Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6828. 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 08-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20533 0.82275 1.13073 C -0.67957 -1.55414 0.0544 C 0.57183 -0.37422 1.73024 H 1.306 -0.38546 2.53848 C 0.12119 -1.59768 1.1879 H 0.51465 -2.53774 1.56161 H -0.88415 -2.45403 -0.52853 H 0.62321 1.76371 1.49375 C -1.55963 -0.37669 -0.17978 C -1.05188 0.91391 0.35931 C -2.72979 -0.51461 -0.81771 H -3.41644 0.30281 -0.98883 H -3.08595 -1.45579 -1.21206 C -1.67731 2.08633 0.176 H -2.5988 2.19322 -0.37564 H -1.31625 3.02142 0.57614 O 0.7965 -1.00958 -1.35228 S 1.5264 0.16135 -0.84118 O 2.84174 0.21972 -0.284 Add virtual bond connecting atoms O17 and C2 Dist= 3.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1105 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4714 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9077 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.2188 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.4902 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.2119 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.6168 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 98.5604 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2133 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 89.3038 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 96.0006 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.4055 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.8027 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3351 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.0608 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.1496 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.1616 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.2992 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.6519 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.041 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.208 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.4596 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.5173 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.4452 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6752 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.4095 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 108.7088 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6269 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.3847 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.5803 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -160.901 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 26.9034 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -23.7218 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 155.9724 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 177.0535 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -3.2523 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0181 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.9108 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -29.3457 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 159.7254 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 72.6112 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -98.3178 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 30.5953 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -148.4243 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -165.1253 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 15.8552 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -72.8148 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 108.1656 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -50.7627 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) -172.2461 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 70.4583 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.2585 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.2805 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.0209 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.999 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -4.1084 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 176.2039 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 174.8738 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -4.814 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.2777 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.5438 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.6526 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.526 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.644 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) -0.4057 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 0.0248 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 179.2631 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 105.2 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205326 0.822749 1.130733 2 6 0 -0.679573 -1.554143 0.054403 3 6 0 0.571833 -0.374223 1.730241 4 1 0 1.306001 -0.385464 2.538484 5 6 0 0.121190 -1.597679 1.187897 6 1 0 0.514654 -2.537737 1.561613 7 1 0 -0.884148 -2.454026 -0.528527 8 1 0 0.623211 1.763713 1.493751 9 6 0 -1.559627 -0.376691 -0.179778 10 6 0 -1.051875 0.913912 0.359307 11 6 0 -2.729788 -0.514607 -0.817711 12 1 0 -3.416436 0.302808 -0.988834 13 1 0 -3.085954 -1.455793 -1.212062 14 6 0 -1.677307 2.086334 0.176004 15 1 0 -2.598800 2.193219 -0.375644 16 1 0 -1.316252 3.021423 0.576138 17 8 0 0.796496 -1.009582 -1.352281 18 16 0 1.526404 0.161349 -0.841179 19 8 0 2.841736 0.219715 -0.283998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755204 0.000000 3 C 1.387977 2.401387 0.000000 4 H 2.157088 3.388063 1.091964 0.000000 5 C 2.422564 1.388498 1.412112 2.167332 0.000000 6 H 3.402089 2.159935 2.170829 2.492546 1.085443 7 H 3.831103 1.091535 3.398160 4.299100 2.165674 8 H 1.091707 3.844104 2.151590 2.485283 3.412408 9 C 2.504227 1.488532 2.862045 3.949791 2.487266 10 C 1.477824 2.514532 2.484991 3.463635 2.893222 11 C 3.768269 2.458577 4.172825 5.250554 3.650148 12 H 4.228482 3.468001 4.874221 5.934400 4.567801 13 H 4.638207 2.721080 4.817297 5.873795 4.008205 14 C 2.460175 3.776683 3.678128 4.537755 4.222614 15 H 3.465614 4.232150 4.591233 5.512642 4.920764 16 H 2.730740 4.649018 4.053052 4.725875 4.876125 17 O 3.142018 2.110471 3.155328 3.973307 2.693399 18 S 2.463967 2.934505 2.794682 3.430700 3.030835 19 O 3.052175 3.957361 3.092310 3.269729 3.587586 6 7 8 9 10 6 H 0.000000 7 H 2.516414 0.000000 8 H 4.303355 4.914373 0.000000 9 C 3.464853 2.212062 3.485227 0.000000 10 C 3.976611 3.487031 2.194319 1.487979 0.000000 11 C 4.503403 2.692835 4.666498 1.339872 2.498285 12 H 5.479685 3.771538 4.961474 2.136359 2.789638 13 H 4.672072 2.512298 5.607544 2.135356 3.496023 14 C 5.301569 4.662653 2.670754 2.491369 1.341394 15 H 5.985692 4.955834 3.749729 2.778971 2.137699 16 H 5.935287 5.602458 2.487039 3.489673 2.135068 17 O 3.302343 2.364224 3.977573 2.706775 3.169517 18 S 3.752615 3.570532 2.972411 3.201645 2.941945 19 O 4.052794 4.592483 3.235147 4.442810 4.006989 11 12 13 14 15 11 C 0.000000 12 H 1.081173 0.000000 13 H 1.080832 1.803254 0.000000 14 C 2.976589 2.749979 4.056806 0.000000 15 H 2.746799 2.148996 3.775209 1.079300 0.000000 16 H 4.055170 3.775020 5.135656 1.079287 1.799094 17 O 3.600756 4.427557 3.910522 4.247358 4.768626 18 S 4.309599 4.947068 4.901689 3.873499 4.621961 19 O 5.644994 6.298287 6.229458 4.910969 5.788139 16 17 18 19 16 H 0.000000 17 O 4.942824 0.000000 18 S 4.274284 1.471418 0.000000 19 O 5.087068 2.614461 1.429670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037438 1.129150 0.939044 2 6 0 -0.574649 -1.496602 0.371663 3 6 0 0.503910 0.125227 1.776313 4 1 0 1.211845 0.356175 2.574985 5 6 0 0.193328 -1.223428 1.495724 6 1 0 0.667541 -2.020876 2.059092 7 1 0 -0.671566 -2.513215 -0.013764 8 1 0 0.348782 2.162678 1.102470 9 6 0 -1.560522 -0.489834 -0.108128 10 6 0 -1.199737 0.929411 0.155803 11 6 0 -2.692159 -0.876107 -0.712650 12 1 0 -3.451613 -0.186773 -1.054679 13 1 0 -2.941189 -1.909895 -0.906207 14 6 0 -1.933334 1.968079 -0.271212 15 1 0 -2.844540 1.863498 -0.840119 16 1 0 -1.679001 2.997627 -0.070697 17 8 0 0.879884 -1.102613 -1.105899 18 16 0 1.474363 0.217412 -0.842841 19 8 0 2.760652 0.524714 -0.299720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5388500 0.8926109 0.8282688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4016782389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.894117459882E-02 A.U. after 21 cycles NFock= 20 Conv=0.49D-08 -V/T= 1.0003 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=1.39D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.98D-04 Max=4.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.90D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.40D-05 Max=4.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.14D-08 Max=8.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.97D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=4.49D-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 -- -1.16957 -1.10280 -1.07441 -1.01804 -0.99130 Alpha occ. eigenvalues -- -0.89970 -0.84811 -0.77200 -0.74428 -0.72080 Alpha occ. eigenvalues -- -0.63392 -0.61016 -0.60215 -0.57389 -0.54740 Alpha occ. eigenvalues -- -0.54007 -0.52586 -0.52288 -0.51482 -0.49529 Alpha occ. eigenvalues -- -0.47454 -0.45482 -0.44163 -0.43617 -0.42828 Alpha occ. eigenvalues -- -0.40559 -0.38128 -0.35257 -0.31444 Alpha virt. eigenvalues -- -0.03626 -0.01945 0.01709 0.02385 0.04064 Alpha virt. eigenvalues -- 0.07991 0.09334 0.13299 0.13552 0.14998 Alpha virt. eigenvalues -- 0.16380 0.17101 0.18615 0.19422 0.20307 Alpha virt. eigenvalues -- 0.20894 0.21128 0.21216 0.21668 0.22035 Alpha virt. eigenvalues -- 0.22203 0.22582 0.23322 0.26805 0.27983 Alpha virt. eigenvalues -- 0.28468 0.28990 0.32193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.314163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.019776 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851277 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324408 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829104 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848632 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832977 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.003391 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.910313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.323394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841192 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.390224 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838733 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839496 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.623803 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809688 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612846 Mulliken charges: 1 1 C -0.314163 2 C 0.053999 3 C -0.019776 4 H 0.148723 5 C -0.324408 6 H 0.170896 7 H 0.151368 8 H 0.167023 9 C -0.003391 10 C 0.089687 11 C -0.323394 12 H 0.159420 13 H 0.158808 14 C -0.390224 15 H 0.161267 16 H 0.160504 17 O -0.623803 18 S 1.190312 19 O -0.612846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147141 2 C 0.205367 3 C 0.128946 5 C -0.153512 9 C -0.003391 10 C 0.089687 11 C -0.005166 14 C -0.068452 17 O -0.623803 18 S 1.190312 19 O -0.612846 APT charges: 1 1 C -0.314163 2 C 0.053999 3 C -0.019776 4 H 0.148723 5 C -0.324408 6 H 0.170896 7 H 0.151368 8 H 0.167023 9 C -0.003391 10 C 0.089687 11 C -0.323394 12 H 0.159420 13 H 0.158808 14 C -0.390224 15 H 0.161267 16 H 0.160504 17 O -0.623803 18 S 1.190312 19 O -0.612846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.147141 2 C 0.205367 3 C 0.128946 5 C -0.153512 9 C -0.003391 10 C 0.089687 11 C -0.005166 14 C -0.068452 17 O -0.623803 18 S 1.190312 19 O -0.612846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2727 Y= 0.3383 Z= -0.1849 Tot= 2.3052 N-N= 3.444016782389D+02 E-N=-6.172041867568D+02 KE=-3.438778722821D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.709 15.930 101.471 29.310 3.782 63.608 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 -0.005130731 -0.011795590 0.015737425 2 6 -0.006408766 -0.007393788 0.021614602 3 6 0.001566011 0.025417071 -0.003795232 4 1 0.000534915 -0.000011011 -0.000493084 5 6 -0.012824700 -0.009822336 -0.022847108 6 1 0.000678438 -0.000204639 -0.000536961 7 1 0.000579557 0.000906462 -0.000132736 8 1 0.001516316 -0.001041191 -0.002962005 9 6 0.009671306 -0.001371187 -0.003025227 10 6 0.006348701 -0.002463261 -0.003572370 11 6 -0.000163234 -0.000107896 -0.000279203 12 1 -0.000162756 -0.000072188 0.000391461 13 1 0.000121872 -0.000106365 -0.000136136 14 6 0.000308321 0.000284639 0.000142765 15 1 -0.000242832 -0.000090047 0.000209944 16 1 0.000181579 0.000098652 -0.000135922 17 8 0.010000779 0.020706470 0.011629371 18 16 -0.002872809 -0.012870055 -0.009284379 19 8 -0.003701968 -0.000063739 -0.002525204 ------------------------------------------------------------------- Cartesian Forces: Max 0.025417071 RMS 0.007886413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018638856 RMS 0.004505514 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03682 0.00167 0.00677 0.01039 0.01072 Eigenvalues --- 0.01660 0.01769 0.01924 0.01962 0.02079 Eigenvalues --- 0.02290 0.02772 0.03352 0.04107 0.04415 Eigenvalues --- 0.04499 0.04841 0.07077 0.08519 0.08582 Eigenvalues --- 0.08795 0.10047 0.10340 0.10651 0.10767 Eigenvalues --- 0.10831 0.11827 0.13215 0.14625 0.14962 Eigenvalues --- 0.17092 0.17556 0.25798 0.26332 0.26831 Eigenvalues --- 0.26923 0.27096 0.27869 0.27930 0.28097 Eigenvalues --- 0.30759 0.35819 0.37232 0.38666 0.44867 Eigenvalues --- 0.48896 0.53189 0.57856 0.66283 0.75637 Eigenvalues --- 0.76871 Eigenvectors required to have negative eigenvalues: R7 D13 D4 D14 D5 1 0.74459 0.21699 -0.19064 0.18007 0.17812 A8 D19 A28 R18 D3 1 -0.16137 -0.16086 -0.15750 -0.15453 -0.14393 RFO step: Lambda0=2.311813437D-03 Lambda=-9.78253211D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.09874976 RMS(Int)= 0.00393179 Iteration 2 RMS(Cart)= 0.00730680 RMS(Int)= 0.00076711 Iteration 3 RMS(Cart)= 0.00001939 RMS(Int)= 0.00076704 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62290 -0.01722 0.00000 -0.01141 -0.01169 2.61120 R2 2.06303 -0.00130 0.00000 0.00073 0.00073 2.06375 R3 2.79268 -0.00415 0.00000 -0.00052 -0.00088 2.79180 R4 2.62388 -0.01864 0.00000 -0.01748 -0.01717 2.60671 R5 2.06270 -0.00079 0.00000 -0.00082 -0.00082 2.06188 R6 2.81292 -0.00710 0.00000 -0.00683 -0.00649 2.80643 R7 3.98821 0.00452 0.00000 -0.15703 -0.15703 3.83118 R8 2.06351 -0.00001 0.00000 0.00016 0.00016 2.06368 R9 2.66851 0.01356 0.00000 0.01270 0.01272 2.68122 R10 2.05119 0.00024 0.00000 0.00112 0.00112 2.05231 R11 2.81187 -0.00095 0.00000 -0.00024 -0.00027 2.81160 R12 2.53199 0.00022 0.00000 0.00085 0.00085 2.53284 R13 2.53487 0.00011 0.00000 0.00023 0.00023 2.53510 R14 2.04312 -0.00001 0.00000 -0.00021 -0.00021 2.04291 R15 2.04248 0.00010 0.00000 0.00002 0.00002 2.04250 R16 2.03958 0.00009 0.00000 0.00028 0.00028 2.03986 R17 2.03956 0.00010 0.00000 0.00006 0.00006 2.03961 R18 2.78058 -0.01766 0.00000 -0.01713 -0.01713 2.76345 R19 2.70168 -0.00439 0.00000 -0.00068 -0.00068 2.70100 A1 2.09278 0.00050 0.00000 0.00288 0.00305 2.09584 A2 2.09821 0.00078 0.00000 0.00441 0.00381 2.10203 A3 2.03314 0.00021 0.00000 -0.00086 -0.00071 2.03243 A4 2.11555 -0.00104 0.00000 0.00216 0.00145 2.11700 A5 2.08771 0.00192 0.00000 0.01250 0.01049 2.09820 A6 1.72020 0.00166 0.00000 -0.03318 -0.03366 1.68654 A7 2.04576 0.00015 0.00000 -0.00181 -0.00036 2.04540 A8 1.55865 0.00214 0.00000 0.11481 0.11494 1.67358 A9 1.67553 -0.00771 0.00000 -0.12796 -0.12821 1.54732 A10 2.10147 0.00028 0.00000 0.00312 0.00311 2.10459 A11 2.09095 -0.00099 0.00000 -0.00007 -0.00002 2.09093 A12 2.08279 0.00061 0.00000 -0.00345 -0.00349 2.07930 A13 2.06055 0.00067 0.00000 0.00401 0.00468 2.06523 A14 2.11446 -0.00034 0.00000 0.00266 0.00230 2.11676 A15 2.09722 -0.00032 0.00000 -0.00714 -0.00747 2.08974 A16 2.01235 0.00000 0.00000 0.00239 0.00309 2.01544 A17 2.10577 -0.00038 0.00000 -0.00003 -0.00038 2.10539 A18 2.16492 0.00037 0.00000 -0.00233 -0.00269 2.16223 A19 2.01076 0.00048 0.00000 0.00233 0.00230 2.01306 A20 2.11987 -0.00077 0.00000 -0.00260 -0.00259 2.11728 A21 2.15254 0.00029 0.00000 0.00026 0.00028 2.15282 A22 2.15578 0.00002 0.00000 0.00052 0.00052 2.15630 A23 2.15452 -0.00012 0.00000 -0.00065 -0.00065 2.15387 A24 1.97287 0.00009 0.00000 0.00014 0.00014 1.97301 A25 2.15854 -0.00005 0.00000 -0.00041 -0.00041 2.15813 A26 2.15390 -0.00002 0.00000 0.00049 0.00049 2.15439 A27 1.97068 0.00006 0.00000 -0.00008 -0.00008 1.97059 A28 1.89733 0.01790 0.00000 0.18127 0.18127 2.07860 A29 2.24496 -0.00008 0.00000 0.00501 0.00501 2.24997 D1 -0.04162 0.00103 0.00000 -0.00008 -0.00006 -0.04168 D2 -3.04700 0.00180 0.00000 0.00355 0.00355 -3.04345 D3 -2.80825 -0.00355 0.00000 -0.01950 -0.01929 -2.82754 D4 0.46955 -0.00278 0.00000 -0.01587 -0.01569 0.45387 D5 -0.41402 0.00337 0.00000 0.01764 0.01751 -0.39651 D6 2.72223 0.00258 0.00000 0.01530 0.01506 2.73729 D7 3.09017 -0.00112 0.00000 -0.00188 -0.00179 3.08838 D8 -0.05676 -0.00190 0.00000 -0.00422 -0.00424 -0.06100 D9 2.91502 -0.00043 0.00000 -0.01136 -0.01164 2.90338 D10 -0.06826 -0.00045 0.00000 -0.00734 -0.00746 -0.07571 D11 -0.51218 0.00379 0.00000 0.04085 0.04084 -0.47134 D12 2.78773 0.00377 0.00000 0.04487 0.04502 2.83275 D13 1.26730 -0.00378 0.00000 -0.12738 -0.12748 1.13983 D14 -1.71597 -0.00380 0.00000 -0.12336 -0.12330 -1.83927 D15 0.53399 -0.00276 0.00000 -0.03710 -0.03706 0.49693 D16 -2.59049 -0.00242 0.00000 -0.03828 -0.03830 -2.62879 D17 -2.88198 0.00109 0.00000 0.01358 0.01352 -2.86847 D18 0.27672 0.00142 0.00000 0.01240 0.01227 0.28900 D19 -1.27086 -0.00047 0.00000 0.07686 0.07670 -1.19416 D20 1.88785 -0.00014 0.00000 0.07568 0.07546 1.96330 D21 -0.88598 -0.00184 0.00000 -0.00819 -0.01121 -0.89719 D22 -3.00626 -0.00128 0.00000 -0.02721 -0.02944 -3.03571 D23 1.22973 -0.00136 0.00000 -0.03305 -0.02779 1.20194 D24 0.00451 -0.00138 0.00000 -0.01519 -0.01497 -0.01046 D25 2.98941 -0.00136 0.00000 -0.01827 -0.01818 2.97123 D26 -3.00233 -0.00060 0.00000 -0.01211 -0.01193 -3.01426 D27 -0.01744 -0.00058 0.00000 -0.01519 -0.01514 -0.03258 D28 -0.07170 -0.00068 0.00000 0.00848 0.00813 -0.06357 D29 3.07534 0.00013 0.00000 0.01087 0.01065 3.08599 D30 3.05212 -0.00103 0.00000 0.00973 0.00945 3.06157 D31 -0.08402 -0.00023 0.00000 0.01212 0.01196 -0.07206 D32 3.11153 -0.00055 0.00000 0.00079 0.00083 3.11236 D33 -0.02694 -0.00031 0.00000 0.00036 0.00040 -0.02654 D34 -0.01139 -0.00018 0.00000 -0.00055 -0.00058 -0.01197 D35 3.13332 0.00005 0.00000 -0.00097 -0.00101 3.13231 D36 -3.13538 0.00069 0.00000 0.00222 0.00228 -3.13310 D37 -0.00708 0.00061 0.00000 0.00209 0.00215 -0.00493 D38 0.00043 -0.00015 0.00000 -0.00030 -0.00036 0.00007 D39 3.12873 -0.00023 0.00000 -0.00044 -0.00049 3.12824 D40 1.83609 0.00187 0.00000 0.00685 0.00685 1.84293 Item Value Threshold Converged? Maximum Force 0.018639 0.000450 NO RMS Force 0.004506 0.000300 NO Maximum Displacement 0.422600 0.001800 NO RMS Displacement 0.098223 0.001200 NO Predicted change in Energy=-4.110675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232509 0.771427 1.127821 2 6 0 -0.716208 -1.605914 0.094813 3 6 0 0.576143 -0.420197 1.737153 4 1 0 1.314977 -0.440359 2.541075 5 6 0 0.097471 -1.646542 1.207940 6 1 0 0.491186 -2.585976 1.584670 7 1 0 -0.932593 -2.506304 -0.482224 8 1 0 0.670946 1.709753 1.474205 9 6 0 -1.551481 -0.408471 -0.177151 10 6 0 -1.014065 0.878059 0.342157 11 6 0 -2.714901 -0.522019 -0.832912 12 1 0 -3.371809 0.312900 -1.033095 13 1 0 -3.094070 -1.459605 -1.214204 14 6 0 -1.607017 2.063075 0.132854 15 1 0 -2.521333 2.183659 -0.428117 16 1 0 -1.224904 2.995740 0.518922 17 8 0 0.673206 -0.868152 -1.184045 18 16 0 1.420836 0.330859 -0.807353 19 8 0 2.778200 0.443346 -0.373951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.760238 0.000000 3 C 1.381788 2.402785 0.000000 4 H 2.153474 3.386507 1.092050 0.000000 5 C 2.423062 1.379412 1.418843 2.171278 0.000000 6 H 3.398202 2.153601 2.172802 2.489380 1.086035 7 H 3.833174 1.091099 3.399082 4.296515 2.157980 8 H 1.092091 3.849748 2.148212 2.485150 3.415331 9 C 2.505540 1.485097 2.862077 3.950488 2.484017 10 C 1.477357 2.513964 2.481984 3.463799 2.891142 11 C 3.768912 2.455661 4.176909 5.256460 3.652268 12 H 4.227400 3.465002 4.878323 5.942059 4.571385 13 H 4.639904 2.718301 4.823001 5.880534 4.010943 14 C 2.458082 3.775773 3.675133 4.539247 4.221652 15 H 3.463956 4.229988 4.589426 5.515329 4.919885 16 H 2.728073 4.649071 4.049258 4.727249 4.875881 17 O 2.868302 2.027373 2.956938 3.804129 2.580495 18 S 2.313249 3.021912 2.784261 3.437726 3.118144 19 O 2.973803 4.078001 3.170414 3.379251 3.749176 6 7 8 9 10 6 H 0.000000 7 H 2.511085 0.000000 8 H 4.300907 4.916714 0.000000 9 C 3.466703 2.208391 3.486120 0.000000 10 C 3.976073 3.484272 2.193743 1.487836 0.000000 11 C 4.514821 2.690165 4.665571 1.340321 2.496767 12 H 5.493533 3.768440 4.957985 2.136963 2.787415 13 H 4.685773 2.510648 5.607826 2.135402 3.494761 14 C 5.303197 4.659655 2.667053 2.491531 1.341515 15 H 5.989658 4.952048 3.746207 2.778982 2.137703 16 H 5.936021 5.600020 2.482051 3.489961 2.135480 17 O 3.263408 2.398892 3.702956 2.484828 2.868000 18 S 3.885093 3.700518 2.769330 3.127049 2.747644 19 O 4.271231 4.741534 3.075709 4.417065 3.883692 11 12 13 14 15 11 C 0.000000 12 H 1.081061 0.000000 13 H 1.080842 1.803251 0.000000 14 C 2.973688 2.745367 4.054030 0.000000 15 H 2.742631 2.142206 3.770853 1.079446 0.000000 16 H 4.052429 3.770357 5.132992 1.079317 1.799191 17 O 3.423794 4.216612 3.813540 3.940269 4.482193 18 S 4.222840 4.797993 4.873979 3.612818 4.372344 19 O 5.596136 6.186607 6.229832 4.702181 5.578233 16 17 18 19 16 H 0.000000 17 O 4.629533 0.000000 18 S 3.982530 1.462353 0.000000 19 O 4.830817 2.609076 1.429310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224906 0.725289 1.187898 2 6 0 -0.752723 -1.563136 -0.006367 3 6 0 0.553282 -0.509711 1.713524 4 1 0 1.291306 -0.594478 2.513966 5 6 0 0.059693 -1.690575 1.101115 6 1 0 0.441433 -2.658590 1.412071 7 1 0 -0.979954 -2.418821 -0.644070 8 1 0 0.674788 1.631952 1.598060 9 6 0 -1.572837 -0.339462 -0.194910 10 6 0 -1.019752 0.901390 0.411754 11 6 0 -2.737172 -0.392995 -0.856663 12 1 0 -3.383499 0.461872 -0.998637 13 1 0 -3.127760 -1.297251 -1.301613 14 6 0 -1.597757 2.105324 0.284809 15 1 0 -2.510150 2.275703 -0.266294 16 1 0 -1.204291 3.004307 0.734184 17 8 0 0.646575 -0.756336 -1.231634 18 16 0 1.408857 0.404423 -0.773333 19 8 0 2.767247 0.469811 -0.333528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5432600 0.9403967 0.8586344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3638205463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988316 -0.144748 -0.015116 0.045287 Ang= -17.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610377695358E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002374416 0.001184597 0.005094099 2 6 -0.002896164 -0.001807514 0.003976821 3 6 0.001226187 0.002662087 -0.000343615 4 1 0.000111689 -0.000145959 -0.000160550 5 6 -0.000667605 -0.001485806 -0.002651841 6 1 0.000072379 -0.000053320 0.000146121 7 1 0.000087550 0.000259907 -0.000238495 8 1 -0.000011977 0.000198393 0.000327480 9 6 0.000354541 0.000108590 -0.000515656 10 6 -0.000717984 0.000303835 -0.000432285 11 6 -0.000196665 -0.000012466 -0.000038343 12 1 0.000012928 -0.000056048 0.000017196 13 1 0.000022361 0.000044692 -0.000004181 14 6 -0.000076953 0.000075049 0.000045228 15 1 -0.000022398 -0.000008750 0.000033523 16 1 -0.000004486 0.000005767 -0.000029632 17 8 0.004206497 0.002625704 -0.002426672 18 16 0.001302420 -0.004069728 -0.001989697 19 8 -0.000427903 0.000170971 -0.000809500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094099 RMS 0.001533523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009305830 RMS 0.001960208 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.02416 0.00167 0.00682 0.01041 0.01044 Eigenvalues --- 0.01643 0.01777 0.01921 0.01958 0.02107 Eigenvalues --- 0.02294 0.02795 0.03274 0.04386 0.04483 Eigenvalues --- 0.04611 0.05640 0.07284 0.08519 0.08588 Eigenvalues --- 0.08753 0.10045 0.10352 0.10650 0.10767 Eigenvalues --- 0.10831 0.12264 0.13268 0.14626 0.15115 Eigenvalues --- 0.17285 0.17548 0.25798 0.26336 0.26831 Eigenvalues --- 0.26923 0.27093 0.27873 0.27930 0.28097 Eigenvalues --- 0.30558 0.35810 0.37224 0.38670 0.44862 Eigenvalues --- 0.49015 0.53182 0.58013 0.67255 0.75638 Eigenvalues --- 0.76891 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D3 D6 1 -0.77651 0.20752 -0.20221 0.16960 -0.16363 D11 D15 R18 D13 D12 1 -0.16154 0.15334 0.14598 -0.13822 -0.13107 RFO step: Lambda0=2.702162048D-03 Lambda=-1.37971968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.04097233 RMS(Int)= 0.00949849 Iteration 2 RMS(Cart)= 0.01469512 RMS(Int)= 0.00020216 Iteration 3 RMS(Cart)= 0.00004607 RMS(Int)= 0.00020071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00027 0.00000 0.01697 0.01692 2.62813 R2 2.06375 0.00027 0.00000 -0.00052 -0.00052 2.06323 R3 2.79180 0.00078 0.00000 0.00199 0.00189 2.79369 R4 2.60671 -0.00069 0.00000 0.02349 0.02354 2.63025 R5 2.06188 -0.00011 0.00000 0.00186 0.00186 2.06374 R6 2.80643 0.00129 0.00000 0.00722 0.00731 2.81374 R7 3.83118 0.00632 0.00000 -0.28677 -0.28677 3.54441 R8 2.06368 -0.00004 0.00000 -0.00002 -0.00002 2.06366 R9 2.68122 0.00355 0.00000 -0.01779 -0.01778 2.66344 R10 2.05231 0.00012 0.00000 -0.00216 -0.00216 2.05015 R11 2.81160 0.00112 0.00000 0.00106 0.00105 2.81265 R12 2.53284 0.00015 0.00000 -0.00089 -0.00089 2.53195 R13 2.53510 0.00010 0.00000 -0.00043 -0.00043 2.53466 R14 2.04291 -0.00005 0.00000 0.00042 0.00042 2.04333 R15 2.04250 -0.00005 0.00000 -0.00005 -0.00005 2.04245 R16 2.03986 0.00000 0.00000 -0.00060 -0.00060 2.03926 R17 2.03961 -0.00001 0.00000 -0.00021 -0.00021 2.03940 R18 2.76345 -0.00347 0.00000 0.02705 0.02705 2.79050 R19 2.70100 -0.00064 0.00000 0.00219 0.00219 2.70320 A1 2.09584 0.00047 0.00000 -0.00586 -0.00602 2.08982 A2 2.10203 -0.00087 0.00000 -0.00864 -0.00933 2.09270 A3 2.03243 0.00062 0.00000 0.00030 0.00013 2.03256 A4 2.11700 0.00155 0.00000 -0.00635 -0.00701 2.10998 A5 2.09820 -0.00198 0.00000 -0.01033 -0.01128 2.08693 A6 1.68654 0.00079 0.00000 0.01202 0.01224 1.69878 A7 2.04540 0.00019 0.00000 0.00160 0.00064 2.04604 A8 1.67358 -0.00455 0.00000 0.01072 0.01069 1.68427 A9 1.54732 0.00483 0.00000 0.04442 0.04455 1.59186 A10 2.10459 -0.00014 0.00000 -0.00474 -0.00463 2.09996 A11 2.09093 0.00086 0.00000 -0.00006 -0.00032 2.09061 A12 2.07930 -0.00052 0.00000 0.00556 0.00568 2.08498 A13 2.06523 0.00075 0.00000 -0.00806 -0.00822 2.05701 A14 2.11676 -0.00051 0.00000 -0.00367 -0.00358 2.11318 A15 2.08974 -0.00004 0.00000 0.01227 0.01234 2.10208 A16 2.01544 0.00181 0.00000 -0.00392 -0.00403 2.01141 A17 2.10539 -0.00090 0.00000 0.00007 0.00012 2.10552 A18 2.16223 -0.00092 0.00000 0.00378 0.00383 2.16607 A19 2.01306 0.00005 0.00000 -0.00409 -0.00439 2.00867 A20 2.11728 0.00002 0.00000 0.00408 0.00423 2.12151 A21 2.15282 -0.00007 0.00000 0.00002 0.00017 2.15299 A22 2.15630 0.00002 0.00000 -0.00111 -0.00111 2.15519 A23 2.15387 -0.00001 0.00000 0.00123 0.00123 2.15510 A24 1.97301 -0.00002 0.00000 -0.00011 -0.00011 1.97290 A25 2.15813 -0.00002 0.00000 0.00071 0.00071 2.15884 A26 2.15439 0.00003 0.00000 -0.00067 -0.00067 2.15372 A27 1.97059 -0.00001 0.00000 -0.00004 -0.00004 1.97055 A28 2.07860 0.00931 0.00000 0.05051 0.05051 2.12911 A29 2.24997 0.00040 0.00000 -0.01116 -0.01116 2.23881 D1 -0.04168 0.00064 0.00000 -0.00733 -0.00732 -0.04900 D2 -3.04345 -0.00093 0.00000 -0.01405 -0.01402 -3.05748 D3 -2.82754 -0.00019 0.00000 0.03868 0.03857 -2.78898 D4 0.45387 -0.00176 0.00000 0.03197 0.03187 0.48573 D5 -0.39651 0.00133 0.00000 -0.05534 -0.05535 -0.45187 D6 2.73729 0.00060 0.00000 -0.05372 -0.05377 2.68352 D7 3.08838 0.00054 0.00000 -0.00980 -0.00979 3.07859 D8 -0.06100 -0.00018 0.00000 -0.00818 -0.00821 -0.06921 D9 2.90338 0.00154 0.00000 0.01823 0.01801 2.92139 D10 -0.07571 0.00009 0.00000 0.01327 0.01309 -0.06262 D11 -0.47134 0.00028 0.00000 -0.05819 -0.05807 -0.52941 D12 2.83275 -0.00117 0.00000 -0.06314 -0.06299 2.76976 D13 1.13983 0.00609 0.00000 -0.00079 -0.00085 1.13898 D14 -1.83927 0.00464 0.00000 -0.00574 -0.00577 -1.84503 D15 0.49693 -0.00057 0.00000 0.03163 0.03147 0.52840 D16 -2.62879 0.00048 0.00000 0.03615 0.03598 -2.59281 D17 -2.86847 -0.00158 0.00000 -0.04269 -0.04280 -2.91127 D18 0.28900 -0.00053 0.00000 -0.03817 -0.03829 0.25071 D19 -1.19416 -0.00421 0.00000 -0.00774 -0.00766 -1.20182 D20 1.96330 -0.00316 0.00000 -0.00323 -0.00314 1.96016 D21 -0.89719 0.00207 0.00000 -0.02176 -0.02199 -0.91918 D22 -3.03571 0.00126 0.00000 -0.01979 -0.01960 -3.05531 D23 1.20194 0.00069 0.00000 -0.02630 -0.02625 1.17568 D24 -0.01046 0.00127 0.00000 0.02650 0.02647 0.01602 D25 2.97123 0.00265 0.00000 0.02988 0.02985 3.00108 D26 -3.01426 -0.00031 0.00000 0.02070 0.02065 -2.99361 D27 -0.03258 0.00108 0.00000 0.02408 0.02403 -0.00854 D28 -0.06357 -0.00031 0.00000 0.02360 0.02351 -0.04006 D29 3.08599 0.00043 0.00000 0.02193 0.02188 3.10786 D30 3.06157 -0.00139 0.00000 0.01888 0.01877 3.08034 D31 -0.07206 -0.00065 0.00000 0.01721 0.01714 -0.05491 D32 3.11236 -0.00057 0.00000 -0.00252 -0.00253 3.10983 D33 -0.02654 -0.00058 0.00000 -0.00307 -0.00308 -0.02962 D34 -0.01197 0.00054 0.00000 0.00246 0.00248 -0.00950 D35 3.13231 0.00054 0.00000 0.00192 0.00193 3.13424 D36 -3.13310 0.00043 0.00000 -0.00071 -0.00069 -3.13379 D37 -0.00493 0.00041 0.00000 -0.00143 -0.00141 -0.00634 D38 0.00007 -0.00036 0.00000 0.00102 0.00100 0.00107 D39 3.12824 -0.00037 0.00000 0.00030 0.00028 3.12852 D40 1.84293 0.00139 0.00000 0.02105 0.02105 1.86398 Item Value Threshold Converged? Maximum Force 0.009306 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.143115 0.001800 NO RMS Displacement 0.043467 0.001200 NO Predicted change in Energy= 7.701567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246932 0.789546 1.099576 2 6 0 -0.679493 -1.582418 0.059164 3 6 0 0.583429 -0.405769 1.725805 4 1 0 1.312533 -0.416028 2.538735 5 6 0 0.106166 -1.626353 1.207253 6 1 0 0.464293 -2.570047 1.604973 7 1 0 -0.905354 -2.492358 -0.500878 8 1 0 0.680088 1.727120 1.453684 9 6 0 -1.536653 -0.392739 -0.199601 10 6 0 -1.017294 0.893371 0.340301 11 6 0 -2.698664 -0.517915 -0.854783 12 1 0 -3.369653 0.308923 -1.042634 13 1 0 -3.063055 -1.456211 -1.248466 14 6 0 -1.638426 2.069728 0.168757 15 1 0 -2.564954 2.184136 -0.372520 16 1 0 -1.268565 3.000868 0.569838 17 8 0 0.638570 -0.936145 -1.108311 18 16 0 1.423637 0.277663 -0.806830 19 8 0 2.793556 0.369907 -0.405506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750806 0.000000 3 C 1.390744 2.399411 0.000000 4 H 2.158724 3.387759 1.092040 0.000000 5 C 2.422390 1.391869 1.409433 2.166345 0.000000 6 H 3.404340 2.161754 2.170920 2.496241 1.084893 7 H 3.828852 1.092085 3.395357 4.297606 2.165837 8 H 1.091816 3.840077 2.152349 2.484030 3.411143 9 C 2.503365 1.488965 2.863932 3.951820 2.489959 10 C 1.478360 2.514494 2.483888 3.460597 2.891847 11 C 3.769019 2.458763 4.176619 5.255097 3.653450 12 H 4.230810 3.468154 4.878719 5.939245 4.570405 13 H 4.638183 2.721615 4.821469 5.879681 4.012913 14 C 2.461680 3.777531 3.672755 4.528128 4.217001 15 H 3.466793 4.234176 4.585073 5.501924 4.914305 16 H 2.732636 4.649119 4.046148 4.713152 4.869020 17 O 2.829515 1.875622 2.883844 3.745090 2.474203 18 S 2.298052 2.938197 2.754500 3.418531 3.068800 19 O 2.987752 4.011179 3.166831 3.388167 3.715926 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.305240 4.913037 0.000000 9 C 3.464236 2.213076 3.484407 0.000000 10 C 3.973633 3.490455 2.194508 1.488391 0.000000 11 C 4.501770 2.690656 4.667458 1.339851 2.499391 12 H 5.476991 3.770072 4.964201 2.136101 2.790642 13 H 4.671716 2.507621 5.607703 2.135649 3.497121 14 C 5.292604 4.668880 2.672813 2.491945 1.341286 15 H 5.974033 4.963904 3.751558 2.779854 2.137625 16 H 5.925318 5.608376 2.490154 3.490054 2.134799 17 O 3.172052 2.274747 3.695744 2.419222 2.861380 18 S 3.853126 3.631917 2.786344 3.095397 2.766433 19 O 4.255680 4.677990 3.124958 4.401673 3.918267 11 12 13 14 15 11 C 0.000000 12 H 1.081284 0.000000 13 H 1.080818 1.803348 0.000000 14 C 2.977857 2.750464 4.058366 0.000000 15 H 2.748005 2.147794 3.777236 1.079131 0.000000 16 H 4.056668 3.776401 5.137312 1.079205 1.798809 17 O 3.372880 4.197661 3.740607 3.981318 4.532119 18 S 4.198643 4.799189 4.830297 3.679606 4.442085 19 O 5.581626 6.196353 6.192348 4.781384 5.657397 16 17 18 19 16 H 0.000000 17 O 4.685448 0.000000 18 S 4.069276 1.476669 0.000000 19 O 4.937011 2.616041 1.430471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204446 0.851426 1.103682 2 6 0 -0.654887 -1.551002 0.075663 3 6 0 0.575573 -0.330766 1.735232 4 1 0 1.305482 -0.316291 2.547374 5 6 0 0.132852 -1.566961 1.223058 6 1 0 0.518184 -2.498120 1.624874 7 1 0 -0.855222 -2.469703 -0.479768 8 1 0 0.610997 1.802680 1.452815 9 6 0 -1.545935 -0.387545 -0.187809 10 6 0 -1.062986 0.915454 0.345353 11 6 0 -2.704549 -0.549004 -0.841067 12 1 0 -3.399070 0.257422 -1.032105 13 1 0 -3.042384 -1.499205 -1.229850 14 6 0 -1.717637 2.072754 0.168896 15 1 0 -2.647594 2.158051 -0.371870 16 1 0 -1.374124 3.015994 0.565104 17 8 0 0.643014 -0.872971 -1.096380 18 16 0 1.393390 0.364198 -0.801591 19 8 0 2.760515 0.497456 -0.402266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5625404 0.9448655 0.8612228 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2288857884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999013 0.041291 -0.000815 -0.016372 Ang= 5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642308084400E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001498297 0.002193783 -0.004502028 2 6 0.002881959 0.001811703 -0.006689593 3 6 -0.000465239 -0.005711227 0.000541382 4 1 -0.000195946 0.000011331 0.000003709 5 6 0.003501023 0.002904494 0.007190429 6 1 -0.000098578 0.000026300 0.000224711 7 1 -0.000338580 -0.000316198 -0.000107908 8 1 -0.000065934 -0.000149188 -0.000161724 9 6 -0.003406236 0.000987367 0.001445803 10 6 0.000243697 0.000039908 0.000120442 11 6 0.000169360 0.000192873 0.000013495 12 1 0.000073053 0.000012117 -0.000153536 13 1 -0.000031823 0.000011383 0.000083692 14 6 0.000073949 -0.000145911 -0.000112596 15 1 0.000009480 0.000010433 -0.000046492 16 1 0.000016404 -0.000017652 0.000033297 17 8 -0.002693585 -0.005035720 -0.003779670 18 16 -0.001097754 0.002992630 0.005584389 19 8 -0.000073548 0.000181575 0.000312197 ------------------------------------------------------------------- Cartesian Forces: Max 0.007190429 RMS 0.002266607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017396588 RMS 0.002297809 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06282 0.00199 0.00696 0.01041 0.01099 Eigenvalues --- 0.01690 0.01829 0.01929 0.01965 0.02127 Eigenvalues --- 0.02309 0.02802 0.03503 0.04411 0.04512 Eigenvalues --- 0.04721 0.05696 0.07274 0.08519 0.08588 Eigenvalues --- 0.09129 0.10047 0.10366 0.10652 0.10768 Eigenvalues --- 0.10834 0.12266 0.13291 0.14627 0.15117 Eigenvalues --- 0.17285 0.17556 0.25798 0.26344 0.26832 Eigenvalues --- 0.26926 0.27109 0.27874 0.27931 0.28097 Eigenvalues --- 0.32296 0.35960 0.37265 0.38676 0.44939 Eigenvalues --- 0.49018 0.53189 0.58226 0.67280 0.75638 Eigenvalues --- 0.76891 Eigenvectors required to have negative eigenvalues: R7 D4 D5 R18 D11 1 -0.76066 0.19725 -0.19547 0.17992 -0.16341 D13 D6 D3 D15 D12 1 -0.15984 -0.15862 0.15472 0.15202 -0.13290 RFO step: Lambda0=1.172604831D-03 Lambda=-1.16491967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01565320 RMS(Int)= 0.00039439 Iteration 2 RMS(Cart)= 0.00066560 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 0.00333 0.00000 -0.00619 -0.00618 2.62194 R2 2.06323 -0.00021 0.00000 -0.00055 -0.00055 2.06269 R3 2.79369 0.00013 0.00000 -0.00112 -0.00112 2.79258 R4 2.63025 0.00574 0.00000 -0.00603 -0.00603 2.62422 R5 2.06374 0.00039 0.00000 -0.00056 -0.00056 2.06318 R6 2.81374 0.00171 0.00000 -0.00031 -0.00031 2.81342 R7 3.54441 -0.00468 0.00000 0.12903 0.12903 3.67344 R8 2.06366 -0.00013 0.00000 -0.00027 -0.00027 2.06338 R9 2.66344 -0.00397 0.00000 0.00626 0.00627 2.66971 R10 2.05015 0.00003 0.00000 0.00073 0.00073 2.05088 R11 2.81265 -0.00041 0.00000 -0.00079 -0.00080 2.81186 R12 2.53195 -0.00018 0.00000 0.00013 0.00013 2.53208 R13 2.53466 -0.00016 0.00000 0.00020 0.00020 2.53486 R14 2.04333 -0.00001 0.00000 -0.00023 -0.00023 2.04310 R15 2.04245 -0.00003 0.00000 0.00003 0.00003 2.04248 R16 2.03926 0.00002 0.00000 0.00031 0.00031 2.03958 R17 2.03940 0.00000 0.00000 0.00020 0.00020 2.03960 R18 2.79050 0.00319 0.00000 -0.01119 -0.01119 2.77931 R19 2.70320 0.00003 0.00000 -0.00242 -0.00242 2.70078 A1 2.08982 -0.00029 0.00000 0.00417 0.00405 2.09387 A2 2.09270 0.00042 0.00000 0.00446 0.00433 2.09703 A3 2.03256 -0.00039 0.00000 0.00140 0.00127 2.03383 A4 2.10998 -0.00006 0.00000 0.00399 0.00398 2.11397 A5 2.08693 0.00039 0.00000 0.00178 0.00172 2.08865 A6 1.69878 -0.00161 0.00000 0.00554 0.00554 1.70433 A7 2.04604 -0.00025 0.00000 -0.00160 -0.00165 2.04439 A8 1.68427 0.00287 0.00000 -0.01743 -0.01743 1.66684 A9 1.59186 -0.00151 0.00000 -0.00226 -0.00226 1.58960 A10 2.09996 -0.00004 0.00000 0.00194 0.00195 2.10191 A11 2.09061 -0.00001 0.00000 0.00060 0.00058 2.09119 A12 2.08498 -0.00004 0.00000 -0.00264 -0.00263 2.08235 A13 2.05701 -0.00084 0.00000 0.00289 0.00286 2.05987 A14 2.11318 0.00066 0.00000 0.00174 0.00175 2.11493 A15 2.10208 0.00004 0.00000 -0.00430 -0.00429 2.09779 A16 2.01141 -0.00118 0.00000 0.00128 0.00124 2.01265 A17 2.10552 0.00078 0.00000 0.00003 0.00004 2.10555 A18 2.16607 0.00042 0.00000 -0.00122 -0.00120 2.16486 A19 2.00867 0.00041 0.00000 0.00236 0.00233 2.01100 A20 2.12151 -0.00016 0.00000 -0.00211 -0.00209 2.11941 A21 2.15299 -0.00024 0.00000 -0.00027 -0.00025 2.15274 A22 2.15519 0.00002 0.00000 0.00064 0.00064 2.15583 A23 2.15510 -0.00001 0.00000 -0.00060 -0.00060 2.15450 A24 1.97290 -0.00001 0.00000 -0.00004 -0.00004 1.97285 A25 2.15884 0.00003 0.00000 -0.00018 -0.00018 2.15866 A26 2.15372 -0.00005 0.00000 0.00001 0.00001 2.15374 A27 1.97055 0.00002 0.00000 0.00017 0.00017 1.97072 A28 2.12911 -0.01740 0.00000 -0.05781 -0.05781 2.07129 A29 2.23881 0.00054 0.00000 0.00805 0.00805 2.24686 D1 -0.04900 -0.00034 0.00000 0.01028 0.01030 -0.03870 D2 -3.05748 0.00043 0.00000 0.01135 0.01138 -3.04610 D3 -2.78898 0.00048 0.00000 -0.01829 -0.01832 -2.80730 D4 0.48573 0.00125 0.00000 -0.01723 -0.01724 0.46849 D5 -0.45187 -0.00115 0.00000 0.02324 0.02326 -0.42860 D6 2.68352 -0.00058 0.00000 0.02005 0.02007 2.70359 D7 3.07859 -0.00038 0.00000 -0.00502 -0.00501 3.07358 D8 -0.06921 0.00020 0.00000 -0.00821 -0.00820 -0.07741 D9 2.92139 -0.00101 0.00000 -0.00163 -0.00165 2.91974 D10 -0.06262 -0.00001 0.00000 -0.00358 -0.00361 -0.06623 D11 -0.52941 -0.00076 0.00000 0.01367 0.01367 -0.51575 D12 2.76976 0.00024 0.00000 0.01172 0.01171 2.78147 D13 1.13898 -0.00339 0.00000 0.01460 0.01460 1.15358 D14 -1.84503 -0.00239 0.00000 0.01264 0.01264 -1.83239 D15 0.52840 0.00080 0.00000 -0.00644 -0.00645 0.52195 D16 -2.59281 -0.00020 0.00000 -0.01097 -0.01097 -2.60378 D17 -2.91127 0.00106 0.00000 0.00925 0.00923 -2.90204 D18 0.25071 0.00006 0.00000 0.00473 0.00471 0.25541 D19 -1.20182 0.00349 0.00000 -0.01174 -0.01174 -1.21356 D20 1.96016 0.00249 0.00000 -0.01627 -0.01627 1.94390 D21 -0.91918 -0.00001 0.00000 0.01027 0.01029 -0.90890 D22 -3.05531 -0.00024 0.00000 0.00887 0.00891 -3.04640 D23 1.17568 -0.00002 0.00000 0.01226 0.01221 1.18790 D24 0.01602 -0.00037 0.00000 -0.00152 -0.00153 0.01449 D25 3.00108 -0.00130 0.00000 0.00099 0.00097 3.00205 D26 -2.99361 0.00040 0.00000 -0.00081 -0.00081 -2.99442 D27 -0.00854 -0.00054 0.00000 0.00169 0.00168 -0.00686 D28 -0.04006 0.00005 0.00000 -0.01166 -0.01165 -0.05172 D29 3.10786 -0.00054 0.00000 -0.00839 -0.00838 3.09948 D30 3.08034 0.00109 0.00000 -0.00693 -0.00694 3.07341 D31 -0.05491 0.00051 0.00000 -0.00367 -0.00367 -0.05858 D32 3.10983 0.00068 0.00000 0.00308 0.00308 3.11290 D33 -0.02962 0.00061 0.00000 0.00370 0.00370 -0.02593 D34 -0.00950 -0.00039 0.00000 -0.00190 -0.00189 -0.01139 D35 3.13424 -0.00047 0.00000 -0.00127 -0.00127 3.13297 D36 -3.13379 -0.00035 0.00000 0.00215 0.00215 -3.13164 D37 -0.00634 -0.00033 0.00000 0.00302 0.00302 -0.00332 D38 0.00107 0.00027 0.00000 -0.00130 -0.00130 -0.00023 D39 3.12852 0.00029 0.00000 -0.00043 -0.00043 3.12809 D40 1.86398 -0.00066 0.00000 0.01250 0.01250 1.87649 Item Value Threshold Converged? Maximum Force 0.017397 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.105698 0.001800 NO RMS Displacement 0.015591 0.001200 NO Predicted change in Energy= 1.077373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238092 0.788234 1.113943 2 6 0 -0.687734 -1.586832 0.068467 3 6 0 0.581977 -0.406284 1.730343 4 1 0 1.316532 -0.420369 2.538097 5 6 0 0.105240 -1.629158 1.207690 6 1 0 0.471780 -2.571329 1.602399 7 1 0 -0.913353 -2.493710 -0.496042 8 1 0 0.675804 1.726279 1.460223 9 6 0 -1.541729 -0.395278 -0.191184 10 6 0 -1.018824 0.891037 0.343623 11 6 0 -2.703208 -0.517623 -0.847982 12 1 0 -3.371085 0.310789 -1.039254 13 1 0 -3.070292 -1.455896 -1.239256 14 6 0 -1.633410 2.069389 0.161699 15 1 0 -2.556092 2.184944 -0.386196 16 1 0 -1.261323 3.001205 0.559416 17 8 0 0.664996 -0.931620 -1.164244 18 16 0 1.423057 0.275970 -0.803448 19 8 0 2.786663 0.385531 -0.389738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755197 0.000000 3 C 1.387472 2.401603 0.000000 4 H 2.156842 3.387742 1.091895 0.000000 5 C 2.422854 1.388679 1.412751 2.167575 0.000000 6 H 3.402920 2.160245 2.171620 2.493144 1.085280 7 H 3.832628 1.091788 3.398551 4.298503 2.165106 8 H 1.091527 3.843557 2.151649 2.486049 3.412957 9 C 2.504360 1.488800 2.864003 3.952121 2.488336 10 C 1.477768 2.514988 2.483666 3.462569 2.891628 11 C 3.769040 2.458703 4.177631 5.256739 3.653585 12 H 4.229701 3.468196 4.879709 5.941867 4.571323 13 H 4.638865 2.721004 4.822787 5.880896 4.012676 14 C 2.459807 3.777691 3.673900 4.533025 4.218560 15 H 3.465354 4.233648 4.587121 5.507845 4.916354 16 H 2.730016 4.649744 4.047197 4.718864 4.871141 17 O 2.886223 1.943903 2.943044 3.793838 2.534948 18 S 2.311481 2.947152 2.755538 3.414990 3.067708 19 O 2.986376 4.021394 3.159487 3.373867 3.714940 6 7 8 9 10 6 H 0.000000 7 H 2.515566 0.000000 8 H 4.304797 4.915354 0.000000 9 C 3.465019 2.211609 3.485054 0.000000 10 C 3.974217 3.488936 2.194582 1.487970 0.000000 11 C 4.505844 2.689306 4.666973 1.339921 2.498279 12 H 5.482021 3.768388 4.962692 2.136422 2.789654 13 H 4.676053 2.506355 5.607732 2.135386 3.496015 14 C 5.295631 4.666152 2.671397 2.491488 1.341390 15 H 5.978683 4.959885 3.750305 2.779300 2.137761 16 H 5.928288 5.606172 2.487840 3.489717 2.134990 17 O 3.221847 2.319009 3.735288 2.470656 2.903617 18 S 3.847096 3.636542 2.790339 3.100870 2.767103 19 O 4.250920 4.689504 3.110577 4.402734 3.908335 11 12 13 14 15 11 C 0.000000 12 H 1.081162 0.000000 13 H 1.080833 1.803234 0.000000 14 C 2.975997 2.748541 4.056468 0.000000 15 H 2.745680 2.145497 3.774630 1.079297 0.000000 16 H 4.054868 3.774279 5.135498 1.079310 1.799136 17 O 3.408257 4.224826 3.772647 4.005852 4.549037 18 S 4.202123 4.800064 4.835233 3.672853 4.433047 19 O 5.582506 6.192360 6.198101 4.761986 5.637635 16 17 18 19 16 H 0.000000 17 O 4.706253 0.000000 18 S 4.060812 1.470750 0.000000 19 O 4.912111 2.614617 1.429189 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196345 0.853458 1.115204 2 6 0 -0.667751 -1.553777 0.090672 3 6 0 0.570266 -0.326306 1.742435 4 1 0 1.304413 -0.314364 2.550593 5 6 0 0.125302 -1.565604 1.230565 6 1 0 0.515561 -2.494520 1.633861 7 1 0 -0.869733 -2.471148 -0.465778 8 1 0 0.609697 1.805456 1.453245 9 6 0 -1.551772 -0.386831 -0.180013 10 6 0 -1.062285 0.917175 0.343460 11 6 0 -2.709313 -0.544723 -0.836180 12 1 0 -3.398034 0.264589 -1.035155 13 1 0 -3.052024 -1.495543 -1.219181 14 6 0 -1.706689 2.077744 0.150718 15 1 0 -2.631667 2.164749 -0.398581 16 1 0 -1.358815 3.022296 0.540222 17 8 0 0.668583 -0.875238 -1.147291 18 16 0 1.395276 0.354530 -0.797016 19 8 0 2.755364 0.502636 -0.383727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5516799 0.9407619 0.8603566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6310076201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001007 0.001218 0.000849 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646731212402E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022055 -0.000413593 -0.000028681 2 6 -0.000771408 -0.000644163 0.000887311 3 6 -0.000089401 -0.000042716 -0.000120857 4 1 -0.000003151 -0.000007861 0.000024003 5 6 -0.000153077 0.000350473 -0.000550926 6 1 0.000174796 0.000023000 -0.000134417 7 1 0.000173583 0.000105537 -0.000104475 8 1 0.000023672 0.000014334 -0.000035566 9 6 0.000422070 -0.000066335 -0.000055783 10 6 0.000104656 -0.000072715 -0.000120356 11 6 -0.000002686 0.000010324 0.000031583 12 1 -0.000005705 0.000004791 0.000003509 13 1 -0.000000051 -0.000010973 0.000000108 14 6 0.000087392 0.000011352 -0.000094517 15 1 -0.000000859 -0.000000696 -0.000008360 16 1 0.000003683 0.000005498 -0.000000216 17 8 -0.000292848 0.000389080 0.000628430 18 16 0.000329148 0.000360226 -0.000547240 19 8 0.000022238 -0.000015563 0.000226449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887311 RMS 0.000265041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859771 RMS 0.000208581 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06975 0.00216 0.00720 0.01051 0.01094 Eigenvalues --- 0.01686 0.01842 0.01927 0.01972 0.02173 Eigenvalues --- 0.02312 0.02802 0.03484 0.04412 0.04510 Eigenvalues --- 0.04989 0.06315 0.07374 0.08520 0.08590 Eigenvalues --- 0.09136 0.10048 0.10362 0.10652 0.10768 Eigenvalues --- 0.10834 0.12346 0.13349 0.14627 0.15206 Eigenvalues --- 0.17362 0.17554 0.25798 0.26344 0.26831 Eigenvalues --- 0.26925 0.27106 0.27875 0.27931 0.28097 Eigenvalues --- 0.31905 0.35946 0.37247 0.38677 0.44985 Eigenvalues --- 0.49044 0.53191 0.58569 0.67383 0.75638 Eigenvalues --- 0.76896 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 R18 1 0.75609 0.20704 -0.20458 0.17895 -0.17888 D6 D3 D15 D12 R9 1 0.17013 -0.16402 -0.16299 0.14834 0.13017 RFO step: Lambda0=4.059040525D-07 Lambda=-5.06466571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488211 RMS(Int)= 0.00005516 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62194 -0.00030 0.00000 0.00111 0.00111 2.62306 R2 2.06269 0.00001 0.00000 0.00031 0.00031 2.06300 R3 2.79258 -0.00013 0.00000 0.00012 0.00011 2.79269 R4 2.62422 -0.00062 0.00000 -0.00005 -0.00004 2.62418 R5 2.06318 -0.00007 0.00000 -0.00032 -0.00032 2.06286 R6 2.81342 -0.00038 0.00000 -0.00046 -0.00047 2.81296 R7 3.67344 0.00009 0.00000 -0.00528 -0.00528 3.66817 R8 2.06338 0.00002 0.00000 0.00013 0.00013 2.06351 R9 2.66971 -0.00035 0.00000 -0.00135 -0.00134 2.66837 R10 2.05088 -0.00001 0.00000 0.00020 0.00020 2.05108 R11 2.81186 -0.00019 0.00000 0.00003 0.00002 2.81188 R12 2.53208 -0.00001 0.00000 -0.00011 -0.00011 2.53198 R13 2.53486 -0.00001 0.00000 -0.00002 -0.00002 2.53484 R14 2.04310 0.00001 0.00000 0.00002 0.00002 2.04312 R15 2.04248 0.00001 0.00000 -0.00001 -0.00001 2.04247 R16 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03957 R17 2.03960 0.00001 0.00000 -0.00004 -0.00004 2.03956 R18 2.77931 0.00039 0.00000 0.00181 0.00181 2.78113 R19 2.70078 0.00009 0.00000 0.00088 0.00088 2.70166 A1 2.09387 -0.00004 0.00000 -0.00103 -0.00102 2.09285 A2 2.09703 0.00016 0.00000 0.00090 0.00087 2.09791 A3 2.03383 -0.00008 0.00000 -0.00066 -0.00066 2.03317 A4 2.11397 -0.00014 0.00000 0.00096 0.00096 2.11493 A5 2.08865 0.00029 0.00000 -0.00054 -0.00056 2.08809 A6 1.70433 -0.00022 0.00000 -0.00389 -0.00389 1.70044 A7 2.04439 -0.00004 0.00000 0.00099 0.00099 2.04538 A8 1.66684 0.00035 0.00000 0.00232 0.00233 1.66917 A9 1.58960 -0.00051 0.00000 -0.00331 -0.00332 1.58629 A10 2.10191 0.00007 0.00000 -0.00044 -0.00043 2.10148 A11 2.09119 -0.00016 0.00000 -0.00042 -0.00043 2.09076 A12 2.08235 0.00008 0.00000 0.00060 0.00061 2.08296 A13 2.05987 0.00007 0.00000 0.00029 0.00028 2.06015 A14 2.11493 0.00000 0.00000 -0.00033 -0.00032 2.11461 A15 2.09779 -0.00008 0.00000 -0.00020 -0.00020 2.09759 A16 2.01265 -0.00014 0.00000 -0.00055 -0.00058 2.01207 A17 2.10555 0.00008 0.00000 0.00035 0.00037 2.10592 A18 2.16486 0.00007 0.00000 0.00020 0.00021 2.16507 A19 2.01100 -0.00009 0.00000 -0.00031 -0.00034 2.01066 A20 2.11941 0.00003 0.00000 0.00048 0.00050 2.11991 A21 2.15274 0.00007 0.00000 -0.00015 -0.00014 2.15260 A22 2.15583 0.00000 0.00000 -0.00010 -0.00010 2.15574 A23 2.15450 -0.00001 0.00000 0.00006 0.00006 2.15455 A24 1.97285 0.00000 0.00000 0.00004 0.00004 1.97289 A25 2.15866 0.00000 0.00000 -0.00010 -0.00010 2.15857 A26 2.15374 0.00000 0.00000 0.00010 0.00010 2.15384 A27 1.97072 0.00000 0.00000 -0.00001 -0.00001 1.97071 A28 2.07129 0.00086 0.00000 0.01159 0.01159 2.08288 A29 2.24686 0.00000 0.00000 -0.00181 -0.00181 2.24505 D1 -0.03870 -0.00003 0.00000 -0.00216 -0.00216 -0.04086 D2 -3.04610 0.00013 0.00000 -0.00003 -0.00003 -3.04613 D3 -2.80730 -0.00014 0.00000 0.00042 0.00042 -2.80688 D4 0.46849 0.00002 0.00000 0.00256 0.00255 0.47104 D5 -0.42860 0.00009 0.00000 0.01067 0.01067 -0.41793 D6 2.70359 0.00015 0.00000 0.01380 0.01381 2.71739 D7 3.07358 -0.00003 0.00000 0.01326 0.01326 3.08684 D8 -0.07741 0.00003 0.00000 0.01639 0.01639 -0.06102 D9 2.91974 -0.00021 0.00000 -0.00336 -0.00335 2.91639 D10 -0.06623 -0.00009 0.00000 -0.00156 -0.00155 -0.06778 D11 -0.51575 0.00021 0.00000 0.00236 0.00237 -0.51338 D12 2.78147 0.00033 0.00000 0.00416 0.00417 2.78564 D13 1.15358 -0.00046 0.00000 -0.00388 -0.00388 1.14970 D14 -1.83239 -0.00033 0.00000 -0.00208 -0.00208 -1.83447 D15 0.52195 -0.00013 0.00000 0.01074 0.01074 0.53269 D16 -2.60378 -0.00021 0.00000 0.01063 0.01063 -2.59315 D17 -2.90204 0.00026 0.00000 0.01624 0.01625 -2.88580 D18 0.25541 0.00018 0.00000 0.01613 0.01614 0.27155 D19 -1.21356 0.00038 0.00000 0.01722 0.01722 -1.19634 D20 1.94390 0.00030 0.00000 0.01711 0.01711 1.96101 D21 -0.90890 -0.00022 0.00000 0.00932 0.00932 -0.89958 D22 -3.04640 -0.00011 0.00000 0.00860 0.00860 -3.03780 D23 1.18790 -0.00003 0.00000 0.00783 0.00783 1.19573 D24 0.01449 -0.00021 0.00000 -0.00896 -0.00896 0.00553 D25 3.00205 -0.00032 0.00000 -0.01075 -0.01075 2.99130 D26 -2.99442 -0.00004 0.00000 -0.00677 -0.00677 -3.00118 D27 -0.00686 -0.00016 0.00000 -0.00856 -0.00856 -0.01542 D28 -0.05172 -0.00001 0.00000 -0.01630 -0.01629 -0.06801 D29 3.09948 -0.00007 0.00000 -0.01950 -0.01950 3.07998 D30 3.07341 0.00008 0.00000 -0.01618 -0.01618 3.05723 D31 -0.05858 0.00001 0.00000 -0.01939 -0.01938 -0.07796 D32 3.11290 0.00004 0.00000 -0.00044 -0.00044 3.11246 D33 -0.02593 0.00004 0.00000 0.00005 0.00005 -0.02588 D34 -0.01139 -0.00005 0.00000 -0.00056 -0.00056 -0.01194 D35 3.13297 -0.00004 0.00000 -0.00006 -0.00006 3.13291 D36 -3.13164 -0.00004 0.00000 -0.00299 -0.00299 -3.13463 D37 -0.00332 -0.00003 0.00000 -0.00287 -0.00287 -0.00619 D38 -0.00023 0.00003 0.00000 0.00040 0.00040 0.00017 D39 3.12809 0.00003 0.00000 0.00052 0.00052 3.12861 D40 1.87649 -0.00045 0.00000 -0.01945 -0.01945 1.85703 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.042849 0.001800 NO RMS Displacement 0.014877 0.001200 NO Predicted change in Energy=-2.523707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236104 0.784637 1.115089 2 6 0 -0.687156 -1.587686 0.062893 3 6 0 0.578942 -0.411603 1.730060 4 1 0 1.310186 -0.426484 2.540887 5 6 0 0.107945 -1.632905 1.200494 6 1 0 0.481441 -2.575664 1.587487 7 1 0 -0.906853 -2.491003 -0.509279 8 1 0 0.670318 1.722097 1.467822 9 6 0 -1.545263 -0.397652 -0.188635 10 6 0 -1.017707 0.889382 0.339872 11 6 0 -2.713435 -0.521535 -0.833045 12 1 0 -3.384247 0.306100 -1.017346 13 1 0 -3.083755 -1.460376 -1.219861 14 6 0 -1.623984 2.070010 0.145321 15 1 0 -2.542730 2.186857 -0.408870 16 1 0 -1.248550 3.002628 0.537923 17 8 0 0.661089 -0.911340 -1.158867 18 16 0 1.426523 0.291543 -0.794019 19 8 0 2.788224 0.388272 -0.369369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754531 0.000000 3 C 1.388062 2.401171 0.000000 4 H 2.157167 3.387952 1.091962 0.000000 5 C 2.422442 1.388656 1.412040 2.167369 0.000000 6 H 3.402201 2.160118 2.170943 2.492943 1.085384 7 H 3.830763 1.091618 3.397960 4.298955 2.165519 8 H 1.091693 3.843335 2.151695 2.485418 3.412296 9 C 2.504151 1.488554 2.862487 3.950280 2.487694 10 C 1.477828 2.514328 2.484849 3.463389 2.893042 11 C 3.768434 2.458696 4.173888 5.251855 3.651110 12 H 4.228856 3.468089 4.875470 5.935942 4.568803 13 H 4.638269 2.721277 4.818434 5.875277 4.009343 14 C 2.460195 3.776662 3.677320 4.536582 4.221912 15 H 3.465630 4.232362 4.590409 5.511405 4.920031 16 H 2.730714 4.648849 4.051899 4.724172 4.875166 17 O 2.868419 1.941110 2.932983 3.787426 2.528480 18 S 2.303244 2.955239 2.753867 3.413312 3.069239 19 O 2.978933 4.021135 3.150925 3.364226 3.705877 6 7 8 9 10 6 H 0.000000 7 H 2.516139 0.000000 8 H 4.303573 4.913920 0.000000 9 C 3.464949 2.211899 3.485109 0.000000 10 C 3.976246 3.487169 2.194337 1.487982 0.000000 11 C 4.503960 2.692094 4.666654 1.339865 2.498382 12 H 5.480261 3.770862 4.961915 2.136327 2.789761 13 H 4.672868 2.511179 5.607569 2.135361 3.496095 14 C 5.300466 4.663220 2.670931 2.491401 1.341381 15 H 5.984368 4.956667 3.749887 2.779052 2.137698 16 H 5.933952 5.602979 2.487272 3.489675 2.135022 17 O 3.216320 2.318565 3.719485 2.464389 2.882217 18 S 3.845208 3.642566 2.781053 3.110143 2.759961 19 O 4.235026 4.686512 3.104817 4.407885 3.903748 11 12 13 14 15 11 C 0.000000 12 H 1.081173 0.000000 13 H 1.080827 1.803260 0.000000 14 C 2.976610 2.749854 4.056880 0.000000 15 H 2.746716 2.148404 3.775278 1.079294 0.000000 16 H 4.055264 3.775093 5.135775 1.079288 1.799112 17 O 3.412554 4.226929 3.785369 3.976294 4.519488 18 S 4.219227 4.815973 4.857281 3.653889 4.415374 19 O 5.595623 6.206934 6.214578 4.749814 5.626326 16 17 18 19 16 H 0.000000 17 O 4.673859 0.000000 18 S 4.034857 1.471710 0.000000 19 O 4.894240 2.614766 1.429655 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206040 0.824819 1.127668 2 6 0 -0.678776 -1.554097 0.057480 3 6 0 0.572723 -0.370579 1.730399 4 1 0 1.307362 -0.379653 2.538237 5 6 0 0.121564 -1.595307 1.191553 6 1 0 0.513443 -2.534666 1.568508 7 1 0 -0.884544 -2.456008 -0.522042 8 1 0 0.624797 1.766699 1.487246 9 6 0 -1.559070 -0.377439 -0.179900 10 6 0 -1.052546 0.914033 0.358267 11 6 0 -2.727411 -0.516449 -0.820911 12 1 0 -3.413679 0.300639 -0.995088 13 1 0 -3.082397 -1.458256 -1.214830 14 6 0 -1.680657 2.085295 0.176807 15 1 0 -2.603565 2.190628 -0.372758 16 1 0 -1.320422 3.020919 0.576435 17 8 0 0.652223 -0.842644 -1.163253 18 16 0 1.397437 0.370442 -0.790417 19 8 0 2.758878 0.487765 -0.370148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585762 0.9423126 0.8593093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7870317726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010041 -0.001414 0.003250 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644120278952E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142249 0.000258382 -0.000287647 2 6 -0.000007969 -0.000006953 -0.000264271 3 6 0.000007997 -0.000453941 0.000035815 4 1 -0.000020526 -0.000002085 0.000012535 5 6 0.000168390 0.000254327 0.000353209 6 1 0.000029285 -0.000000173 -0.000015531 7 1 0.000049279 0.000023646 -0.000046035 8 1 -0.000053637 0.000028087 0.000095428 9 6 -0.000003479 0.000061211 -0.000014782 10 6 -0.000121188 0.000008965 0.000055240 11 6 -0.000016343 -0.000000282 0.000038338 12 1 -0.000001318 0.000001866 -0.000005740 13 1 -0.000000596 -0.000001147 -0.000001043 14 6 0.000032246 0.000001595 -0.000032964 15 1 0.000001871 0.000001327 -0.000003657 16 1 -0.000005345 0.000001617 0.000002945 17 8 -0.000159129 -0.000268732 -0.000124863 18 16 -0.000115222 0.000095040 0.000165626 19 8 0.000073434 -0.000002750 0.000037396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453941 RMS 0.000124244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578836 RMS 0.000088338 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06702 0.00087 0.00714 0.01044 0.01096 Eigenvalues --- 0.01684 0.01826 0.01927 0.01972 0.02140 Eigenvalues --- 0.02314 0.02805 0.03512 0.04411 0.04511 Eigenvalues --- 0.05046 0.06248 0.07446 0.08520 0.08590 Eigenvalues --- 0.09126 0.10047 0.10357 0.10652 0.10768 Eigenvalues --- 0.10833 0.12341 0.13349 0.14628 0.15212 Eigenvalues --- 0.17362 0.17555 0.25799 0.26345 0.26831 Eigenvalues --- 0.26925 0.27106 0.27875 0.27931 0.28097 Eigenvalues --- 0.31517 0.35882 0.37235 0.38678 0.44957 Eigenvalues --- 0.49055 0.53189 0.58492 0.67447 0.75639 Eigenvalues --- 0.76897 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D15 D11 1 0.74762 -0.21476 0.19905 -0.18393 0.18234 R18 D3 D6 D12 D16 1 -0.17985 -0.16943 0.15727 0.14803 -0.14742 RFO step: Lambda0=2.079359140D-06 Lambda=-7.42902646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01550960 RMS(Int)= 0.00005558 Iteration 2 RMS(Cart)= 0.00009707 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62306 0.00030 0.00000 -0.00009 -0.00009 2.62297 R2 2.06300 0.00003 0.00000 0.00010 0.00010 2.06310 R3 2.79269 0.00007 0.00000 -0.00005 -0.00006 2.79263 R4 2.62418 0.00028 0.00000 -0.00022 -0.00022 2.62396 R5 2.06286 -0.00001 0.00000 -0.00030 -0.00030 2.06256 R6 2.81296 0.00008 0.00000 0.00007 0.00007 2.81302 R7 3.66817 -0.00025 0.00000 0.00158 0.00158 3.66975 R8 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R9 2.66837 -0.00021 0.00000 -0.00001 0.00000 2.66837 R10 2.05108 0.00000 0.00000 0.00016 0.00016 2.05123 R11 2.81188 0.00003 0.00000 0.00002 0.00001 2.81189 R12 2.53198 0.00000 0.00000 -0.00006 -0.00006 2.53192 R13 2.53484 0.00000 0.00000 0.00008 0.00008 2.53493 R14 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R15 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R16 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R17 2.03956 0.00000 0.00000 -0.00002 -0.00002 2.03954 R18 2.78113 0.00010 0.00000 -0.00054 -0.00054 2.78059 R19 2.70166 0.00008 0.00000 -0.00008 -0.00008 2.70158 A1 2.09285 0.00001 0.00000 -0.00063 -0.00062 2.09223 A2 2.09791 -0.00005 0.00000 0.00156 0.00153 2.09943 A3 2.03317 0.00002 0.00000 -0.00031 -0.00029 2.03288 A4 2.11493 0.00004 0.00000 0.00154 0.00155 2.11648 A5 2.08809 -0.00006 0.00000 -0.00180 -0.00182 2.08627 A6 1.70044 -0.00004 0.00000 0.00057 0.00058 1.70101 A7 2.04538 0.00002 0.00000 0.00084 0.00085 2.04622 A8 1.66917 0.00000 0.00000 -0.00606 -0.00606 1.66311 A9 1.58629 0.00001 0.00000 0.00344 0.00344 1.58973 A10 2.10148 -0.00001 0.00000 -0.00029 -0.00029 2.10119 A11 2.09076 0.00002 0.00000 0.00084 0.00083 2.09159 A12 2.08296 -0.00001 0.00000 -0.00039 -0.00038 2.08258 A13 2.06015 0.00003 0.00000 0.00069 0.00068 2.06083 A14 2.11461 -0.00001 0.00000 -0.00025 -0.00024 2.11436 A15 2.09759 -0.00002 0.00000 -0.00051 -0.00051 2.09708 A16 2.01207 0.00003 0.00000 0.00046 0.00041 2.01248 A17 2.10592 -0.00001 0.00000 -0.00031 -0.00029 2.10563 A18 2.16507 -0.00002 0.00000 -0.00021 -0.00020 2.16488 A19 2.01066 0.00001 0.00000 0.00020 0.00014 2.01080 A20 2.11991 -0.00001 0.00000 0.00024 0.00026 2.12017 A21 2.15260 0.00000 0.00000 -0.00041 -0.00039 2.15222 A22 2.15574 0.00000 0.00000 0.00002 0.00002 2.15575 A23 2.15455 0.00000 0.00000 0.00002 0.00002 2.15457 A24 1.97289 0.00000 0.00000 -0.00003 -0.00003 1.97286 A25 2.15857 0.00000 0.00000 -0.00005 -0.00005 2.15852 A26 2.15384 0.00000 0.00000 0.00010 0.00010 2.15394 A27 1.97071 0.00000 0.00000 -0.00006 -0.00006 1.97065 A28 2.08288 -0.00058 0.00000 -0.00315 -0.00315 2.07973 A29 2.24505 -0.00002 0.00000 -0.00005 -0.00005 2.24499 D1 -0.04086 -0.00004 0.00000 -0.00208 -0.00209 -0.04295 D2 -3.04613 -0.00005 0.00000 -0.00339 -0.00340 -3.04953 D3 -2.80688 0.00003 0.00000 -0.00389 -0.00390 -2.81078 D4 0.47104 0.00003 0.00000 -0.00520 -0.00521 0.46583 D5 -0.41793 -0.00002 0.00000 0.01795 0.01794 -0.39999 D6 2.71739 -0.00001 0.00000 0.02177 0.02176 2.73916 D7 3.08684 0.00005 0.00000 0.01628 0.01628 3.10312 D8 -0.06102 0.00007 0.00000 0.02010 0.02010 -0.04092 D9 2.91639 -0.00004 0.00000 -0.00025 -0.00025 2.91614 D10 -0.06778 -0.00002 0.00000 0.00029 0.00029 -0.06750 D11 -0.51338 0.00000 0.00000 0.00221 0.00222 -0.51116 D12 2.78564 0.00002 0.00000 0.00276 0.00276 2.78840 D13 1.14970 -0.00003 0.00000 0.00623 0.00623 1.15593 D14 -1.83447 -0.00001 0.00000 0.00677 0.00677 -1.82770 D15 0.53269 0.00000 0.00000 0.01078 0.01077 0.54346 D16 -2.59315 0.00000 0.00000 0.01549 0.01549 -2.57767 D17 -2.88580 0.00003 0.00000 0.01329 0.01329 -2.87251 D18 0.27155 0.00004 0.00000 0.01800 0.01800 0.28955 D19 -1.19634 0.00004 0.00000 0.00831 0.00832 -1.18802 D20 1.96101 0.00004 0.00000 0.01303 0.01303 1.97404 D21 -0.89958 0.00004 0.00000 0.00406 0.00407 -0.89551 D22 -3.03780 0.00001 0.00000 0.00368 0.00368 -3.03412 D23 1.19573 -0.00002 0.00000 0.00284 0.00284 1.19857 D24 0.00553 0.00000 0.00000 -0.00467 -0.00467 0.00086 D25 2.99130 -0.00002 0.00000 -0.00518 -0.00518 2.98612 D26 -3.00118 -0.00001 0.00000 -0.00597 -0.00598 -3.00716 D27 -0.01542 -0.00003 0.00000 -0.00648 -0.00649 -0.02191 D28 -0.06801 0.00001 0.00000 -0.01984 -0.01984 -0.08785 D29 3.07998 -0.00001 0.00000 -0.02374 -0.02374 3.05624 D30 3.05723 0.00001 0.00000 -0.02473 -0.02473 3.03250 D31 -0.07796 -0.00001 0.00000 -0.02863 -0.02863 -0.10660 D32 3.11246 0.00000 0.00000 -0.00375 -0.00375 3.10871 D33 -0.02588 0.00000 0.00000 -0.00390 -0.00390 -0.02978 D34 -0.01194 0.00000 0.00000 0.00139 0.00139 -0.01056 D35 3.13291 0.00000 0.00000 0.00124 0.00124 3.13414 D36 -3.13463 -0.00001 0.00000 -0.00354 -0.00354 -3.13817 D37 -0.00619 -0.00001 0.00000 -0.00369 -0.00369 -0.00988 D38 0.00017 0.00001 0.00000 0.00059 0.00059 0.00077 D39 3.12861 0.00001 0.00000 0.00045 0.00045 3.12906 D40 1.85703 -0.00003 0.00000 -0.00432 -0.00432 1.85272 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.053210 0.001800 NO RMS Displacement 0.015507 0.001200 NO Predicted change in Energy=-2.694553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229787 0.783949 1.124502 2 6 0 -0.683482 -1.586634 0.055225 3 6 0 0.574609 -0.415306 1.732343 4 1 0 1.301372 -0.432703 2.547148 5 6 0 0.111423 -1.635180 1.192686 6 1 0 0.491318 -2.578495 1.572257 7 1 0 -0.897707 -2.485955 -0.524956 8 1 0 0.656575 1.720573 1.488495 9 6 0 -1.546329 -0.398020 -0.186823 10 6 0 -1.017156 0.889667 0.338475 11 6 0 -2.722435 -0.524654 -0.816023 12 1 0 -3.398377 0.301051 -0.989966 13 1 0 -3.094644 -1.463999 -1.199789 14 6 0 -1.614440 2.072228 0.128183 15 1 0 -2.526335 2.189968 -0.437028 16 1 0 -1.238137 3.005725 0.517818 17 8 0 0.663794 -0.903130 -1.164953 18 16 0 1.428522 0.296605 -0.789560 19 8 0 2.788734 0.389589 -0.359478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756280 0.000000 3 C 1.388014 2.401568 0.000000 4 H 2.156955 3.388346 1.091969 0.000000 5 C 2.422983 1.388542 1.412043 2.167141 0.000000 6 H 3.402192 2.159937 2.170703 2.492193 1.085466 7 H 3.832001 1.091458 3.398632 4.299956 2.166208 8 H 1.091743 3.845470 2.151315 2.484573 3.412591 9 C 2.504239 1.488588 2.860397 3.947810 2.486313 10 C 1.477797 2.514685 2.485867 3.464459 2.894516 11 C 3.767452 2.458497 4.168528 5.245036 3.646771 12 H 4.227026 3.467915 4.869163 5.927666 4.564171 13 H 4.637612 2.720993 4.812543 5.867544 4.004012 14 C 2.460384 3.776146 3.681452 4.541809 4.225713 15 H 3.465758 4.230975 4.594505 5.516798 4.923972 16 H 2.731146 4.648807 4.057656 4.731815 4.880037 17 O 2.876839 1.941948 2.939429 3.795722 2.529718 18 S 2.310434 2.953102 2.756080 3.417847 3.065264 19 O 2.984280 4.016680 3.150543 3.367029 3.698229 6 7 8 9 10 6 H 0.000000 7 H 2.517192 0.000000 8 H 4.303058 4.915756 0.000000 9 C 3.464222 2.212355 3.485386 0.000000 10 C 3.978173 3.486346 2.194157 1.487986 0.000000 11 C 4.500039 2.694634 4.665786 1.339834 2.498229 12 H 5.475993 3.773193 4.959884 2.136310 2.789523 13 H 4.667490 2.515219 5.607140 2.135343 3.495992 14 C 5.305543 4.660186 2.670509 2.491183 1.341425 15 H 5.990133 4.952213 3.749519 2.778614 2.137711 16 H 5.940233 5.600163 2.486717 3.489554 2.135111 17 O 3.213863 2.313702 3.731575 2.469112 2.880974 18 S 3.837021 3.636482 2.795196 3.113765 2.757812 19 O 4.221285 4.678246 3.119716 4.409411 3.901540 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.080826 1.803241 0.000000 14 C 2.977074 2.751319 4.057020 0.000000 15 H 2.747956 2.152721 3.775745 1.079296 0.000000 16 H 4.055349 3.775621 5.135682 1.079276 1.799068 17 O 3.425134 4.240508 3.800217 3.964253 4.502672 18 S 4.231502 4.831060 4.871042 3.640701 4.398863 19 O 5.605110 6.219783 6.225436 4.738885 5.612249 16 17 18 19 16 H 0.000000 17 O 4.661352 0.000000 18 S 4.019905 1.471425 0.000000 19 O 4.881547 2.614437 1.429613 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202476 0.815013 1.141199 2 6 0 -0.679378 -1.552740 0.039763 3 6 0 0.568699 -0.387944 1.728870 4 1 0 1.299618 -0.406587 2.539923 5 6 0 0.121730 -1.606420 1.172633 6 1 0 0.517963 -2.549453 1.535847 7 1 0 -0.882556 -2.446262 -0.553210 8 1 0 0.616556 1.752437 1.517598 9 6 0 -1.561608 -0.374051 -0.179919 10 6 0 -1.049775 0.913463 0.362701 11 6 0 -2.738684 -0.509208 -0.805521 12 1 0 -3.428110 0.308506 -0.963569 13 1 0 -3.098249 -1.448204 -1.201986 14 6 0 -1.666228 2.089723 0.173443 15 1 0 -2.582580 2.201990 -0.385640 16 1 0 -1.302451 3.022846 0.575667 17 8 0 0.651228 -0.829823 -1.175984 18 16 0 1.399207 0.375706 -0.785702 19 8 0 2.759911 0.483125 -0.360567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598782 0.9424703 0.8585313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7537402557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003640 -0.000025 0.001056 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644658301212E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154297 -0.000356979 0.000125772 2 6 0.000066834 0.000011668 0.000048274 3 6 -0.000031742 0.000378489 -0.000074955 4 1 0.000038645 0.000002943 -0.000030690 5 6 -0.000087848 -0.000199739 -0.000092237 6 1 -0.000034981 0.000005907 0.000021015 7 1 -0.000103927 -0.000066372 0.000076238 8 1 0.000114469 -0.000079873 -0.000226443 9 6 -0.000101122 -0.000008383 0.000053201 10 6 0.000177121 -0.000015762 -0.000040642 11 6 0.000043968 0.000017487 -0.000061068 12 1 0.000000926 0.000001441 0.000001415 13 1 -0.000000476 -0.000002062 0.000002363 14 6 -0.000051295 0.000003057 0.000051289 15 1 -0.000000905 -0.000003383 0.000010426 16 1 0.000003596 -0.000002545 -0.000004474 17 8 0.000125036 0.000186848 0.000078976 18 16 0.000090606 0.000127681 0.000099664 19 8 -0.000094606 -0.000000422 -0.000038124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378489 RMS 0.000105578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328357 RMS 0.000108425 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06459 0.00110 0.00715 0.01065 0.01086 Eigenvalues --- 0.01682 0.01838 0.01926 0.01973 0.02126 Eigenvalues --- 0.02313 0.02803 0.03504 0.04408 0.04507 Eigenvalues --- 0.05017 0.06105 0.07476 0.08520 0.08590 Eigenvalues --- 0.09159 0.10047 0.10353 0.10652 0.10768 Eigenvalues --- 0.10832 0.12326 0.13378 0.14629 0.15236 Eigenvalues --- 0.17353 0.17566 0.25799 0.26347 0.26831 Eigenvalues --- 0.26925 0.27109 0.27876 0.27930 0.28097 Eigenvalues --- 0.31381 0.35842 0.37233 0.38680 0.44958 Eigenvalues --- 0.49060 0.53187 0.58418 0.67539 0.75638 Eigenvalues --- 0.76899 Eigenvectors required to have negative eigenvalues: R7 D4 D5 R18 D15 1 -0.75232 0.21305 -0.19625 0.18254 0.17939 D11 D3 D6 D16 D12 1 -0.17690 0.16735 -0.15279 0.14275 -0.14132 RFO step: Lambda0=2.462968907D-08 Lambda=-1.18282808D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053397 RMS(Int)= 0.00002605 Iteration 2 RMS(Cart)= 0.00004569 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 -0.00032 0.00000 -0.00002 -0.00002 2.62295 R2 2.06310 -0.00010 0.00000 -0.00007 -0.00007 2.06303 R3 2.79263 -0.00014 0.00000 0.00004 0.00004 2.79267 R4 2.62396 -0.00015 0.00000 -0.00004 -0.00004 2.62392 R5 2.06256 0.00003 0.00000 0.00016 0.00016 2.06271 R6 2.81302 -0.00005 0.00000 -0.00010 -0.00010 2.81292 R7 3.66975 0.00011 0.00000 0.00342 0.00342 3.67317 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66837 0.00003 0.00000 0.00010 0.00011 2.66848 R10 2.05123 -0.00001 0.00000 -0.00006 -0.00006 2.05117 R11 2.81189 -0.00013 0.00000 -0.00003 -0.00003 2.81185 R12 2.53192 -0.00001 0.00000 0.00006 0.00006 2.53198 R13 2.53493 0.00001 0.00000 -0.00005 -0.00005 2.53487 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03957 -0.00001 0.00000 0.00001 0.00001 2.03958 R17 2.03954 0.00000 0.00000 0.00002 0.00002 2.03955 R18 2.78059 0.00012 0.00000 0.00010 0.00010 2.78069 R19 2.70158 -0.00010 0.00000 0.00011 0.00011 2.70169 A1 2.09223 -0.00006 0.00000 0.00046 0.00047 2.09270 A2 2.09943 0.00017 0.00000 -0.00097 -0.00099 2.09844 A3 2.03288 -0.00007 0.00000 0.00021 0.00022 2.03310 A4 2.11648 -0.00010 0.00000 -0.00089 -0.00088 2.11559 A5 2.08627 0.00019 0.00000 0.00134 0.00133 2.08760 A6 1.70101 -0.00017 0.00000 -0.00095 -0.00095 1.70006 A7 2.04622 -0.00007 0.00000 -0.00053 -0.00052 2.04570 A8 1.66311 0.00033 0.00000 0.00380 0.00380 1.66691 A9 1.58973 -0.00019 0.00000 -0.00260 -0.00260 1.58713 A10 2.10119 0.00002 0.00000 0.00022 0.00023 2.10142 A11 2.09159 -0.00005 0.00000 -0.00055 -0.00056 2.09103 A12 2.08258 0.00002 0.00000 0.00021 0.00021 2.08279 A13 2.06083 -0.00015 0.00000 -0.00034 -0.00035 2.06048 A14 2.11436 0.00008 0.00000 0.00015 0.00015 2.11451 A15 2.09708 0.00005 0.00000 0.00017 0.00018 2.09726 A16 2.01248 -0.00014 0.00000 -0.00011 -0.00013 2.01235 A17 2.10563 0.00007 0.00000 0.00014 0.00014 2.10578 A18 2.16488 0.00007 0.00000 0.00003 0.00004 2.16492 A19 2.01080 -0.00004 0.00000 -0.00006 -0.00008 2.01071 A20 2.12017 0.00003 0.00000 -0.00024 -0.00023 2.11994 A21 2.15222 0.00001 0.00000 0.00029 0.00030 2.15252 A22 2.15575 0.00000 0.00000 0.00002 0.00002 2.15577 A23 2.15457 0.00000 0.00000 -0.00003 -0.00003 2.15454 A24 1.97286 0.00000 0.00000 0.00002 0.00002 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15394 0.00000 0.00000 -0.00003 -0.00003 2.15391 A27 1.97065 0.00000 0.00000 0.00002 0.00002 1.97068 A28 2.07973 -0.00016 0.00000 0.00108 0.00108 2.08081 A29 2.24499 0.00001 0.00000 -0.00007 -0.00007 2.24492 D1 -0.04295 0.00005 0.00000 0.00136 0.00136 -0.04159 D2 -3.04953 0.00014 0.00000 0.00240 0.00239 -3.04714 D3 -2.81078 -0.00005 0.00000 0.00225 0.00225 -2.80853 D4 0.46583 0.00005 0.00000 0.00328 0.00328 0.46911 D5 -0.39999 -0.00008 0.00000 -0.01218 -0.01218 -0.41217 D6 2.73916 -0.00003 0.00000 -0.01459 -0.01459 2.72457 D7 3.10312 -0.00017 0.00000 -0.01138 -0.01138 3.09174 D8 -0.04092 -0.00012 0.00000 -0.01379 -0.01379 -0.05472 D9 2.91614 -0.00007 0.00000 -0.00058 -0.00058 2.91556 D10 -0.06750 0.00002 0.00000 -0.00043 -0.00043 -0.06792 D11 -0.51116 -0.00004 0.00000 -0.00096 -0.00096 -0.51211 D12 2.78840 0.00005 0.00000 -0.00081 -0.00081 2.78759 D13 1.15593 -0.00033 0.00000 -0.00429 -0.00429 1.15164 D14 -1.82770 -0.00023 0.00000 -0.00414 -0.00415 -1.83185 D15 0.54346 0.00002 0.00000 -0.00809 -0.00810 0.53537 D16 -2.57767 -0.00006 0.00000 -0.01108 -0.01108 -2.58875 D17 -2.87251 0.00004 0.00000 -0.00854 -0.00854 -2.88104 D18 0.28955 -0.00003 0.00000 -0.01152 -0.01152 0.27803 D19 -1.18802 0.00031 0.00000 -0.00564 -0.00564 -1.19366 D20 1.97404 0.00023 0.00000 -0.00863 -0.00863 1.96541 D21 -0.89551 -0.00011 0.00000 -0.00286 -0.00285 -0.89836 D22 -3.03412 -0.00004 0.00000 -0.00258 -0.00258 -3.03670 D23 1.19857 0.00003 0.00000 -0.00201 -0.00201 1.19656 D24 0.00086 0.00000 0.00000 0.00316 0.00316 0.00402 D25 2.98612 -0.00009 0.00000 0.00301 0.00301 2.98912 D26 -3.00716 0.00009 0.00000 0.00417 0.00417 -3.00299 D27 -0.02191 0.00000 0.00000 0.00403 0.00402 -0.01788 D28 -0.08785 0.00005 0.00000 0.01395 0.01395 -0.07390 D29 3.05624 0.00000 0.00000 0.01641 0.01641 3.07265 D30 3.03250 0.00013 0.00000 0.01705 0.01705 3.04954 D31 -0.10660 0.00008 0.00000 0.01951 0.01951 -0.08709 D32 3.10871 0.00004 0.00000 0.00246 0.00246 3.11117 D33 -0.02978 0.00004 0.00000 0.00248 0.00248 -0.02729 D34 -0.01056 -0.00004 0.00000 -0.00079 -0.00079 -0.01135 D35 3.13414 -0.00004 0.00000 -0.00077 -0.00077 3.13337 D36 -3.13817 -0.00002 0.00000 0.00236 0.00236 -3.13581 D37 -0.00988 -0.00002 0.00000 0.00237 0.00237 -0.00752 D38 0.00077 0.00003 0.00000 -0.00025 -0.00025 0.00052 D39 3.12906 0.00003 0.00000 -0.00024 -0.00024 3.12882 D40 1.85272 0.00002 0.00000 0.00341 0.00341 1.85613 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.036137 0.001800 NO RMS Displacement 0.010535 0.001200 NO Predicted change in Energy=-5.916779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234049 0.784297 1.117949 2 6 0 -0.686658 -1.587683 0.060935 3 6 0 0.577628 -0.412847 1.730609 4 1 0 1.307843 -0.428565 2.542355 5 6 0 0.108788 -1.633765 1.198095 6 1 0 0.484860 -2.576634 1.582462 7 1 0 -0.904387 -2.489603 -0.514039 8 1 0 0.666150 1.721513 1.473947 9 6 0 -1.545854 -0.397895 -0.187912 10 6 0 -1.017684 0.889346 0.339440 11 6 0 -2.716594 -0.522490 -0.827506 12 1 0 -3.388864 0.304646 -1.008721 13 1 0 -3.087691 -1.461479 -1.213230 14 6 0 -1.620956 2.070669 0.139734 15 1 0 -2.537577 2.187841 -0.417905 16 1 0 -1.245141 3.003584 0.531254 17 8 0 0.663138 -0.908363 -1.161672 18 16 0 1.427489 0.293486 -0.792106 19 8 0 2.788551 0.389222 -0.365133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755225 0.000000 3 C 1.388003 2.401348 0.000000 4 H 2.157081 3.388072 1.091967 0.000000 5 C 2.422630 1.388521 1.412099 2.167320 0.000000 6 H 3.402136 2.159982 2.170835 2.492568 1.085435 7 H 3.831167 1.091540 3.398195 4.299230 2.165729 8 H 1.091706 3.844148 2.151559 2.485176 3.412425 9 C 2.504177 1.488536 2.861839 3.949542 2.487213 10 C 1.477818 2.514521 2.485172 3.463784 2.893496 11 C 3.768127 2.458577 4.172275 5.249846 3.649764 12 H 4.228272 3.467995 4.873580 5.933532 4.567389 13 H 4.638088 2.721099 4.816678 5.872993 4.007699 14 C 2.460223 3.776594 3.678656 4.538350 4.223148 15 H 3.465645 4.231993 4.591753 5.513255 4.921319 16 H 2.730833 4.648961 4.053757 4.726722 4.876763 17 O 2.871566 1.943758 2.935667 3.790207 2.530220 18 S 2.305104 2.955689 2.754135 3.413839 3.068252 19 O 2.980117 4.020792 3.150179 3.363741 3.703686 6 7 8 9 10 6 H 0.000000 7 H 2.516524 0.000000 8 H 4.303337 4.914486 0.000000 9 C 3.464812 2.212031 3.485201 0.000000 10 C 3.976903 3.486912 2.194290 1.487968 0.000000 11 C 4.502972 2.692933 4.666390 1.339865 2.498267 12 H 5.479210 3.771626 4.961279 2.136347 2.789606 13 H 4.671465 2.512513 5.607467 2.135358 3.496010 14 C 5.302202 4.662292 2.670747 2.491345 1.341396 15 H 5.986385 4.955303 3.749725 2.778928 2.137694 16 H 5.936057 5.602130 2.487048 3.489654 2.135073 17 O 3.216393 2.318810 3.723272 2.467475 2.882752 18 S 3.842487 3.641504 2.784582 3.111885 2.759405 19 O 4.230416 4.684826 3.108344 4.408857 3.903072 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.080832 1.803255 0.000000 14 C 2.976651 2.750143 4.056833 0.000000 15 H 2.746946 2.149459 3.775275 1.079299 0.000000 16 H 4.055195 3.775094 5.135661 1.079285 1.799092 17 O 3.418062 4.232435 3.791742 3.973081 4.514891 18 S 4.223801 4.821235 4.862520 3.649619 4.410256 19 O 5.599252 6.211426 6.218889 4.746146 5.621873 16 17 18 19 16 H 0.000000 17 O 4.670210 0.000000 18 S 4.029748 1.471480 0.000000 19 O 4.889690 2.614495 1.429671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205111 0.821133 1.131938 2 6 0 -0.680106 -1.553942 0.051809 3 6 0 0.571499 -0.376898 1.729463 4 1 0 1.305423 -0.389467 2.537912 5 6 0 0.120976 -1.599454 1.185029 6 1 0 0.514566 -2.540126 1.557041 7 1 0 -0.885118 -2.452840 -0.532496 8 1 0 0.622910 1.761425 1.496788 9 6 0 -1.560314 -0.376103 -0.179855 10 6 0 -1.051611 0.913823 0.359925 11 6 0 -2.731577 -0.513215 -0.815922 12 1 0 -3.418479 0.304440 -0.984876 13 1 0 -3.088480 -1.453912 -1.210771 14 6 0 -1.675576 2.086967 0.176231 15 1 0 -2.596475 2.194939 -0.376194 16 1 0 -1.313828 3.021606 0.576787 17 8 0 0.652683 -0.838094 -1.168613 18 16 0 1.398280 0.372239 -0.788569 19 8 0 2.759391 0.486124 -0.366235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590215 0.9422003 0.8588697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7608137209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002294 0.000037 -0.000616 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063719290E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005238 0.000012716 -0.000000675 2 6 -0.000010447 -0.000009612 0.000017978 3 6 -0.000000423 -0.000021787 0.000011003 4 1 -0.000000338 -0.000000659 0.000000111 5 6 0.000000192 0.000011736 -0.000000241 6 1 0.000001528 -0.000000315 -0.000000171 7 1 0.000004109 0.000003943 -0.000002253 8 1 -0.000001925 0.000005138 0.000005619 9 6 0.000020571 -0.000001500 -0.000002233 10 6 -0.000004796 -0.000001720 -0.000010592 11 6 0.000002293 -0.000000242 -0.000005409 12 1 -0.000000463 0.000000135 -0.000000088 13 1 -0.000000037 -0.000000205 -0.000000278 14 6 -0.000000176 -0.000000833 0.000003967 15 1 -0.000000432 0.000000290 -0.000000296 16 1 0.000000304 0.000000407 -0.000000337 17 8 -0.000012082 0.000007863 -0.000007543 18 16 -0.000006869 -0.000005216 -0.000012685 19 8 0.000003753 -0.000000137 0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021787 RMS 0.000006885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029794 RMS 0.000006798 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00084 0.00710 0.01061 0.01101 Eigenvalues --- 0.01685 0.01827 0.01926 0.01969 0.02099 Eigenvalues --- 0.02320 0.02811 0.03690 0.04410 0.04519 Eigenvalues --- 0.05091 0.06299 0.07518 0.08520 0.08591 Eigenvalues --- 0.09174 0.10047 0.10357 0.10652 0.10768 Eigenvalues --- 0.10833 0.12358 0.13405 0.14631 0.15272 Eigenvalues --- 0.17374 0.17581 0.25799 0.26347 0.26832 Eigenvalues --- 0.26926 0.27112 0.27877 0.27931 0.28098 Eigenvalues --- 0.31583 0.35896 0.37234 0.38689 0.44983 Eigenvalues --- 0.49069 0.53193 0.58633 0.67636 0.75639 Eigenvalues --- 0.76901 Eigenvectors required to have negative eigenvalues: R7 D4 D5 R18 D15 1 -0.74828 0.21439 -0.19938 0.18284 0.18082 D11 D3 D6 D16 D12 1 -0.17998 0.16914 -0.15512 0.14667 -0.14315 RFO step: Lambda0=9.039527113D-10 Lambda=-1.65270773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266749 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00002 0.00000 0.00009 0.00009 2.62303 R2 2.06303 0.00001 0.00000 0.00002 0.00002 2.06304 R3 2.79267 0.00001 0.00000 0.00004 0.00004 2.79272 R4 2.62392 0.00000 0.00000 0.00005 0.00005 2.62398 R5 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R6 2.81292 -0.00001 0.00000 -0.00001 -0.00001 2.81292 R7 3.67317 0.00000 0.00000 -0.00094 -0.00094 3.67223 R8 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R9 2.66848 -0.00001 0.00000 -0.00010 -0.00010 2.66838 R10 2.05117 0.00000 0.00000 0.00002 0.00002 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00003 0.00003 2.53201 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78069 -0.00001 0.00000 0.00006 0.00006 2.78075 R19 2.70169 0.00000 0.00000 0.00001 0.00001 2.70170 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09844 -0.00001 0.00000 -0.00027 -0.00028 2.09817 A3 2.03310 0.00000 0.00000 0.00001 0.00001 2.03312 A4 2.11559 0.00000 0.00000 -0.00014 -0.00014 2.11546 A5 2.08760 0.00000 0.00000 0.00030 0.00030 2.08790 A6 1.70006 0.00003 0.00000 0.00081 0.00081 1.70088 A7 2.04570 0.00000 0.00000 -0.00004 -0.00004 2.04566 A8 1.66691 -0.00001 0.00000 0.00000 0.00000 1.66691 A9 1.58713 -0.00002 0.00000 -0.00130 -0.00130 1.58583 A10 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A11 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A12 2.08279 0.00000 0.00000 0.00004 0.00004 2.08282 A13 2.06048 0.00001 0.00000 0.00013 0.00013 2.06061 A14 2.11451 0.00000 0.00000 -0.00008 -0.00008 2.11443 A15 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A16 2.01235 0.00000 0.00000 0.00011 0.00011 2.01245 A17 2.10578 0.00000 0.00000 -0.00004 -0.00004 2.10574 A18 2.16492 0.00000 0.00000 -0.00005 -0.00005 2.16487 A19 2.01071 0.00000 0.00000 0.00008 0.00008 2.01079 A20 2.11994 0.00000 0.00000 -0.00012 -0.00012 2.11982 A21 2.15252 0.00000 0.00000 0.00004 0.00004 2.15256 A22 2.15577 0.00000 0.00000 0.00002 0.00002 2.15579 A23 2.15454 0.00000 0.00000 -0.00002 -0.00002 2.15452 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00002 0.00002 2.15855 A26 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15390 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.08081 0.00001 0.00000 -0.00018 -0.00018 2.08063 A29 2.24492 0.00000 0.00000 -0.00004 -0.00004 2.24488 D1 -0.04159 0.00000 0.00000 -0.00017 -0.00017 -0.04176 D2 -3.04714 0.00000 0.00000 -0.00032 -0.00032 -3.04745 D3 -2.80853 0.00000 0.00000 0.00058 0.00058 -2.80795 D4 0.46911 0.00000 0.00000 0.00043 0.00043 0.46954 D5 -0.41217 0.00001 0.00000 -0.00227 -0.00227 -0.41444 D6 2.72457 0.00000 0.00000 -0.00283 -0.00283 2.72174 D7 3.09174 0.00001 0.00000 -0.00155 -0.00155 3.09019 D8 -0.05472 0.00000 0.00000 -0.00211 -0.00211 -0.05682 D9 2.91556 0.00000 0.00000 0.00018 0.00018 2.91574 D10 -0.06792 0.00000 0.00000 -0.00005 -0.00005 -0.06798 D11 -0.51211 0.00001 0.00000 0.00067 0.00067 -0.51145 D12 2.78759 0.00000 0.00000 0.00043 0.00043 2.78802 D13 1.15164 0.00000 0.00000 -0.00031 -0.00031 1.15133 D14 -1.83185 -0.00001 0.00000 -0.00055 -0.00055 -1.83239 D15 0.53537 0.00000 0.00000 -0.00252 -0.00252 0.53284 D16 -2.58875 0.00000 0.00000 -0.00340 -0.00340 -2.59215 D17 -2.88104 0.00000 0.00000 -0.00207 -0.00207 -2.88311 D18 0.27803 0.00000 0.00000 -0.00295 -0.00295 0.27508 D19 -1.19366 -0.00002 0.00000 -0.00275 -0.00275 -1.19641 D20 1.96541 -0.00002 0.00000 -0.00363 -0.00363 1.96179 D21 -0.89836 0.00000 0.00000 0.00091 0.00091 -0.89745 D22 -3.03670 0.00000 0.00000 0.00089 0.00089 -3.03581 D23 1.19656 0.00000 0.00000 0.00108 0.00108 1.19764 D24 0.00402 -0.00001 0.00000 0.00033 0.00033 0.00435 D25 2.98912 0.00000 0.00000 0.00056 0.00056 2.98968 D26 -3.00299 0.00000 0.00000 0.00019 0.00019 -3.00280 D27 -0.01788 0.00000 0.00000 0.00041 0.00041 -0.01747 D28 -0.07390 0.00000 0.00000 0.00315 0.00315 -0.07075 D29 3.07265 0.00000 0.00000 0.00372 0.00372 3.07637 D30 3.04954 -0.00001 0.00000 0.00406 0.00406 3.05360 D31 -0.08709 0.00000 0.00000 0.00463 0.00463 -0.08246 D32 3.11117 0.00000 0.00000 0.00077 0.00077 3.11194 D33 -0.02729 0.00000 0.00000 0.00075 0.00075 -0.02655 D34 -0.01135 0.00000 0.00000 -0.00019 -0.00019 -0.01154 D35 3.13337 0.00000 0.00000 -0.00022 -0.00022 3.13316 D36 -3.13581 0.00000 0.00000 0.00052 0.00052 -3.13529 D37 -0.00752 0.00000 0.00000 0.00055 0.00055 -0.00696 D38 0.00052 0.00000 0.00000 -0.00008 -0.00008 0.00043 D39 3.12882 0.00000 0.00000 -0.00005 -0.00005 3.12877 D40 1.85613 -0.00001 0.00000 -0.00094 -0.00094 1.85519 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-8.218523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234825 0.784842 1.117271 2 6 0 -0.687050 -1.587797 0.062484 3 6 0 0.578428 -0.411972 1.730662 4 1 0 1.309071 -0.427288 2.542024 5 6 0 0.108829 -1.633088 1.199407 6 1 0 0.484455 -2.575803 1.584609 7 1 0 -0.905414 -2.490301 -0.511341 8 1 0 0.667239 1.722244 1.472430 9 6 0 -1.545367 -0.397724 -0.188011 10 6 0 -1.017765 0.889462 0.340039 11 6 0 -2.714575 -0.521865 -0.830527 12 1 0 -3.385936 0.305575 -1.013704 13 1 0 -3.085197 -1.460774 -1.216907 14 6 0 -1.622511 2.070409 0.142591 15 1 0 -2.540026 2.187337 -0.413632 16 1 0 -1.247073 3.003234 0.534689 17 8 0 0.660984 -0.909840 -1.162029 18 16 0 1.426395 0.291782 -0.793800 19 8 0 2.787781 0.386843 -0.367695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755330 0.000000 3 C 1.388048 2.401420 0.000000 4 H 2.157124 3.388126 1.091962 0.000000 5 C 2.422604 1.388549 1.412048 2.167292 0.000000 6 H 3.402155 2.159964 2.170789 2.492539 1.085443 7 H 3.831329 1.091545 3.398207 4.299186 2.165678 8 H 1.091715 3.844270 2.151616 2.485250 3.412421 9 C 2.504258 1.488533 2.862170 3.949909 2.487452 10 C 1.477842 2.514601 2.485035 3.463631 2.893265 11 C 3.768337 2.458564 4.173205 5.250978 3.650624 12 H 4.228553 3.468000 4.874691 5.934929 4.568332 13 H 4.638289 2.721045 4.817707 5.874287 4.008749 14 C 2.460159 3.776768 3.678087 4.537615 4.222593 15 H 3.465610 4.232238 4.591205 5.512505 4.920769 16 H 2.730693 4.649104 4.052955 4.725648 4.876044 17 O 2.872067 1.943258 2.936384 3.791158 2.530681 18 S 2.305459 2.955112 2.754492 3.414461 3.068221 19 O 2.980120 4.019789 3.149992 3.363905 3.703068 6 7 8 9 10 6 H 0.000000 7 H 2.516356 0.000000 8 H 4.303394 4.914684 0.000000 9 C 3.465023 2.212004 3.485248 0.000000 10 C 3.976642 3.487157 2.194328 1.487967 0.000000 11 C 4.503924 2.692524 4.666508 1.339882 2.498246 12 H 5.480283 3.771244 4.961456 2.136374 2.789584 13 H 4.672707 2.511813 5.607576 2.135364 3.495992 14 C 5.301510 4.662824 2.670702 2.491371 1.341395 15 H 5.985645 4.955986 3.749678 2.778991 2.137704 16 H 5.935164 5.602663 2.486943 3.489669 2.135065 17 O 3.217237 2.318373 3.724014 2.465554 2.883036 18 S 3.842801 3.641030 2.785379 3.110268 2.759842 19 O 4.230138 4.683831 3.109028 4.407267 3.903293 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.080833 1.803254 0.000000 14 C 2.976482 2.749786 4.056715 0.000000 15 H 2.746642 2.148646 3.775073 1.079300 0.000000 16 H 4.055083 3.774867 5.135577 1.079286 1.799091 17 O 3.413915 4.228096 3.786873 3.974704 4.516533 18 S 4.220308 4.817373 4.858490 3.651872 4.412499 19 O 5.596060 6.207956 6.215039 4.748207 5.624004 16 17 18 19 16 H 0.000000 17 O 4.672439 0.000000 18 S 4.032900 1.471510 0.000000 19 O 4.892837 2.614502 1.429677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204844 0.824707 1.130019 2 6 0 -0.678310 -1.554349 0.056717 3 6 0 0.572548 -0.371330 1.730825 4 1 0 1.306677 -0.380939 2.539122 5 6 0 0.122924 -1.595768 1.190021 6 1 0 0.517113 -2.535059 1.564901 7 1 0 -0.882677 -2.455295 -0.524663 8 1 0 0.621695 1.766450 1.492227 9 6 0 -1.559025 -0.377748 -0.179246 10 6 0 -1.052616 0.913827 0.358742 11 6 0 -2.728428 -0.517081 -0.818283 12 1 0 -3.415387 0.299725 -0.991062 13 1 0 -3.083599 -1.458923 -1.211968 14 6 0 -1.679422 2.085406 0.174739 15 1 0 -2.601178 2.190851 -0.376745 16 1 0 -1.319302 3.021199 0.574066 17 8 0 0.652202 -0.840741 -1.166702 18 16 0 1.397270 0.371081 -0.790264 19 8 0 2.758455 0.486830 -0.368656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5582330 0.9422637 0.8593877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7677549003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001159 -0.000049 -0.000490 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644081016975E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008012 -0.000032842 -0.000015894 2 6 0.000000262 0.000014951 -0.000018014 3 6 0.000001972 0.000011363 -0.000024359 4 1 0.000003651 0.000000580 -0.000002286 5 6 -0.000002080 -0.000004371 0.000001756 6 1 0.000001212 0.000000896 -0.000001924 7 1 -0.000006202 -0.000004574 0.000002998 8 1 0.000007683 -0.000010478 -0.000017770 9 6 -0.000035431 0.000003511 0.000006125 10 6 0.000002769 0.000001858 0.000014068 11 6 -0.000008909 -0.000001427 0.000013404 12 1 0.000000837 -0.000000759 -0.000000278 13 1 0.000000198 0.000000975 0.000000267 14 6 0.000007229 0.000002230 -0.000011983 15 1 0.000000187 -0.000000298 -0.000000390 16 1 -0.000000266 -0.000000150 0.000000695 17 8 0.000036492 -0.000021766 0.000018993 18 16 -0.000003439 0.000040939 0.000038716 19 8 0.000001848 -0.000000639 -0.000004125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040939 RMS 0.000013654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088430 RMS 0.000022446 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06686 0.00057 0.00828 0.01056 0.01112 Eigenvalues --- 0.01683 0.01815 0.01923 0.01950 0.02061 Eigenvalues --- 0.02316 0.02815 0.03923 0.04411 0.04537 Eigenvalues --- 0.05132 0.06541 0.07549 0.08520 0.08591 Eigenvalues --- 0.09158 0.10048 0.10358 0.10653 0.10768 Eigenvalues --- 0.10833 0.12413 0.13494 0.14634 0.15346 Eigenvalues --- 0.17381 0.17641 0.25799 0.26348 0.26832 Eigenvalues --- 0.26927 0.27120 0.27878 0.27931 0.28098 Eigenvalues --- 0.31623 0.35938 0.37235 0.38707 0.45010 Eigenvalues --- 0.49083 0.53198 0.58759 0.67867 0.75640 Eigenvalues --- 0.76905 Eigenvectors required to have negative eigenvalues: R7 D4 D5 R18 D3 1 -0.75705 0.21586 -0.20723 0.18044 0.17381 D11 D15 D6 D12 D16 1 -0.17335 0.16774 -0.16569 -0.13797 0.13447 RFO step: Lambda0=2.227676599D-08 Lambda=-4.14361887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200651 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62303 -0.00002 0.00000 -0.00004 -0.00004 2.62299 R2 2.06304 -0.00001 0.00000 0.00000 0.00000 2.06304 R3 2.79272 -0.00002 0.00000 -0.00002 -0.00002 2.79270 R4 2.62398 -0.00002 0.00000 -0.00005 -0.00005 2.62393 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R7 3.67223 0.00000 0.00000 0.00084 0.00084 3.67307 R8 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R9 2.66838 -0.00002 0.00000 0.00005 0.00005 2.66843 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81185 -0.00002 0.00000 0.00000 0.00000 2.81185 R12 2.53201 0.00000 0.00000 -0.00002 -0.00002 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78075 0.00004 0.00000 -0.00003 -0.00003 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.09271 -0.00001 0.00000 -0.00003 -0.00002 2.09269 A2 2.09817 0.00002 0.00000 0.00021 0.00021 2.09838 A3 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 A4 2.11546 -0.00001 0.00000 0.00010 0.00010 2.11556 A5 2.08790 0.00003 0.00000 -0.00020 -0.00020 2.08771 A6 1.70088 -0.00008 0.00000 -0.00062 -0.00062 1.70026 A7 2.04566 -0.00001 0.00000 0.00003 0.00003 2.04569 A8 1.66691 0.00006 0.00000 0.00000 0.00000 1.66692 A9 1.58583 0.00002 0.00000 0.00087 0.00087 1.58670 A10 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A11 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A12 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A13 2.06061 -0.00002 0.00000 -0.00009 -0.00009 2.06052 A14 2.11443 0.00001 0.00000 0.00006 0.00006 2.11449 A15 2.09725 0.00001 0.00000 0.00000 0.00000 2.09725 A16 2.01245 -0.00002 0.00000 -0.00008 -0.00008 2.01237 A17 2.10574 0.00001 0.00000 0.00003 0.00003 2.10577 A18 2.16487 0.00001 0.00000 0.00004 0.00004 2.16491 A19 2.01079 -0.00001 0.00000 -0.00007 -0.00007 2.01072 A20 2.11982 0.00001 0.00000 0.00009 0.00009 2.11991 A21 2.15256 0.00001 0.00000 -0.00002 -0.00002 2.15254 A22 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08063 -0.00008 0.00000 0.00014 0.00014 2.08077 A29 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 D1 -0.04176 0.00001 0.00000 0.00006 0.00006 -0.04170 D2 -3.04745 0.00001 0.00000 0.00020 0.00020 -3.04725 D3 -2.80795 0.00000 0.00000 -0.00043 -0.00043 -2.80838 D4 0.46954 0.00001 0.00000 -0.00029 -0.00029 0.46925 D5 -0.41444 -0.00001 0.00000 0.00167 0.00167 -0.41277 D6 2.72174 0.00000 0.00000 0.00212 0.00212 2.72386 D7 3.09019 -0.00002 0.00000 0.00119 0.00119 3.09138 D8 -0.05682 0.00000 0.00000 0.00165 0.00165 -0.05517 D9 2.91574 -0.00002 0.00000 -0.00021 -0.00021 2.91553 D10 -0.06798 0.00000 0.00000 0.00000 0.00000 -0.06798 D11 -0.51145 -0.00001 0.00000 -0.00045 -0.00045 -0.51190 D12 2.78802 0.00000 0.00000 -0.00024 -0.00024 2.78778 D13 1.15133 -0.00003 0.00000 0.00016 0.00016 1.15149 D14 -1.83239 -0.00001 0.00000 0.00037 0.00037 -1.83202 D15 0.53284 0.00001 0.00000 0.00184 0.00184 0.53469 D16 -2.59215 0.00000 0.00000 0.00247 0.00247 -2.58968 D17 -2.88311 0.00001 0.00000 0.00162 0.00162 -2.88150 D18 0.27508 0.00000 0.00000 0.00225 0.00225 0.27733 D19 -1.19641 0.00009 0.00000 0.00208 0.00208 -1.19433 D20 1.96179 0.00008 0.00000 0.00270 0.00270 1.96449 D21 -0.89745 -0.00002 0.00000 -0.00072 -0.00072 -0.89817 D22 -3.03581 0.00000 0.00000 -0.00071 -0.00071 -3.03652 D23 1.19764 0.00001 0.00000 -0.00084 -0.00084 1.19680 D24 0.00435 0.00001 0.00000 -0.00029 -0.00029 0.00406 D25 2.98968 -0.00001 0.00000 -0.00050 -0.00050 2.98919 D26 -3.00280 0.00002 0.00000 -0.00015 -0.00015 -3.00295 D27 -0.01747 0.00000 0.00000 -0.00035 -0.00035 -0.01782 D28 -0.07075 0.00001 0.00000 -0.00232 -0.00232 -0.07307 D29 3.07637 -0.00001 0.00000 -0.00278 -0.00278 3.07359 D30 3.05360 0.00002 0.00000 -0.00297 -0.00297 3.05063 D31 -0.08246 0.00000 0.00000 -0.00344 -0.00344 -0.08589 D32 3.11194 0.00001 0.00000 -0.00056 -0.00056 3.11139 D33 -0.02655 0.00001 0.00000 -0.00054 -0.00054 -0.02709 D34 -0.01154 -0.00001 0.00000 0.00013 0.00013 -0.01141 D35 3.13316 -0.00001 0.00000 0.00015 0.00015 3.13330 D36 -3.13529 -0.00001 0.00000 -0.00041 -0.00041 -3.13570 D37 -0.00696 -0.00001 0.00000 -0.00044 -0.00044 -0.00740 D38 0.00043 0.00001 0.00000 0.00008 0.00008 0.00051 D39 3.12877 0.00001 0.00000 0.00005 0.00005 3.12882 D40 1.85519 0.00001 0.00000 0.00073 0.00073 1.85591 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006915 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy=-1.960426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234279 0.784383 1.117757 2 6 0 -0.686808 -1.587750 0.061397 3 6 0 0.577840 -0.412680 1.730643 4 1 0 1.308181 -0.428288 2.542276 5 6 0 0.108781 -1.633633 1.198468 6 1 0 0.484769 -2.576467 1.583017 7 1 0 -0.904669 -2.489805 -0.513314 8 1 0 0.666461 1.721647 1.473552 9 6 0 -1.545743 -0.397879 -0.187910 10 6 0 -1.017689 0.889344 0.339589 11 6 0 -2.716077 -0.522343 -0.828284 12 1 0 -3.388087 0.304884 -1.010045 13 1 0 -3.087067 -1.461312 -1.214163 14 6 0 -1.621283 2.070592 0.140420 15 1 0 -2.538127 2.187726 -0.416864 16 1 0 -1.245524 3.003482 0.532059 17 8 0 0.662536 -0.908639 -1.161738 18 16 0 1.427077 0.293213 -0.792508 19 8 0 2.788243 0.388803 -0.365793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755233 0.000000 3 C 1.388028 2.401356 0.000000 4 H 2.157102 3.388082 1.091966 0.000000 5 C 2.422615 1.388524 1.412075 2.167311 0.000000 6 H 3.402135 2.159972 2.170814 2.492561 1.085440 7 H 3.831175 1.091540 3.398180 4.299208 2.165712 8 H 1.091713 3.844168 2.151581 2.485195 3.412416 9 C 2.504194 1.488528 2.861935 3.949648 2.487284 10 C 1.477832 2.514532 2.485159 3.463764 2.893445 11 C 3.768184 2.458568 4.172533 5.250160 3.650002 12 H 4.228357 3.467991 4.873895 5.933925 4.567654 13 H 4.638139 2.721081 4.816955 5.873345 4.007983 14 C 2.460210 3.776633 3.678531 4.538179 4.223017 15 H 3.465641 4.232060 4.591639 5.513086 4.921199 16 H 2.730799 4.648989 4.053569 4.726460 4.876585 17 O 2.871554 1.943703 2.935817 3.790424 2.530382 18 S 2.305021 2.955619 2.754229 3.414012 3.068326 19 O 2.979955 4.020601 3.150127 3.363790 3.703604 6 7 8 9 10 6 H 0.000000 7 H 2.516475 0.000000 8 H 4.303345 4.914511 0.000000 9 C 3.464881 2.212016 3.485211 0.000000 10 C 3.976851 3.486957 2.194303 1.487965 0.000000 11 C 4.503245 2.692826 4.666424 1.339871 2.498262 12 H 5.479523 3.771524 4.961334 2.136356 2.789604 13 H 4.671808 2.512339 5.607496 2.135360 3.496005 14 C 5.302047 4.662417 2.670726 2.491357 1.341395 15 H 5.986230 4.955480 3.749705 2.778957 2.137696 16 H 5.935845 5.602248 2.487006 3.489662 2.135071 17 O 3.216665 2.318765 3.723328 2.466923 2.882687 18 S 3.842672 3.641453 2.784598 3.111399 2.759329 19 O 4.230447 4.684629 3.108315 4.408395 3.902976 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.080832 1.803254 0.000000 14 C 2.976622 2.750072 4.056817 0.000000 15 H 2.746891 2.149277 3.775248 1.079300 0.000000 16 H 4.055182 3.775062 5.135655 1.079286 1.799092 17 O 3.416935 4.231217 3.790477 3.973319 4.515147 18 S 4.222812 4.820090 4.861444 3.649921 4.410570 19 O 5.598359 6.210407 6.217871 4.746428 5.622183 16 17 18 19 16 H 0.000000 17 O 4.670581 0.000000 18 S 4.030239 1.471497 0.000000 19 O 4.890190 2.614482 1.429684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205224 0.821699 1.131584 2 6 0 -0.679810 -1.554067 0.052809 3 6 0 0.571827 -0.375988 1.729724 4 1 0 1.305843 -0.388035 2.538094 5 6 0 0.121373 -1.598853 1.185989 6 1 0 0.515067 -2.539293 1.558491 7 1 0 -0.884732 -2.453331 -0.530963 8 1 0 0.622883 1.762247 1.495958 9 6 0 -1.560006 -0.376399 -0.179716 10 6 0 -1.051719 0.913784 0.359832 11 6 0 -2.730813 -0.513814 -0.816569 12 1 0 -3.417629 0.303741 -0.986352 13 1 0 -3.087390 -1.454686 -1.211296 14 6 0 -1.676248 2.086650 0.176286 15 1 0 -2.597368 2.194206 -0.375854 16 1 0 -1.314774 3.021462 0.576686 17 8 0 0.652423 -0.838520 -1.168308 18 16 0 1.397931 0.372102 -0.788945 19 8 0 2.759106 0.486270 -0.366850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587981 0.9422626 0.8590300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7642522931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000976 0.000018 0.000402 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061510093E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000511 0.000003858 -0.000000504 2 6 -0.000001126 -0.000001085 -0.000001219 3 6 0.000000776 -0.000004728 -0.000000194 4 1 -0.000000065 -0.000000085 0.000000013 5 6 0.000002238 0.000002767 0.000000782 6 1 -0.000000094 -0.000000077 0.000000254 7 1 0.000000272 0.000000365 -0.000000372 8 1 -0.000000214 0.000000669 0.000001115 9 6 -0.000000519 0.000000154 0.000000572 10 6 -0.000003078 0.000000783 0.000000028 11 6 -0.000000067 0.000000039 0.000000154 12 1 0.000000033 -0.000000014 -0.000000071 13 1 -0.000000009 0.000000020 0.000000029 14 6 -0.000000001 -0.000000172 0.000000123 15 1 0.000000022 0.000000016 -0.000000108 16 1 -0.000000022 0.000000042 0.000000014 17 8 -0.000001379 -0.000002516 -0.000000766 18 16 0.000002751 -0.000000102 -0.000000030 19 8 0.000000993 0.000000066 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004728 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006318 RMS 0.000001546 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06606 0.00104 0.00898 0.01039 0.01123 Eigenvalues --- 0.01676 0.01792 0.01917 0.01935 0.02044 Eigenvalues --- 0.02312 0.02818 0.04065 0.04412 0.04560 Eigenvalues --- 0.05144 0.06457 0.07591 0.08520 0.08591 Eigenvalues --- 0.09184 0.10049 0.10360 0.10652 0.10767 Eigenvalues --- 0.10832 0.12492 0.13490 0.14635 0.15329 Eigenvalues --- 0.17405 0.17650 0.25799 0.26348 0.26832 Eigenvalues --- 0.26927 0.27120 0.27878 0.27931 0.28098 Eigenvalues --- 0.31685 0.35972 0.37235 0.38712 0.45015 Eigenvalues --- 0.49089 0.53205 0.58895 0.67889 0.75640 Eigenvalues --- 0.76904 Eigenvectors required to have negative eigenvalues: R7 D4 D5 R18 D3 1 -0.76033 0.21593 -0.20536 0.18045 0.17392 D11 D15 D6 R9 D16 1 -0.16773 0.16416 -0.16273 -0.13194 0.13112 RFO step: Lambda0=3.186148567D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000000 Iteration 2 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 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R4 2.62393 0.00000 0.00000 0.00001 0.00001 2.62394 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R7 3.67307 0.00000 0.00000 -0.00004 -0.00004 3.67303 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66843 0.00000 0.00000 -0.00001 -0.00001 2.66843 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A2 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A3 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A4 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A5 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A6 1.70026 0.00000 0.00000 -0.00002 -0.00002 1.70024 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.66692 0.00000 0.00000 -0.00001 -0.00001 1.66691 A9 1.58670 0.00001 0.00000 0.00004 0.00004 1.58674 A10 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A11 2.09101 0.00000 0.00000 0.00001 0.00001 2.09101 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A15 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A16 2.01237 0.00000 0.00000 0.00001 0.00001 2.01238 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10576 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08077 0.00001 0.00000 0.00001 0.00001 2.08078 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -0.04170 0.00000 0.00000 0.00000 0.00000 -0.04170 D2 -3.04725 0.00000 0.00000 -0.00001 -0.00001 -3.04726 D3 -2.80838 0.00000 0.00000 0.00000 0.00000 -2.80839 D4 0.46925 0.00000 0.00000 -0.00001 -0.00001 0.46923 D5 -0.41277 0.00000 0.00000 0.00002 0.00002 -0.41275 D6 2.72386 0.00000 0.00000 0.00002 0.00002 2.72388 D7 3.09138 0.00000 0.00000 0.00002 0.00002 3.09140 D8 -0.05517 0.00000 0.00000 0.00002 0.00002 -0.05515 D9 2.91553 0.00000 0.00000 0.00000 0.00000 2.91554 D10 -0.06798 0.00000 0.00000 -0.00001 -0.00001 -0.06799 D11 -0.51190 0.00000 0.00000 0.00000 0.00000 -0.51190 D12 2.78778 0.00000 0.00000 -0.00002 -0.00002 2.78776 D13 1.15149 0.00001 0.00000 0.00003 0.00003 1.15151 D14 -1.83202 0.00000 0.00000 0.00001 0.00001 -1.83201 D15 0.53469 0.00000 0.00000 0.00001 0.00001 0.53470 D16 -2.58968 0.00000 0.00000 0.00002 0.00002 -2.58966 D17 -2.88150 0.00000 0.00000 0.00001 0.00001 -2.88149 D18 0.27733 0.00000 0.00000 0.00001 0.00001 0.27734 D19 -1.19433 0.00000 0.00000 0.00002 0.00002 -1.19432 D20 1.96449 0.00000 0.00000 0.00002 0.00002 1.96451 D21 -0.89817 0.00000 0.00000 0.00006 0.00006 -0.89811 D22 -3.03652 0.00000 0.00000 0.00006 0.00006 -3.03646 D23 1.19680 0.00000 0.00000 0.00005 0.00005 1.19686 D24 0.00406 0.00000 0.00000 0.00001 0.00001 0.00406 D25 2.98919 0.00000 0.00000 0.00002 0.00002 2.98920 D26 -3.00295 0.00000 0.00000 0.00000 0.00000 -3.00295 D27 -0.01782 0.00000 0.00000 0.00001 0.00001 -0.01781 D28 -0.07307 0.00000 0.00000 -0.00002 -0.00002 -0.07309 D29 3.07359 0.00000 0.00000 -0.00002 -0.00002 3.07356 D30 3.05063 0.00000 0.00000 -0.00003 -0.00003 3.05061 D31 -0.08589 0.00000 0.00000 -0.00003 -0.00003 -0.08592 D32 3.11139 0.00000 0.00000 0.00000 0.00000 3.11138 D33 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13571 D37 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D38 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85591 0.00000 0.00000 -0.00007 -0.00007 1.85584 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.466340D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4778 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4885 -DE/DX = 0.0 ! ! R7 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R8 R(3,4) 1.092 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9021 -DE/DX = 0.0 ! ! A2 A(3,1,10) 120.2282 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.4877 -DE/DX = 0.0 ! ! A4 A(5,2,7) 121.2128 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.6168 -DE/DX = 0.0 ! ! A6 A(5,2,17) 97.4177 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2093 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.5073 -DE/DX = 0.0 ! ! A9 A(9,2,17) 90.9111 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4024 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.8059 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3362 -DE/DX = 0.0 ! ! A13 A(2,5,3) 118.0591 -DE/DX = 0.0 ! ! A14 A(2,5,6) 121.1512 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.1636 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.3004 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.6516 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0401 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.4618 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3316 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.5169 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6749 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2195 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6211 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.3891 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.5946 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -160.9085 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 26.886 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -23.65 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 156.0657 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 177.1231 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -3.1612 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0477 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.8948 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -29.3295 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 159.728 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 65.9753 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -104.9671 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 30.6352 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -148.3775 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -165.0975 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 15.8897 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -68.4302 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 112.557 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -51.4615 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) -173.9796 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 68.5717 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2324 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 171.2677 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -172.0564 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.0211 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -4.1866 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) 176.1036 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 174.7884 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -4.9213 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.2693 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.552 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.6536 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5251 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.6626 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) -0.424 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 0.0295 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 179.2681 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234279 0.784383 1.117757 2 6 0 -0.686808 -1.587750 0.061397 3 6 0 0.577840 -0.412680 1.730643 4 1 0 1.308181 -0.428288 2.542276 5 6 0 0.108781 -1.633633 1.198468 6 1 0 0.484769 -2.576467 1.583017 7 1 0 -0.904669 -2.489805 -0.513314 8 1 0 0.666461 1.721647 1.473552 9 6 0 -1.545743 -0.397879 -0.187910 10 6 0 -1.017689 0.889344 0.339589 11 6 0 -2.716077 -0.522343 -0.828284 12 1 0 -3.388087 0.304884 -1.010045 13 1 0 -3.087067 -1.461312 -1.214163 14 6 0 -1.621283 2.070592 0.140420 15 1 0 -2.538127 2.187726 -0.416864 16 1 0 -1.245524 3.003482 0.532059 17 8 0 0.662536 -0.908639 -1.161738 18 16 0 1.427077 0.293213 -0.792508 19 8 0 2.788243 0.388803 -0.365793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755233 0.000000 3 C 1.388028 2.401356 0.000000 4 H 2.157102 3.388082 1.091966 0.000000 5 C 2.422615 1.388524 1.412075 2.167311 0.000000 6 H 3.402135 2.159972 2.170814 2.492561 1.085440 7 H 3.831175 1.091540 3.398180 4.299208 2.165712 8 H 1.091713 3.844168 2.151581 2.485195 3.412416 9 C 2.504194 1.488528 2.861935 3.949648 2.487284 10 C 1.477832 2.514532 2.485159 3.463764 2.893445 11 C 3.768184 2.458568 4.172533 5.250160 3.650002 12 H 4.228357 3.467991 4.873895 5.933925 4.567654 13 H 4.638139 2.721081 4.816955 5.873345 4.007983 14 C 2.460210 3.776633 3.678531 4.538179 4.223017 15 H 3.465641 4.232060 4.591639 5.513086 4.921199 16 H 2.730799 4.648989 4.053569 4.726460 4.876585 17 O 2.871554 1.943703 2.935817 3.790424 2.530382 18 S 2.305021 2.955619 2.754229 3.414012 3.068326 19 O 2.979955 4.020601 3.150127 3.363790 3.703604 6 7 8 9 10 6 H 0.000000 7 H 2.516475 0.000000 8 H 4.303345 4.914511 0.000000 9 C 3.464881 2.212016 3.485211 0.000000 10 C 3.976851 3.486957 2.194303 1.487965 0.000000 11 C 4.503245 2.692826 4.666424 1.339871 2.498262 12 H 5.479523 3.771524 4.961334 2.136356 2.789604 13 H 4.671808 2.512339 5.607496 2.135360 3.496005 14 C 5.302047 4.662417 2.670726 2.491357 1.341395 15 H 5.986230 4.955480 3.749705 2.778957 2.137696 16 H 5.935845 5.602248 2.487006 3.489662 2.135071 17 O 3.216665 2.318765 3.723328 2.466923 2.882687 18 S 3.842672 3.641453 2.784598 3.111399 2.759329 19 O 4.230447 4.684629 3.108315 4.408395 3.902976 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.080832 1.803254 0.000000 14 C 2.976622 2.750072 4.056817 0.000000 15 H 2.746891 2.149277 3.775248 1.079300 0.000000 16 H 4.055182 3.775062 5.135655 1.079286 1.799092 17 O 3.416935 4.231217 3.790477 3.973319 4.515147 18 S 4.222812 4.820090 4.861444 3.649921 4.410570 19 O 5.598359 6.210407 6.217871 4.746428 5.622183 16 17 18 19 16 H 0.000000 17 O 4.670581 0.000000 18 S 4.030239 1.471497 0.000000 19 O 4.890190 2.614482 1.429684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205224 0.821699 1.131584 2 6 0 -0.679810 -1.554067 0.052809 3 6 0 0.571827 -0.375988 1.729724 4 1 0 1.305843 -0.388035 2.538094 5 6 0 0.121373 -1.598853 1.185989 6 1 0 0.515067 -2.539293 1.558491 7 1 0 -0.884732 -2.453331 -0.530963 8 1 0 0.622883 1.762247 1.495958 9 6 0 -1.560006 -0.376399 -0.179716 10 6 0 -1.051719 0.913784 0.359832 11 6 0 -2.730813 -0.513814 -0.816569 12 1 0 -3.417629 0.303741 -0.986352 13 1 0 -3.087390 -1.454686 -1.211296 14 6 0 -1.676248 2.086650 0.176286 15 1 0 -2.597368 2.194206 -0.375854 16 1 0 -1.314774 3.021462 0.576686 17 8 0 0.652423 -0.838520 -1.168308 18 16 0 1.397931 0.372102 -0.788945 19 8 0 2.759106 0.486270 -0.366850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587981 0.9422626 0.8590300 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996842 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900563 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400781 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624164 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810140 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628692 Mulliken charges: 1 1 C -0.349692 2 C 0.122872 3 C 0.003158 4 H 0.146561 5 C -0.353760 6 H 0.172582 7 H 0.145135 8 H 0.171412 9 C -0.008093 10 C 0.099437 11 C -0.327581 12 H 0.160331 13 H 0.158192 14 C -0.400781 15 H 0.161896 16 H 0.161327 17 O -0.624164 18 S 1.189860 19 O -0.628692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178279 2 C 0.268007 3 C 0.149719 5 C -0.181179 9 C -0.008093 10 C 0.099437 11 C -0.009058 14 C -0.077557 17 O -0.624164 18 S 1.189860 19 O -0.628692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3390 Z= 0.0815 Tot= 2.4974 N-N= 3.477642522931D+02 E-N=-6.237561572267D+02 KE=-3.449012863621D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|CJC415|08-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.2342792158,0.7843825872,1.11 77565009|C,-0.686808162,-1.5877500613,0.0613967356|C,0.5778401154,-0.4 126797215,1.730643382|H,1.3081814666,-0.4282876309,2.5422755501|C,0.10 87807668,-1.6336333488,1.1984680729|H,0.4847687129,-2.5764672633,1.583 0165615|H,-0.9046693045,-2.489805057,-0.5133136923|H,0.6664612999,1.72 16468884,1.4735520836|C,-1.5457428051,-0.3978794718,-0.1879097626|C,-1 .017689313,0.8893444489,0.339588531|C,-2.7160774386,-0.5223432641,-0.8 282841289|H,-3.3880873173,0.3048839863,-1.010045356|H,-3.0870666162,-1 .4613119431,-1.2141632171|C,-1.6212827412,2.0705924577,0.1404201412|H, -2.5381267845,2.1877259407,-0.416863805|H,-1.2455243532,3.0034815563,0 .5320589181|O,0.6625356357,-0.9086388531,-1.1617382346|S,1.4270766883, 0.2932133244,-0.792507801|O,2.7882426943,0.3888031048,-0.3657934394||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.224e-009|RMSF=1. 228e-006|Dipole=-0.9706142,0.1503251,0.0263692|PG=C01 [X(C8H8O2S1)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:46:16 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2342792158,0.7843825872,1.1177565009 C,0,-0.686808162,-1.5877500613,0.0613967356 C,0,0.5778401154,-0.4126797215,1.730643382 H,0,1.3081814666,-0.4282876309,2.5422755501 C,0,0.1087807668,-1.6336333488,1.1984680729 H,0,0.4847687129,-2.5764672633,1.5830165615 H,0,-0.9046693045,-2.489805057,-0.5133136923 H,0,0.6664612999,1.7216468884,1.4735520836 C,0,-1.5457428051,-0.3978794718,-0.1879097626 C,0,-1.017689313,0.8893444489,0.339588531 C,0,-2.7160774386,-0.5223432641,-0.8282841289 H,0,-3.3880873173,0.3048839863,-1.010045356 H,0,-3.0870666162,-1.4613119431,-1.2141632171 C,0,-1.6212827412,2.0705924577,0.1404201412 H,0,-2.5381267845,2.1877259407,-0.416863805 H,0,-1.2455243532,3.0034815563,0.5320589181 O,0,0.6625356357,-0.9086388531,-1.1617382346 S,0,1.4270766883,0.2932133244,-0.792507801 O,0,2.7882426943,0.3888031048,-0.3657934394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9021 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.2282 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.4877 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.2128 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.6168 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 97.4177 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2093 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.5073 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 90.9111 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.4024 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.8059 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3362 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.0591 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.1512 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.1636 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.3004 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.6516 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.0401 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.2059 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.4618 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.5169 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.4457 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2195 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6211 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.3891 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.5946 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -160.9085 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 26.886 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -23.65 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 156.0657 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 177.1231 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -3.1612 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0477 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.8948 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -29.3295 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 159.728 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 65.9753 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -104.9671 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 30.6352 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -148.3775 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -165.0975 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 15.8897 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -68.4302 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 112.557 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -51.4615 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) -173.9796 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 68.5717 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.2324 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.2677 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.0564 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.0211 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -4.1866 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 176.1036 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 174.7884 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -4.9213 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.2693 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.552 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.6536 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5251 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.6626 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) -0.424 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 0.0295 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 179.2681 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 106.3361 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 0.234279 0.784383 1.117757 2 6 0 -0.686808 -1.587750 0.061397 3 6 0 0.577840 -0.412680 1.730643 4 1 0 1.308181 -0.428288 2.542276 5 6 0 0.108781 -1.633633 1.198468 6 1 0 0.484769 -2.576467 1.583017 7 1 0 -0.904669 -2.489805 -0.513314 8 1 0 0.666461 1.721647 1.473552 9 6 0 -1.545743 -0.397879 -0.187910 10 6 0 -1.017689 0.889344 0.339589 11 6 0 -2.716077 -0.522343 -0.828284 12 1 0 -3.388087 0.304884 -1.010045 13 1 0 -3.087067 -1.461312 -1.214163 14 6 0 -1.621283 2.070592 0.140420 15 1 0 -2.538127 2.187726 -0.416864 16 1 0 -1.245524 3.003482 0.532059 17 8 0 0.662536 -0.908639 -1.161738 18 16 0 1.427077 0.293213 -0.792508 19 8 0 2.788243 0.388803 -0.365793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755233 0.000000 3 C 1.388028 2.401356 0.000000 4 H 2.157102 3.388082 1.091966 0.000000 5 C 2.422615 1.388524 1.412075 2.167311 0.000000 6 H 3.402135 2.159972 2.170814 2.492561 1.085440 7 H 3.831175 1.091540 3.398180 4.299208 2.165712 8 H 1.091713 3.844168 2.151581 2.485195 3.412416 9 C 2.504194 1.488528 2.861935 3.949648 2.487284 10 C 1.477832 2.514532 2.485159 3.463764 2.893445 11 C 3.768184 2.458568 4.172533 5.250160 3.650002 12 H 4.228357 3.467991 4.873895 5.933925 4.567654 13 H 4.638139 2.721081 4.816955 5.873345 4.007983 14 C 2.460210 3.776633 3.678531 4.538179 4.223017 15 H 3.465641 4.232060 4.591639 5.513086 4.921199 16 H 2.730799 4.648989 4.053569 4.726460 4.876585 17 O 2.871554 1.943703 2.935817 3.790424 2.530382 18 S 2.305021 2.955619 2.754229 3.414012 3.068326 19 O 2.979955 4.020601 3.150127 3.363790 3.703604 6 7 8 9 10 6 H 0.000000 7 H 2.516475 0.000000 8 H 4.303345 4.914511 0.000000 9 C 3.464881 2.212016 3.485211 0.000000 10 C 3.976851 3.486957 2.194303 1.487965 0.000000 11 C 4.503245 2.692826 4.666424 1.339871 2.498262 12 H 5.479523 3.771524 4.961334 2.136356 2.789604 13 H 4.671808 2.512339 5.607496 2.135360 3.496005 14 C 5.302047 4.662417 2.670726 2.491357 1.341395 15 H 5.986230 4.955480 3.749705 2.778957 2.137696 16 H 5.935845 5.602248 2.487006 3.489662 2.135071 17 O 3.216665 2.318765 3.723328 2.466923 2.882687 18 S 3.842672 3.641453 2.784598 3.111399 2.759329 19 O 4.230447 4.684629 3.108315 4.408395 3.902976 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.080832 1.803254 0.000000 14 C 2.976622 2.750072 4.056817 0.000000 15 H 2.746891 2.149277 3.775248 1.079300 0.000000 16 H 4.055182 3.775062 5.135655 1.079286 1.799092 17 O 3.416935 4.231217 3.790477 3.973319 4.515147 18 S 4.222812 4.820090 4.861444 3.649921 4.410570 19 O 5.598359 6.210407 6.217871 4.746428 5.622183 16 17 18 19 16 H 0.000000 17 O 4.670581 0.000000 18 S 4.030239 1.471497 0.000000 19 O 4.890190 2.614482 1.429684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205224 0.821699 1.131584 2 6 0 -0.679810 -1.554067 0.052809 3 6 0 0.571827 -0.375988 1.729724 4 1 0 1.305843 -0.388035 2.538094 5 6 0 0.121373 -1.598853 1.185989 6 1 0 0.515067 -2.539293 1.558491 7 1 0 -0.884732 -2.453331 -0.530963 8 1 0 0.622883 1.762247 1.495958 9 6 0 -1.560006 -0.376399 -0.179716 10 6 0 -1.051719 0.913784 0.359832 11 6 0 -2.730813 -0.513814 -0.816569 12 1 0 -3.417629 0.303741 -0.986352 13 1 0 -3.087390 -1.454686 -1.211296 14 6 0 -1.676248 2.086650 0.176286 15 1 0 -2.597368 2.194206 -0.375854 16 1 0 -1.314774 3.021462 0.576686 17 8 0 0.652423 -0.838520 -1.168308 18 16 0 1.397931 0.372102 -0.788945 19 8 0 2.759106 0.486270 -0.366850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587981 0.9422626 0.8590300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7642522931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061510627E-02 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996842 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900563 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400781 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624164 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810140 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628692 Mulliken charges: 1 1 C -0.349692 2 C 0.122872 3 C 0.003158 4 H 0.146561 5 C -0.353760 6 H 0.172582 7 H 0.145135 8 H 0.171412 9 C -0.008093 10 C 0.099437 11 C -0.327581 12 H 0.160331 13 H 0.158192 14 C -0.400781 15 H 0.161896 16 H 0.161327 17 O -0.624164 18 S 1.189860 19 O -0.628692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178279 2 C 0.268007 3 C 0.149719 5 C -0.181179 9 C -0.008093 10 C 0.099437 11 C -0.009058 14 C -0.077557 17 O -0.624164 18 S 1.189860 19 O -0.628692 APT charges: 1 1 C -0.612443 2 C 0.339077 3 C 0.309556 4 H 0.163261 5 C -0.744522 6 H 0.217049 7 H 0.145206 8 H 0.185964 9 C -0.023545 10 C 0.219199 11 C -0.397920 12 H 0.166714 13 H 0.215830 14 C -0.519308 15 H 0.170381 16 H 0.218238 17 O -0.566518 18 S 1.275779 19 O -0.762026 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.426479 2 C 0.484283 3 C 0.472817 5 C -0.527472 9 C -0.023545 10 C 0.219199 11 C -0.015376 14 C -0.130689 17 O -0.566518 18 S 1.275779 19 O -0.762026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3390 Z= 0.0815 Tot= 2.4974 N-N= 3.477642522931D+02 E-N=-6.237561572445D+02 KE=-3.449012863894D+01 Exact polarizability: 120.735 11.410 119.327 18.432 3.486 76.850 Approx polarizability: 95.245 15.573 98.094 20.921 3.372 65.974 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 --- -453.5335 -1.1865 -0.8912 -0.2063 0.2848 0.5028 Low frequencies --- 1.5875 57.3983 91.8987 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2512119 41.3790642 34.4265729 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 -- -453.5335 57.3983 91.8987 Red. masses -- 9.1989 3.7856 7.4139 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5335 0.1063 6.8377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 4 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 5 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 10 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 13 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8040 175.8639 222.9993 Red. masses -- 6.3130 10.7391 5.6718 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2272 6.3297 16.4914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 4 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 5 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 6 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 13 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 14 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 17 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 18 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7451 307.3428 329.2984 Red. masses -- 4.4659 12.7384 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1912 57.4835 7.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 4 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 5 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 6 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 13 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1503 402.0504 429.1225 Red. masses -- 11.7568 2.5724 3.0363 Frc consts -- 0.8015 0.2450 0.3294 IR Inten -- 81.9795 0.1842 7.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 2 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 3 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 4 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 5 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 11 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 12 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 17 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 18 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9141 492.4364 550.1943 Red. masses -- 2.7987 3.6321 3.5550 Frc consts -- 0.3412 0.5189 0.6341 IR Inten -- 7.3072 3.6367 2.4796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 3 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 4 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 5 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 13 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 18 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2453 604.6226 721.5827 Red. masses -- 1.1494 1.4050 3.4747 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5044 4.0196 4.1237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 2 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 4 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 5 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 10 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 11 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 12 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 13 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 17 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7294 824.2758 840.9486 Red. masses -- 1.3368 5.2221 3.0403 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6943 0.1224 1.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 4 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 5 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 13 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5431 920.2096 945.9425 Red. masses -- 2.6209 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6624 4.4349 7.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 4 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 5 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 10 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 13 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0937 981.8042 988.0882 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4853 13.3735 44.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 4 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 5 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 13 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0042 1039.1607 1137.3067 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1787 115.9115 13.2729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 4 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 13 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 14 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7193 1160.5592 1182.5712 Red. masses -- 1.4847 11.1874 1.0784 Frc consts -- 1.1503 8.8780 0.8885 IR Inten -- 40.8953 200.9496 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 4 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 5 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 13 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5194 1305.5626 1328.9148 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3016 15.3388 17.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 3 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 4 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 5 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 11 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 13 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 14 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 15 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2662 1371.2721 1435.2494 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6711 5.1105 IR Inten -- 5.1527 31.9713 6.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 4 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 5 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 13 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 14 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9660 1604.8848 1763.8541 Red. masses -- 10.2207 8.7242 9.9427 Frc consts -- 13.5485 13.2393 18.2255 IR Inten -- 258.6922 48.8438 7.7308 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 2 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 4 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 5 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 6 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 10 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 11 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 12 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 13 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 14 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 17 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2013 2723.4172 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0212 37.1322 41.5638 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 9 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 12 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 13 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 14 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1533 2739.2808 2750.0857 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5923 34.8263 135.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 4 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2467 2780.2976 2790.1355 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5129 217.5049 151.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 5 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 12 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 13 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 16 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.777411915.327232100.90579 X 0.99861 -0.02361 0.04719 Y 0.02260 0.99950 0.02199 Z -0.04769 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55880 0.94226 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43269 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.78 253.03 320.85 (Kelvin) 376.59 442.20 473.79 489.40 578.46 617.41 654.52 708.51 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.44 1323.97 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.87 1669.78 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.11 2309.07 2537.79 2544.04 3918.39 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103155D-43 -43.986510 -101.282682 Total V=0 0.273527D+17 16.437001 37.847593 Vib (Bot) 0.155953D-57 -57.807008 -133.105554 Vib (Bot) 1 0.359878D+01 0.556155 1.280595 Vib (Bot) 2 0.223655D+01 0.349579 0.804936 Vib (Bot) 3 0.139236D+01 0.143751 0.330998 Vib (Bot) 4 0.114369D+01 0.058310 0.134263 Vib (Bot) 5 0.885893D+00 -0.052619 -0.121159 Vib (Bot) 6 0.741426D+00 -0.129932 -0.299180 Vib (Bot) 7 0.616196D+00 -0.210281 -0.484190 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566247 Vib (Bot) 9 0.545839D+00 -0.262935 -0.605431 Vib (Bot) 10 0.442652D+00 -0.353937 -0.814971 Vib (Bot) 11 0.406313D+00 -0.391139 -0.900632 Vib (Bot) 12 0.375459D+00 -0.425438 -0.979606 Vib (Bot) 13 0.335989D+00 -0.473675 -1.090678 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254642 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388805 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403283 Vib (V=0) 0.413526D+03 2.616503 6.024721 Vib (V=0) 1 0.413335D+01 0.616302 1.419088 Vib (V=0) 2 0.279176D+01 0.445878 1.026673 Vib (V=0) 3 0.197941D+01 0.296536 0.682800 Vib (V=0) 4 0.174821D+01 0.242594 0.558594 Vib (V=0) 5 0.151725D+01 0.181058 0.416903 Vib (V=0) 6 0.139427D+01 0.144346 0.332368 Vib (V=0) 7 0.129354D+01 0.111778 0.257379 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124023D+01 0.093502 0.215297 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058530 0.134771 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772652D+06 5.887984 13.557584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000510 0.000003861 -0.000000507 2 6 -0.000001125 -0.000001084 -0.000001223 3 6 0.000000776 -0.000004733 -0.000000193 4 1 -0.000000065 -0.000000085 0.000000013 5 6 0.000002241 0.000002770 0.000000785 6 1 -0.000000094 -0.000000077 0.000000254 7 1 0.000000272 0.000000365 -0.000000372 8 1 -0.000000214 0.000000669 0.000001115 9 6 -0.000000518 0.000000154 0.000000570 10 6 -0.000003079 0.000000782 0.000000030 11 6 -0.000000068 0.000000039 0.000000155 12 1 0.000000033 -0.000000015 -0.000000071 13 1 -0.000000009 0.000000020 0.000000028 14 6 -0.000000001 -0.000000171 0.000000122 15 1 0.000000022 0.000000016 -0.000000109 16 1 -0.000000022 0.000000042 0.000000015 17 8 -0.000001382 -0.000002518 -0.000000764 18 16 0.000002753 -0.000000101 -0.000000027 19 8 0.000000991 0.000000066 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004733 RMS 0.000001229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006317 RMS 0.000001546 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 --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07776 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18471 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27650 0.27936 0.28115 Eigenvalues --- 0.28715 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61819 0.75672 0.76880 Eigenvalues --- 0.83761 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D5 D3 1 -0.77735 0.21984 0.18900 -0.18259 0.16065 R9 R1 D11 R4 D15 1 -0.15878 0.15195 -0.14973 0.14620 0.14245 Angle between quadratic step and forces= 64.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 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 2.62299 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R4 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R7 3.67307 0.00000 0.00000 -0.00001 -0.00001 3.67305 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A2 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A3 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A4 2.11556 0.00000 0.00000 0.00000 0.00000 2.11557 A5 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A6 1.70026 0.00000 0.00000 -0.00001 -0.00001 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.66692 0.00000 0.00000 -0.00001 -0.00001 1.66690 A9 1.58670 0.00001 0.00000 0.00002 0.00002 1.58672 A10 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A11 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A15 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A16 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08077 0.00001 0.00000 0.00000 0.00000 2.08077 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -0.04170 0.00000 0.00000 0.00000 0.00000 -0.04170 D2 -3.04725 0.00000 0.00000 -0.00001 -0.00001 -3.04726 D3 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D4 0.46925 0.00000 0.00000 -0.00001 -0.00001 0.46924 D5 -0.41277 0.00000 0.00000 0.00002 0.00002 -0.41275 D6 2.72386 0.00000 0.00000 0.00002 0.00002 2.72388 D7 3.09138 0.00000 0.00000 0.00002 0.00002 3.09140 D8 -0.05517 0.00000 0.00000 0.00002 0.00002 -0.05515 D9 2.91553 0.00000 0.00000 0.00000 0.00000 2.91553 D10 -0.06798 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D11 -0.51190 0.00000 0.00000 0.00000 0.00000 -0.51189 D12 2.78778 0.00000 0.00000 -0.00001 -0.00001 2.78777 D13 1.15149 0.00001 0.00000 0.00002 0.00002 1.15151 D14 -1.83202 0.00000 0.00000 0.00001 0.00001 -1.83201 D15 0.53469 0.00000 0.00000 0.00001 0.00001 0.53469 D16 -2.58968 0.00000 0.00000 0.00001 0.00001 -2.58967 D17 -2.88150 0.00000 0.00000 0.00001 0.00001 -2.88149 D18 0.27733 0.00000 0.00000 0.00001 0.00001 0.27734 D19 -1.19433 0.00000 0.00000 0.00001 0.00001 -1.19432 D20 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 D21 -0.89817 0.00000 0.00000 0.00004 0.00004 -0.89814 D22 -3.03652 0.00000 0.00000 0.00004 0.00004 -3.03648 D23 1.19680 0.00000 0.00000 0.00003 0.00003 1.19683 D24 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D25 2.98919 0.00000 0.00000 0.00001 0.00001 2.98920 D26 -3.00295 0.00000 0.00000 0.00000 0.00000 -3.00296 D27 -0.01782 0.00000 0.00000 0.00000 0.00000 -0.01782 D28 -0.07307 0.00000 0.00000 -0.00002 -0.00002 -0.07309 D29 3.07359 0.00000 0.00000 -0.00002 -0.00002 3.07357 D30 3.05063 0.00000 0.00000 -0.00002 -0.00002 3.05061 D31 -0.08589 0.00000 0.00000 -0.00003 -0.00003 -0.08592 D32 3.11139 0.00000 0.00000 0.00000 0.00000 3.11138 D33 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13571 D37 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D38 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85591 0.00000 0.00000 -0.00004 -0.00004 1.85587 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.496404D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4778 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4885 -DE/DX = 0.0 ! ! R7 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R8 R(3,4) 1.092 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9021 -DE/DX = 0.0 ! ! A2 A(3,1,10) 120.2282 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.4877 -DE/DX = 0.0 ! ! A4 A(5,2,7) 121.2128 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.6168 -DE/DX = 0.0 ! ! A6 A(5,2,17) 97.4177 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2093 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.5073 -DE/DX = 0.0 ! ! A9 A(9,2,17) 90.9111 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4024 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.8059 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3362 -DE/DX = 0.0 ! ! A13 A(2,5,3) 118.0591 -DE/DX = 0.0 ! ! A14 A(2,5,6) 121.1512 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.1636 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.3004 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.6516 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0401 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.4618 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3316 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.5169 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6749 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2195 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6211 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.3891 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.5946 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -160.9085 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 26.886 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -23.65 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 156.0657 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 177.1231 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -3.1612 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0477 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.8948 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -29.3295 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 159.728 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 65.9753 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -104.9671 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 30.6352 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -148.3775 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -165.0975 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 15.8897 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -68.4302 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 112.557 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -51.4615 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) -173.9796 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 68.5717 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2324 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 171.2677 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -172.0564 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.0211 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -4.1866 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) 176.1036 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 174.7884 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -4.9213 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.2693 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.552 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.6536 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5251 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.6626 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) -0.424 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 0.0295 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 179.2681 -DE/DX = 0.0 ! ! 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19,0.00000006,0.00000009,-0.00000001,-0.00000224,-0.00000277,-0.000000 78,0.00000009,0.00000008,-0.00000025,-0.00000027,-0.00000036,0.0000003 7,0.00000021,-0.00000067,-0.00000112,0.00000052,-0.00000015,-0.0000005 7,0.00000308,-0.00000078,-0.00000003,0.00000007,-0.00000004,-0.0000001 5,-0.00000003,0.00000001,0.00000007,0.,-0.00000002,-0.00000003,0.,0.00 000017,-0.00000012,-0.00000002,-0.00000002,0.00000011,0.00000002,-0.00 000004,-0.00000001,0.00000138,0.00000252,0.00000076,-0.00000275,0.0000 0010,0.00000003,-0.00000099,-0.00000007,-0.00000018|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker 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 Thu Mar 08 10:46:20 2018.