and zero-point Energies= 0.176463 Sum of electronic and thermal Energies= 0.185989 Sum of electronic and thermal Enthalpies= 0.186933 Sum of electronic and thermal Free Energies= 0.141135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.179 36.756 96.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.479 Vibrational 85.401 30.794 24.647 Vibration 1 0.597 1.973 4.420 Vibration 2 0.604 1.948 3.430 Vibration 3 0.618 1.903 2.682 Vibration 4 0.642 1.826 2.048 Vibration 5 0.648 1.809 1.949 Vibration 6 0.699 1.654 1.360 Vibration 7 0.739 1.541 1.095 Vibration 8 0.754 1.502 1.019 Vibration 9 0.768 1.464 0.952 Vibration 10 0.792 1.403 0.856 Vibration 11 0.807 1.366 0.803 Vibration 12 0.910 1.130 0.535 Vibration 13 0.927 1.094 0.502 Vibration 14 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.536035D-43 -43.270807 -99.634714 Total V=0 0.177851D+17 16.250057 37.417139 Vib (Bot) 0.612508D-57 -57.212889 -131.737544 Vib (Bot) 1 0.337764D+01 0.528614 1.217178 Vib (Bot) 2 0.202677D+01 0.306805 0.706444 Vib (Bot) 3 0.135899D+01 0.133216 0.306740 Vib (Bot) 4 0.948270D+00 -0.023068 -0.053116 Vib (Bot) 5 0.893628D+00 -0.048843 -0.112465 Vib (Bot) 6 0.608924D+00 -0.215437 -0.496061 Vib (Bot) 7 0.498067D+00 -0.302713 -0.697021 Vib (Bot) 8 0.467774D+00 -0.329964 -0.759770 Vib (Bot) 9 0.441363D+00 -0.355204 -0.817887 Vib (Bot) 10 0.404094D+00 -0.393518 -0.906108 Vib (Bot) 11 0.384000D+00 -0.415669 -0.957113 Vib (Bot) 12 0.281957D+00 -0.549817 -1.266001 Vib (Bot) 13 0.269279D+00 -0.569798 -1.312008 Vib (Bot) 14 0.245635D+00 -0.609710 -1.403908 Vib (V=0) 0.203224D+03 2.307975 5.314309 Vib (V=0) 1 0.391445D+01 0.592671 1.364675 Vib (V=0) 2 0.258754D+01 0.412886 0.950706 Vib (V=0) 3 0.194805D+01 0.289600 0.666829 Vib (V=0) 4 0.157202D+01 0.196457 0.452358 Vib (V=0) 5 0.152400D+01 0.182984 0.421337 Vib (V=0) 6 0.128790D+01 0.109883 0.253014 Vib (V=0) 7 0.120574D+01 0.081254 0.187094 Vib (V=0) 8 0.118470D+01 0.073608 0.169489 Vib (V=0) 9 0.116693D+01 0.067046 0.154380 Vib (V=0) 10 0.114288D+01 0.058000 0.133549 Vib (V=0) 11 0.113044D+01 0.053248 0.122608 Vib (V=0) 12 0.107402D+01 0.031013 0.071409 Vib (V=0) 13 0.106790D+01 0.028531 0.065695 Vib (V=0) 14 0.105708D+01 0.024107 0.055509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.102228D+07 6.009568 13.837541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004354 -0.000003178 0.000005348 2 6 -0.000008693 -0.000020366 -0.000009884 3 6 0.000008054 -0.000012997 -0.000012883 4 6 0.000004747 0.000001145 0.000006741 5 6 -0.000001157 0.000001161 -0.000000453 6 6 0.000000049 -0.000001754 0.000000818 7 1 -0.000001117 0.000000394 -0.000000572 8 1 -0.000000266 -0.000000088 -0.000000052 9 1 0.000000127 -0.000000071 0.000000011 10 1 -0.000000273 0.000000231 -0.000000657 11 16 -0.049216090 -0.031574388 -0.012085474 12 8 -0.061964775 0.021321979 0.026384579 13 8 -0.000000409 -0.000000513 -0.000000803 14 6 0.061947400 -0.021331672 -0.026370620 15 1 0.000017046 0.000016420 -0.000002135 16 1 0.000019767 0.000010472 -0.000003095 17 6 0.049205504 0.031595374 0.012093508 18 1 -0.000003519 -0.000003806 -0.000003797 19 1 -0.000002039 0.000001657 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.061964775 RMS 0.017325200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068538614 RMS 0.009088523 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 --- -0.00447 0.00103 0.00484 0.01099 0.01209 Eigenvalues --- 0.01579 0.01757 0.02048 0.02483 0.02554 Eigenvalues --- 0.02783 0.02984 0.03184 0.03399 0.04009 Eigenvalues --- 0.04202 0.05759 0.05969 0.06270 0.06645 Eigenvalues --- 0.07588 0.08995 0.09878 0.10688 0.10913 Eigenvalues --- 0.11238 0.11354 0.13313 0.14977 0.15330 Eigenvalues --- 0.16723 0.23978 0.25013 0.25921 0.26126 Eigenvalues --- 0.26237 0.26558 0.27324 0.27594 0.28085 Eigenvalues --- 0.28156 0.38659 0.39868 0.48244 0.49720 Eigenvalues --- 0.51586 0.52077 0.56066 0.685251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D16 D14 D13 D18 1 0.27810 0.27703 0.27521 0.27414 0.26809 D15 D45 D28 D47 D46 1 0.26519 -0.24036 -0.23861 -0.23004 -0.22654 Angle between quadratic step and forces= 88.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033581 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 -0.00015 0.00000 0.00000 0.00000 2.68558 R2 2.61633 0.00026 0.00000 0.00001 0.00001 2.61634 R3 2.06117 0.00000 0.00000 0.00000 0.00000 2.06118 R4 2.66063 -0.00268 0.00000 0.00003 0.00003 2.66065 R5 2.75927 -0.00099 0.00000 0.00001 0.00001 2.75928 R6 2.69305 -0.00025 0.00000 -0.00001 -0.00001 2.69304 R7 2.74031 -0.00202 0.00000 -0.00003 -0.00003 2.74028 R8 2.61449 0.00017 0.00000 0.00001 0.00001 2.61449 R9 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R10 2.65818 0.00043 0.00000 -0.00001 -0.00001 2.65817 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05526 0.00000 0.00000 0.00000 0.00000 2.05527 R13 2.92031 0.00047 0.00000 0.00000 0.00000 2.92031 R14 2.74316 0.00000 0.00000 0.00001 0.00001 2.74317 R15 4.53534 -0.05863 0.00000 0.00000 0.00000 4.53534 R16 3.77945 -0.06854 0.00000 0.00000 0.00000 3.77945 R17 2.06139 0.00001 0.00000 0.00004 0.00004 2.06142 R18 2.05727 0.00001 0.00000 0.00004 0.00004 2.05732 R19 2.03407 0.00000 0.00000 0.00000 0.00000 2.03407 R20 2.03605 0.00000 0.00000 0.00002 0.00002 2.03607 A1 2.11774 -0.00058 0.00000 0.00001 0.00001 2.11775 A2 2.08588 0.00029 0.00000 0.00000 0.00000 2.08588 A3 2.07954 0.00029 0.00000 -0.00001 -0.00001 2.07953 A4 2.09053 0.00044 0.00000 -0.00002 -0.00002 2.09051 A5 1.94832 0.00266 0.00000 0.00007 0.00007 1.94840 A6 2.24305 -0.00308 0.00000 -0.00006 -0.00006 2.24299 A7 2.05175 0.00100 0.00000 0.00000 0.00000 2.05175 A8 2.20872 -0.00432 0.00000 -0.00001 -0.00001 2.20871 A9 2.02204 0.00333 0.00000 0.00001 0.00001 2.02205 A10 2.13120 -0.00078 0.00000 0.00001 0.00001 2.13120 A11 2.06075 0.00039 0.00000 0.00000 0.00000 2.06076 A12 2.09123 0.00039 0.00000 -0.00001 -0.00001 2.09122 A13 2.09162 -0.00008 0.00000 0.00000 0.00000 2.09162 A14 2.10241 0.00004 0.00000 0.00000 0.00000 2.10240 A15 2.08915 0.00004 0.00000 0.00001 0.00001 2.08915 A16 2.08291 0.00002 0.00000 0.00000 0.00000 2.08291 A17 2.10460 -0.00001 0.00000 0.00000 0.00000 2.10460 A18 2.09567 -0.00001 0.00000 0.00000 0.00000 2.09567 A19 2.03282 -0.00219 0.00000 -0.00007 -0.00007 2.03275 A20 1.61390 0.00456 0.00000 -0.00005 -0.00005 1.61384 A21 1.77549 0.00232 0.00000 -0.00002 -0.00002 1.77547 A22 1.96212 0.00252 0.00000 -0.00012 -0.00012 1.96199 A23 1.98493 0.00058 0.00000 -0.00012 -0.00012 1.98481 A24 2.06734 -0.00076 0.00000 0.00022 0.00022 2.06756 A25 2.07836 0.00069 0.00000 0.00015 0.00015 2.07851 A26 1.58094 0.00073 0.00000 -0.00011 -0.00011 1.58083 A27 1.52787 -0.00117 0.00000 -0.00009 -0.00009 1.52778 A28 2.05088 0.00001 0.00000 -0.00026 -0.00026 2.05061 A29 1.97489 -0.00179 0.00000 0.00007 0.00007 1.97496 A30 2.04346 0.00144 0.00000 0.00002 0.00002 2.04348 A31 2.02582 -0.00088 0.00000 -0.00009 -0.00009 2.02573 A32 1.71485 -0.00061 0.00000 0.00008 0.00008 1.71493 A33 1.65884 0.00187 0.00000 0.00001 0.00001 1.65885 A34 1.98005 -0.00014 0.00000 -0.00005 -0.00005 1.98000 D1 0.03306 -0.00052 0.00000 0.00014 0.00014 0.03320 D2 -3.05873 -0.00076 0.00000 0.00026 0.00026 -3.05847 D3 -3.11734 -0.00017 0.00000 0.00012 0.00012 -3.11721 D4 0.07406 -0.00040 0.00000 0.00024 0.00024 0.07430 D5 -0.00630 -0.00004 0.00000 -0.00002 -0.00002 -0.00632 D6 3.13680 0.00018 0.00000 -0.00002 -0.00002 3.13679 D7 -3.13911 -0.00039 0.00000 -0.00001 -0.00001 -3.13912 D8 0.00398 -0.00018 0.00000 0.00000 0.00000 0.00398 D9 -0.03705 0.00080 0.00000 -0.00017 -0.00017 -0.03722 D10 3.06335 0.00092 0.00000 -0.00020 -0.00020 3.06315 D11 3.04537 0.00129 0.00000 -0.00031 -0.00031 3.04506 D12 -0.13742 0.00141 0.00000 -0.00034 -0.00034 -0.13776 D13 -2.87257 0.00163 0.00000 0.00067 0.00067 -2.87190 D14 1.58635 0.00075 0.00000 0.00076 0.00076 1.58711 D15 -1.10977 0.00090 0.00000 0.00056 0.00056 -1.10921 D16 0.32427 0.00123 0.00000 0.00080 0.00080 0.32507 D17 -1.49999 0.00035 0.00000 0.00089 0.00089 -1.49910 D18 2.08707 0.00050 0.00000 0.00069 0.00069 2.08777 D19 0.01632 -0.00060 0.00000 0.00010 0.00010 0.01642 D20 -3.12943 -0.00026 0.00000 0.00008 0.00008 -3.12934 D21 -3.08850 -0.00053 0.00000 0.00012 0.00012 -3.08838 D22 0.04894 -0.00019 0.00000 0.00011 0.00011 0.04904 D23 0.33899 0.00181 0.00000 -0.00024 -0.00024 0.33875 D24 2.31477 0.00067 0.00000 -0.00007 -0.00007 2.31470 D25 -1.55299 0.00115 0.00000 -0.00024 -0.00024 -1.55323 D26 -2.84319 0.00188 0.00000 -0.00027 -0.00027 -2.84346 D27 -0.86740 0.00074 0.00000 -0.00009 -0.00009 -0.86750 D28 1.54802 0.00123 0.00000 -0.00027 -0.00027 1.54776 D29 0.00995 0.00005 0.00000 0.00002 0.00002 0.00997 D30 -3.13650 0.00020 0.00000 0.00001 0.00001 -3.13649 D31 -3.12742 -0.00029 0.00000 0.00003 0.00003 -3.12739 D32 0.00931 -0.00014 0.00000 0.00003 0.00003 0.00935 D33 -0.01506 0.00029 0.00000 -0.00006 -0.00006 -0.01511 D34 3.12504 0.00007 0.00000 -0.00006 -0.00006 3.12498 D35 3.13136 0.00014 0.00000 -0.00005 -0.00005 3.13130 D36 -0.01173 -0.00008 0.00000 -0.00006 -0.00006 -0.01179 D37 -0.82885 0.00241 0.00000 0.00023 0.00023 -0.82862 D38 0.99335 0.00706 0.00000 0.00017 0.00017 0.99352 D39 -0.83263 0.00194 0.00000 0.00022 0.00022 -0.83241 D40 -3.00065 0.00145 0.00000 0.00011 0.00011 -3.00054 D41 1.28219 0.00132 0.00000 0.00015 0.00015 1.28234 D42 1.22140 0.00122 0.00000 0.00013 0.00013 1.22153 D43 -0.94662 0.00072 0.00000 0.00002 0.00002 -0.94660 D44 -2.94697 0.00059 0.00000 0.00006 0.00006 -2.94691 D45 -1.00966 0.00161 0.00000 -0.00070 -0.00070 -1.01036 D46 1.11370 0.00130 0.00000 -0.00054 -0.00054 1.11316 D47 -3.11859 0.00129 0.00000 -0.00080 -0.00080 -3.11939 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.867347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3845 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4079 -DE/DX = -0.0027 ! ! R5 R(2,14) 1.4601 -DE/DX = -0.001 ! ! R6 R(3,4) 1.4251 -DE/DX = -0.0003 ! ! R7 R(3,17) 1.4501 -DE/DX = -0.002 ! ! R8 R(4,5) 1.3835 -DE/DX = 0.0002 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4066 -DE/DX = 0.0004 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0876 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5454 -DE/DX = 0.0005 ! ! R14 R(11,13) 1.4516 -DE/DX = 0.0 ! ! R15 R(11,17) 2.4 -DE/DX = -0.0586 ! ! R16 R(12,14) 2.0 -DE/DX = -0.0685 ! ! R17 R(14,15) 1.0908 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0887 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0764 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0774 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3374 -DE/DX = -0.0006 ! ! A2 A(2,1,7) 119.5122 -DE/DX = 0.0003 ! ! A3 A(6,1,7) 119.1486 -DE/DX = 0.0003 ! ! A4 A(1,2,3) 119.7784 -DE/DX = 0.0004 ! ! A5 A(1,2,14) 111.6308 -DE/DX = 0.0027 ! ! A6 A(3,2,14) 128.5175 -DE/DX = -0.0031 ! ! A7 A(2,3,4) 117.5568 -DE/DX = 0.001 ! ! A8 A(2,3,17) 126.5504 -DE/DX = -0.0043 ! ! A9 A(4,3,17) 115.8544 -DE/DX = 0.0033 ! ! A10 A(3,4,5) 122.1086 -DE/DX = -0.0008 ! ! A11 A(3,4,8) 118.0725 -DE/DX = 0.0004 ! ! A12 A(5,4,8) 119.8185 -DE/DX = 0.0004 ! ! A13 A(4,5,6) 119.8411 -DE/DX = -0.0001 ! ! A14 A(4,5,9) 120.459 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.6994 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3421 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5849 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0729 -DE/DX = 0.0 ! ! A19 A(12,11,13) 116.4721 -DE/DX = -0.0022 ! ! A20 A(12,11,17) 92.4694 -DE/DX = 0.0046 ! ! A21 A(13,11,17) 101.7282 -DE/DX = 0.0023 ! ! A22 A(11,12,14) 112.421 -DE/DX = 0.0025 ! ! A23 A(2,14,12) 113.7281 -DE/DX = 0.0006 ! ! A24 A(2,14,15) 118.45 -DE/DX = -0.0008 ! ! A25 A(2,14,16) 119.0811 -DE/DX = 0.0007 ! ! A26 A(12,14,15) 90.5812 -DE/DX = 0.0007 ! ! A27 A(12,14,16) 87.5405 -DE/DX = -0.0012 ! ! A28 A(15,14,16) 117.5067 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.1526 -DE/DX = -0.0018 ! ! A30 A(3,17,18) 117.0818 -DE/DX = 0.0014 ! ! A31 A(3,17,19) 116.0707 -DE/DX = -0.0009 ! ! A32 A(11,17,18) 98.2535 -DE/DX = -0.0006 ! ! A33 A(11,17,19) 95.0445 -DE/DX = 0.0019 ! ! A34 A(18,17,19) 113.4487 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 1.8943 -DE/DX = -0.0005 ! ! D2 D(6,1,2,14) -175.2524 -DE/DX = -0.0008 ! ! D3 D(7,1,2,3) -178.6103 -DE/DX = -0.0002 ! ! D4 D(7,1,2,14) 4.2431 -DE/DX = -0.0004 ! ! D5 D(2,1,6,5) -0.3607 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7255 -DE/DX = 0.0002 ! ! D7 D(7,1,6,5) -179.858 -DE/DX = -0.0004 ! ! D8 D(7,1,6,10) 0.2282 -DE/DX = -0.0002 ! ! D9 D(1,2,3,4) -2.1226 -DE/DX = 0.0008 ! ! D10 D(1,2,3,17) 175.5171 -DE/DX = 0.0009 ! ! D11 D(14,2,3,4) 174.4867 -DE/DX = 0.0013 ! ! D12 D(14,2,3,17) -7.8735 -DE/DX = 0.0014 ! ! D13 D(1,2,14,12) -164.5862 -DE/DX = 0.0016 ! ! D14 D(1,2,14,15) 90.891 -DE/DX = 0.0008 ! ! D15 D(1,2,14,16) -63.5852 -DE/DX = 0.0009 ! ! D16 D(3,2,14,12) 18.5794 -DE/DX = 0.0012 ! ! D17 D(3,2,14,15) -85.9434 -DE/DX = 0.0003 ! ! D18 D(3,2,14,16) 119.5804 -DE/DX = 0.0005 ! ! D19 D(2,3,4,5) 0.9349 -DE/DX = -0.0006 ! ! D20 D(2,3,4,8) -179.3029 -DE/DX = -0.0003 ! ! D21 D(17,3,4,5) -176.9583 -DE/DX = -0.0005 ! ! D22 D(17,3,4,8) 2.804 -DE/DX = -0.0002 ! ! D23 D(2,3,17,11) 19.4225 -DE/DX = 0.0018 ! ! D24 D(2,3,17,18) 132.6266 -DE/DX = 0.0007 ! ! D25 D(2,3,17,19) -88.9795 -DE/DX = 0.0012 ! ! D26 D(4,3,17,11) -162.9028 -DE/DX = 0.0019 ! ! D27 D(4,3,17,18) -49.6986 -DE/DX = 0.0007 ! ! D28 D(4,3,17,19) 88.6953 -DE/DX = 0.0012 ! ! D29 D(3,4,5,6) 0.5701 -DE/DX = 0.0001 ! ! D30 D(3,4,5,9) -179.7082 -DE/DX = 0.0002 ! ! D31 D(8,4,5,6) -179.1881 -DE/DX = -0.0003 ! ! D32 D(8,4,5,9) 0.5336 -DE/DX = -0.0001 ! ! D33 D(4,5,6,1) -0.8626 -DE/DX = 0.0003 ! ! D34 D(4,5,6,10) 179.0516 -DE/DX = 0.0001 ! ! D35 D(9,5,6,1) 179.4135 -DE/DX = 0.0001 ! ! D36 D(9,5,6,10) -0.6722 -DE/DX = -0.0001 ! ! D37 D(13,11,12,14) -47.4895 -DE/DX = 0.0024 ! ! D38 D(17,11,12,14) 56.915 -DE/DX = 0.0071 ! ! D39 D(12,11,17,3) -47.7059 -DE/DX = 0.0019 ! ! D40 D(12,11,17,18) -171.9245 -DE/DX = 0.0014 ! ! D41 D(12,11,17,19) 73.4642 -DE/DX = 0.0013 ! ! D42 D(13,11,17,3) 69.9812 -DE/DX = 0.0012 ! ! D43 D(13,11,17,18) -54.2374 -DE/DX = 0.0007 ! ! D44 D(13,11,17,19) -168.8487 -DE/DX = 0.0006 ! ! D45 D(11,12,14,2) -57.849 -DE/DX = 0.0016 ! ! D46 D(11,12,14,15) 63.8103 -DE/DX = 0.0013 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Tue Mar 13 15:10:04 2018.