Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8468. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.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 2.55694 1.1057 0.26496 C 1.4924 1.3905 -0.52332 C 0.5167 0.36748 -0.88875 C 0.72769 -0.97818 -0.37431 C 1.87126 -1.21297 0.49571 C 2.75387 -0.2278 0.7907 H 3.28954 1.86825 0.52946 H 1.32916 2.39372 -0.91494 H 1.99564 -2.22121 0.89154 H 3.61895 -0.40343 1.42582 S -2.06534 0.28905 0.30691 O -1.75978 -1.13322 0.38504 O -1.80332 1.35055 1.2191 C -0.62808 0.70818 -1.56878 H -0.82717 1.72865 -1.86397 H -1.22491 -0.00735 -2.11731 C -0.21287 -1.96295 -0.57339 H -0.9127 -1.96253 -1.40347 H -0.18574 -2.89933 -0.0278 Add virtual bond connecting atoms C17 and O12 Dist= 3.78D+00. Add virtual bond connecting atoms H18 and O12 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4568 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4239 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.0 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1457 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8027 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4796 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7171 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5568 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3677 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0753 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5334 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4451 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6421 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2932 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 120.7421 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.5201 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6267 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1083 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1494 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9916 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8578 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.9084 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 122.7897 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 114.5465 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 121.5077 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.1427 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.6181 calculate D2E/DX2 analytically ! ! A25 A(4,17,12) 99.3472 calculate D2E/DX2 analytically ! ! A26 A(4,17,18) 123.4243 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 121.8813 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 97.8467 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.6557 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3074 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4288 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3766 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1455 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4638 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.841 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2316 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0111 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.0336 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8023 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -7.1531 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5688 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 173.9566 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -171.3874 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 1.0004 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 1.0904 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 160.9731 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 173.8443 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -26.2729 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3588 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.3914 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -174.7642 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) 5.9861 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,12) -61.1496 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 25.8665 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -166.5357 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,12) 111.0685 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -161.9154 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 5.6825 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5083 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8979 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.273 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3208 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) -100.8235 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) -133.9845 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,4) 40.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) 164.2643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556938 1.105702 0.264958 2 6 0 1.492402 1.390504 -0.523324 3 6 0 0.516698 0.367483 -0.888749 4 6 0 0.727687 -0.978184 -0.374307 5 6 0 1.871261 -1.212970 0.495713 6 6 0 2.753873 -0.227801 0.790698 7 1 0 3.289538 1.868245 0.529458 8 1 0 1.329157 2.393715 -0.914936 9 1 0 1.995640 -2.221212 0.891543 10 1 0 3.618951 -0.403427 1.425824 11 16 0 -2.065340 0.289049 0.306914 12 8 0 -1.759781 -1.133216 0.385043 13 8 0 -1.803323 1.350547 1.219097 14 6 0 -0.628076 0.708184 -1.568780 15 1 0 -0.827168 1.728650 -1.863968 16 1 0 -1.224914 -0.007348 -2.117311 17 6 0 -0.212866 -1.962952 -0.573389 18 1 0 -0.912702 -1.962530 -1.403470 19 1 0 -0.185740 -2.899333 -0.027800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354894 0.000000 3 C 2.457354 1.460173 0.000000 4 C 2.845593 2.493527 1.456017 0.000000 5 C 2.428918 2.821356 2.499882 1.455960 0.000000 6 C 1.446864 2.436570 2.860045 2.454738 1.355204 7 H 1.090016 2.136887 3.457201 3.934721 3.392128 8 H 2.135082 1.089239 2.183207 3.467528 3.910497 9 H 3.431621 3.911469 3.472470 2.180642 1.090277 10 H 2.180127 3.396995 3.946584 3.454016 2.138898 11 S 4.694053 3.815760 2.846521 3.141805 4.217646 12 O 4.864282 4.215565 3.009485 2.605407 3.633604 13 O 4.470146 3.728194 3.285107 3.790506 4.538444 14 C 3.696611 2.460684 1.374419 2.471578 3.768242 15 H 4.046302 2.700384 2.147045 3.458846 4.637105 16 H 4.606136 3.446533 2.164041 2.791637 4.227022 17 C 4.217971 3.762461 2.462243 1.376242 2.459479 18 H 4.923018 4.219244 2.781561 2.172324 3.452417 19 H 4.862951 4.632969 3.450614 2.155279 2.710930 6 7 8 9 10 6 C 0.000000 7 H 2.179126 0.000000 8 H 3.436764 2.491081 0.000000 9 H 2.135129 4.304525 5.000512 0.000000 10 H 1.087469 2.464240 4.306544 2.494982 0.000000 11 S 4.870934 5.587316 4.176739 4.809861 5.834608 12 O 4.621407 5.875819 4.865257 3.942520 5.526896 13 O 4.841771 5.165351 3.931250 5.224641 5.702650 14 C 4.228568 4.593043 2.664449 4.638797 5.314186 15 H 4.868142 4.763952 2.448001 5.582338 5.927601 16 H 4.933139 5.559093 3.705953 4.932176 6.014459 17 C 3.697705 5.306710 4.634117 2.662747 4.594757 18 H 4.611662 6.005820 4.923563 3.713819 5.565212 19 H 4.055656 5.926035 5.576583 2.462409 4.776844 11 12 13 14 15 11 S 0.000000 12 O 1.456814 0.000000 13 O 1.423906 2.620424 0.000000 14 C 2.399923 2.913578 3.092910 0.000000 15 H 2.884138 3.757405 3.255938 1.080798 0.000000 16 H 2.582834 2.795610 3.648295 1.081244 1.798909 17 C 3.045998 2.000000 4.089234 2.880654 3.958647 18 H 3.053456 2.145713 4.318280 2.690920 3.720777 19 H 3.716276 2.401502 4.715168 3.947716 5.020077 16 17 18 19 16 H 0.000000 17 C 2.689298 0.000000 18 H 2.104705 1.085728 0.000000 19 H 3.716116 1.084072 1.816189 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556938 -1.105702 -0.264958 2 6 0 1.492402 -1.390504 0.523324 3 6 0 0.516698 -0.367483 0.888749 4 6 0 0.727687 0.978184 0.374307 5 6 0 1.871261 1.212970 -0.495713 6 6 0 2.753873 0.227801 -0.790698 7 1 0 3.289538 -1.868245 -0.529458 8 1 0 1.329157 -2.393715 0.914936 9 1 0 1.995640 2.221212 -0.891543 10 1 0 3.618951 0.403427 -1.425824 11 16 0 -2.065340 -0.289049 -0.306914 12 8 0 -1.759781 1.133216 -0.385043 13 8 0 -1.803323 -1.350547 -1.219097 14 6 0 -0.628076 -0.708184 1.568780 15 1 0 -0.827168 -1.728650 1.863968 16 1 0 -1.224914 0.007348 2.117311 17 6 0 -0.212866 1.962952 0.573389 18 1 0 -0.912702 1.962530 1.403470 19 1 0 -0.185740 2.899333 0.027800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6541325 0.8075057 0.6943296 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2064828622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.504082985429E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16897 -1.09741 -1.08404 -1.01332 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84440 -0.77143 -0.75030 -0.71334 Alpha occ. eigenvalues -- -0.63112 -0.60887 -0.58883 -0.56831 -0.54589 Alpha occ. eigenvalues -- -0.53564 -0.52462 -0.51719 -0.50978 -0.49446 Alpha occ. eigenvalues -- -0.47793 -0.45354 -0.44421 -0.43186 -0.42724 Alpha occ. eigenvalues -- -0.39685 -0.37452 -0.34299 -0.30779 Alpha virt. eigenvalues -- -0.03034 -0.01402 0.01950 0.03309 0.04589 Alpha virt. eigenvalues -- 0.09470 0.10277 0.14428 0.14604 0.16290 Alpha virt. eigenvalues -- 0.17248 0.18419 0.18875 0.19556 0.20822 Alpha virt. eigenvalues -- 0.20993 0.21210 0.21600 0.21706 0.22553 Alpha virt. eigenvalues -- 0.22797 0.22943 0.23676 0.27926 0.28906 Alpha virt. eigenvalues -- 0.29457 0.30079 0.33079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171998 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216854 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858824 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846981 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.819383 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631211 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607615 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.537463 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828114 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829991 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.070312 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853360 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.854239 Mulliken charges: 1 1 C -0.057201 2 C -0.246248 3 C 0.198199 4 C -0.171998 5 C -0.070161 6 C -0.216854 7 H 0.141176 8 H 0.160638 9 H 0.141118 10 H 0.153019 11 S 1.180617 12 O -0.631211 13 O -0.607615 14 C -0.537463 15 H 0.171886 16 H 0.170009 17 C -0.070312 18 H 0.146640 19 H 0.145761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083974 2 C -0.085609 3 C 0.198199 4 C -0.171998 5 C 0.070956 6 C -0.063835 11 S 1.180617 12 O -0.631211 13 O -0.607615 14 C -0.195568 17 C 0.222089 APT charges: 1 1 C -0.057201 2 C -0.246248 3 C 0.198199 4 C -0.171998 5 C -0.070161 6 C -0.216854 7 H 0.141176 8 H 0.160638 9 H 0.141118 10 H 0.153019 11 S 1.180617 12 O -0.631211 13 O -0.607615 14 C -0.537463 15 H 0.171886 16 H 0.170009 17 C -0.070312 18 H 0.146640 19 H 0.145761 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083974 2 C -0.085609 3 C 0.198199 4 C -0.171998 5 C 0.070956 6 C -0.063835 11 S 1.180617 12 O -0.631211 13 O -0.607615 14 C -0.195568 17 C 0.222089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0101 Y= 1.5120 Z= 2.2694 Tot= 2.7270 N-N= 3.412064828622D+02 E-N=-6.109994062830D+02 KE=-3.439952793852D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.547 -4.398 122.601 -18.097 2.119 54.310 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 -0.000007966 0.000008350 -0.000003497 2 6 0.000005907 -0.000003547 0.000010139 3 6 -0.000010647 -0.000020922 0.000000870 4 6 0.000002138 0.000024845 -0.000020650 5 6 -0.000002188 0.000012150 0.000001851 6 6 -0.000000206 -0.000012098 -0.000005250 7 1 -0.000003532 -0.000005968 -0.000005151 8 1 0.000004252 -0.000001139 -0.000004975 9 1 0.000002613 -0.000003400 -0.000000037 10 1 -0.000010825 0.000002278 0.000003158 11 16 0.003567157 0.001038303 -0.004496641 12 8 0.000489454 -0.000236664 -0.000338267 13 8 -0.000025073 -0.000051143 -0.000064762 14 6 -0.003506159 -0.001029495 0.004615276 15 1 -0.000000498 -0.000001009 -0.000003724 16 1 0.000001545 0.000005165 -0.000005349 17 6 -0.000507698 0.000318041 0.000307751 18 1 0.000003846 -0.000018254 -0.000011893 19 1 -0.000002118 -0.000025495 0.000021150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615276 RMS 0.001104627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013187286 RMS 0.002902205 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07829 0.00689 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02705 0.02911 0.03044 0.03306 Eigenvalues --- 0.03711 0.06392 0.07578 0.07898 0.08568 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13789 0.14836 0.14989 0.16491 Eigenvalues --- 0.19221 0.20753 0.24384 0.26263 0.26368 Eigenvalues --- 0.26794 0.27170 0.27483 0.27946 0.28063 Eigenvalues --- 0.29667 0.40527 0.41377 0.43047 0.46027 Eigenvalues --- 0.48808 0.57139 0.63802 0.66528 0.70465 Eigenvalues --- 0.80680 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.65443 -0.29110 0.28113 0.23793 -0.22266 R13 R16 R7 A19 R9 1 0.20444 -0.16447 0.16321 -0.13860 0.13638 RFO step: Lambda0=1.584326097D-03 Lambda=-2.41695290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002294 RMS(Int)= 0.00080071 Iteration 2 RMS(Cart)= 0.00124272 RMS(Int)= 0.00026823 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00026823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 0.00033 0.00000 -0.00172 -0.00172 2.55865 R2 2.73418 0.00062 0.00000 0.00344 0.00343 2.73761 R3 2.05983 -0.00001 0.00000 0.00019 0.00019 2.06003 R4 2.75933 -0.00025 0.00000 0.00085 0.00085 2.76017 R5 2.05836 0.00000 0.00000 0.00073 0.00073 2.05909 R6 2.75147 -0.00270 0.00000 0.00809 0.00809 2.75957 R7 2.59727 0.00039 0.00000 0.00030 0.00030 2.59758 R8 2.75137 -0.00035 0.00000 0.00765 0.00765 2.75902 R9 2.60072 -0.00248 0.00000 -0.01584 -0.01584 2.58488 R10 2.56096 0.00027 0.00000 -0.00330 -0.00331 2.55766 R11 2.06032 0.00000 0.00000 0.00020 0.00020 2.06052 R12 2.05502 -0.00001 0.00000 0.00072 0.00072 2.05574 R13 2.75298 0.00047 0.00000 -0.01018 -0.01018 2.74280 R14 2.69079 -0.00008 0.00000 0.00419 0.00419 2.69498 R15 3.77945 -0.00424 0.00000 0.19083 0.19080 3.97025 R16 4.05481 -0.00078 0.00000 0.02523 0.02515 4.07996 R17 2.04241 0.00000 0.00000 0.00353 0.00353 2.04594 R18 2.04325 0.00000 0.00000 0.00488 0.00488 2.04814 R19 2.05173 -0.00014 0.00000 -0.00302 -0.00281 2.04892 R20 2.04860 0.00003 0.00000 -0.00204 -0.00204 2.04656 A1 2.10840 0.00006 0.00000 0.00009 0.00009 2.10849 A2 2.12022 -0.00003 0.00000 0.00086 0.00086 2.12108 A3 2.05455 -0.00003 0.00000 -0.00095 -0.00095 2.05360 A4 2.12157 -0.00078 0.00000 0.00093 0.00093 2.12250 A5 2.11827 0.00039 0.00000 -0.00015 -0.00015 2.11812 A6 2.04335 0.00039 0.00000 -0.00078 -0.00078 2.04257 A7 2.05134 0.00055 0.00000 0.00079 0.00080 2.05214 A8 2.10216 0.00268 0.00000 -0.00056 -0.00057 2.10160 A9 2.12306 -0.00344 0.00000 -0.00066 -0.00067 2.12239 A10 2.06461 0.00109 0.00000 -0.00413 -0.00413 2.06047 A11 2.10735 -0.00661 0.00000 0.00593 0.00593 2.11328 A12 2.10347 0.00532 0.00000 -0.00114 -0.00115 2.10232 A13 2.12279 -0.00099 0.00000 0.00116 0.00116 2.12395 A14 2.04393 0.00049 0.00000 -0.00276 -0.00277 2.04116 A15 2.11640 0.00049 0.00000 0.00162 0.00162 2.11802 A16 2.09700 0.00000 0.00000 0.00126 0.00126 2.09827 A17 2.05934 0.00000 0.00000 -0.00184 -0.00184 2.05750 A18 2.12682 0.00000 0.00000 0.00058 0.00058 2.12740 A19 2.28478 0.00005 0.00000 -0.00794 -0.00794 2.27685 A20 2.14308 -0.00959 0.00000 -0.02151 -0.02225 2.12084 A21 1.99921 -0.00696 0.00000 -0.00918 -0.00818 1.99103 A22 2.12071 0.00000 0.00000 -0.00271 -0.00291 2.11780 A23 2.14925 0.00000 0.00000 -0.00598 -0.00618 2.14307 A24 1.96556 -0.00001 0.00000 -0.00194 -0.00215 1.96340 A25 1.73394 -0.01319 0.00000 -0.03324 -0.03306 1.70088 A26 2.15416 0.00146 0.00000 0.01312 0.01172 2.16588 A27 2.12723 0.00094 0.00000 0.00589 0.00529 2.13252 A28 1.70775 0.00976 0.00000 0.03522 0.03535 1.74309 A29 1.98367 -0.00179 0.00000 -0.00436 -0.00538 1.97828 D1 -0.01549 -0.00063 0.00000 0.00061 0.00061 -0.01488 D2 3.12950 -0.00124 0.00000 -0.00120 -0.00120 3.12830 D3 3.13162 0.00013 0.00000 0.00071 0.00070 3.13233 D4 -0.00657 -0.00047 0.00000 -0.00110 -0.00110 -0.00767 D5 0.00254 0.00050 0.00000 0.00002 0.00002 0.00256 D6 -3.13224 0.00061 0.00000 0.00055 0.00055 -3.13169 D7 3.13882 -0.00023 0.00000 -0.00006 -0.00007 3.13875 D8 0.00404 -0.00012 0.00000 0.00046 0.00046 0.00450 D9 -0.00019 -0.00038 0.00000 0.00090 0.00091 0.00071 D10 3.02001 -0.00257 0.00000 -0.00308 -0.00307 3.01693 D11 3.13814 0.00020 0.00000 0.00264 0.00264 3.14078 D12 -0.12484 -0.00199 0.00000 -0.00134 -0.00134 -0.12618 D13 0.02738 0.00151 0.00000 -0.00305 -0.00304 0.02434 D14 3.03611 0.00031 0.00000 0.00243 0.00243 3.03855 D15 -2.99127 0.00327 0.00000 0.00097 0.00098 -2.99030 D16 0.01746 0.00207 0.00000 0.00645 0.00645 0.02391 D17 0.01903 0.00099 0.00000 0.02572 0.02568 0.04472 D18 2.80951 0.00098 0.00000 -0.01258 -0.01255 2.79696 D19 3.03416 -0.00099 0.00000 0.02168 0.02165 3.05580 D20 -0.45855 -0.00099 0.00000 -0.01662 -0.01659 -0.47514 D21 -0.04117 -0.00166 0.00000 0.00380 0.00379 -0.03737 D22 3.11352 -0.00108 0.00000 0.00219 0.00218 3.11570 D23 -3.05021 0.00047 0.00000 -0.00222 -0.00221 -3.05242 D24 0.10448 0.00105 0.00000 -0.00384 -0.00382 0.10065 D25 -1.06726 0.00811 0.00000 0.03635 0.03633 -1.03094 D26 0.45145 0.00157 0.00000 -0.07181 -0.07186 0.37960 D27 -2.90660 0.00492 0.00000 0.01410 0.01415 -2.89244 D28 1.93851 0.00654 0.00000 0.04174 0.04172 1.98024 D29 -2.82596 0.00000 0.00000 -0.06642 -0.06646 -2.89242 D30 0.09918 0.00335 0.00000 0.01948 0.01955 0.11873 D31 0.02632 0.00065 0.00000 -0.00221 -0.00221 0.02411 D32 -3.12236 0.00053 0.00000 -0.00276 -0.00277 -3.12513 D33 -3.12890 0.00004 0.00000 -0.00056 -0.00056 -3.12946 D34 0.00560 -0.00007 0.00000 -0.00112 -0.00111 0.00449 D35 -1.75970 -0.00083 0.00000 -0.02074 -0.02118 -1.78088 D36 -2.33847 0.00083 0.00000 -0.00745 -0.00702 -2.34549 D37 0.69813 -0.00014 0.00000 -0.00338 -0.00261 0.69552 D38 2.86695 0.00003 0.00000 0.00387 0.00347 2.87042 Item Value Threshold Converged? Maximum Force 0.013187 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.139740 0.001800 NO RMS Displacement 0.040846 0.001200 NO Predicted change in Energy=-4.447124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543994 1.104687 0.278689 2 6 0 1.472639 1.385667 -0.500102 3 6 0 0.507893 0.355312 -0.875664 4 6 0 0.737289 -0.998773 -0.379371 5 6 0 1.893761 -1.227754 0.481888 6 6 0 2.762054 -0.234872 0.785356 7 1 0 3.267842 1.872907 0.551160 8 1 0 1.293277 2.392578 -0.875921 9 1 0 2.033880 -2.239953 0.862354 10 1 0 3.633023 -0.405400 1.414442 11 16 0 -2.053528 0.351249 0.258184 12 8 0 -1.800062 -1.072071 0.386876 13 8 0 -1.781906 1.424494 1.157176 14 6 0 -0.645883 0.692272 -1.542542 15 1 0 -0.846766 1.713843 -1.839532 16 1 0 -1.228158 -0.026059 -2.107906 17 6 0 -0.180723 -1.991561 -0.585922 18 1 0 -0.928768 -1.974040 -1.370587 19 1 0 -0.147623 -2.929421 -0.045365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353981 0.000000 3 C 2.457601 1.460621 0.000000 4 C 2.849872 2.498173 1.460299 0.000000 5 C 2.429892 2.823406 2.503933 1.460010 0.000000 6 C 1.448682 2.437445 2.861564 2.457602 1.353455 7 H 1.090118 2.136658 3.457780 3.939052 3.392196 8 H 2.134498 1.089624 2.183411 3.472312 3.912932 9 H 3.433292 3.913617 3.476312 2.182558 1.090382 10 H 2.180890 3.397154 3.948381 3.457620 2.137979 11 S 4.658894 3.752183 2.801161 3.165074 4.257275 12 O 4.860123 4.187813 2.993006 2.651538 3.698323 13 O 4.425768 3.652415 3.243265 3.818316 4.582681 14 C 3.696252 2.460816 1.374579 2.475028 3.772879 15 H 4.044154 2.698409 2.147033 3.464042 4.642465 16 H 4.604732 3.445622 2.162808 2.792308 4.230542 17 C 4.214069 3.761202 2.462916 1.367858 2.455016 18 H 4.925317 4.220442 2.781155 2.170115 3.457641 19 H 4.860436 4.631633 3.450879 2.149891 2.709413 6 7 8 9 10 6 C 0.000000 7 H 2.180229 0.000000 8 H 3.438116 2.491089 0.000000 9 H 2.134599 4.305243 5.003043 0.000000 10 H 1.087849 2.463594 4.306838 2.495524 0.000000 11 S 4.879680 5.542405 4.080971 4.877116 5.852035 12 O 4.655382 5.863747 4.813231 4.035980 5.569448 13 O 4.851733 5.105710 3.811485 5.298614 5.721551 14 C 4.229981 4.592900 2.663788 4.643554 5.315795 15 H 4.869405 4.761376 2.443156 5.588453 5.928579 16 H 4.933190 5.557942 3.704758 4.936057 6.015141 17 C 3.691381 5.302798 4.634377 2.657756 4.589337 18 H 4.614647 6.008631 4.924381 3.719411 5.570185 19 H 4.051779 5.923141 5.575813 2.461357 4.774412 11 12 13 14 15 11 S 0.000000 12 O 1.451429 0.000000 13 O 1.426121 2.612762 0.000000 14 C 2.310925 2.857917 3.019134 0.000000 15 H 2.777291 3.691474 3.152533 1.082666 0.000000 16 H 2.534162 2.764987 3.615453 1.083827 1.801318 17 C 3.115874 2.100966 4.155912 2.886946 3.968019 18 H 3.053678 2.159023 4.320586 2.686785 3.718483 19 H 3.806233 2.523318 4.803494 3.950501 5.026702 16 17 18 19 16 H 0.000000 17 C 2.697546 0.000000 18 H 2.104258 1.084241 0.000000 19 H 3.721711 1.082995 1.810843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511361 -1.173875 -0.225836 2 6 0 1.421494 -1.401714 0.544584 3 6 0 0.484244 -0.332923 0.880239 4 6 0 0.762148 1.000258 0.353103 5 6 0 1.936574 1.171405 -0.497229 6 6 0 2.777624 0.144872 -0.763133 7 1 0 3.214604 -1.970697 -0.468490 8 1 0 1.205975 -2.392637 0.943211 9 1 0 2.113098 2.168695 -0.901189 10 1 0 3.661792 0.272349 -1.383948 11 16 0 -2.060438 -0.279502 -0.289481 12 8 0 -1.761241 1.131587 -0.450584 13 8 0 -1.810252 -1.383369 -1.157067 14 6 0 -0.688238 -0.617051 1.539044 15 1 0 -0.924667 -1.623993 1.858941 16 1 0 -1.255451 0.133124 2.077735 17 6 0 -0.127300 2.025726 0.521430 18 1 0 -0.885947 2.051370 1.295623 19 1 0 -0.057901 2.947897 -0.042186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592918 0.8138039 0.6903940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2625060798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.017194 0.003727 0.010799 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539174892970E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161625 -0.000227366 0.000177930 2 6 -0.000264718 -0.000139939 -0.000223354 3 6 0.001161657 -0.000349102 0.000286824 4 6 0.001056705 0.001205606 0.000259169 5 6 -0.000287505 -0.000122006 -0.000322927 6 6 0.000120376 0.000333548 -0.000013307 7 1 -0.000003890 0.000003176 -0.000001981 8 1 -0.000001320 0.000004493 0.000012519 9 1 0.000002855 0.000004797 0.000001423 10 1 -0.000014999 0.000001212 0.000005949 11 16 -0.000592129 0.000865171 0.000155745 12 8 0.000297997 -0.001370383 0.000090363 13 8 0.000048061 0.000148831 0.000192832 14 6 -0.000863705 0.000101304 0.000067771 15 1 0.000212024 0.000142131 -0.000356368 16 1 0.000220407 -0.000076319 -0.000437262 17 6 -0.001548052 -0.000152107 0.000557820 18 1 0.000056416 0.000006961 -0.000292861 19 1 0.000238195 -0.000380009 -0.000160285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548052 RMS 0.000462133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839674 RMS 0.000438503 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08147 0.00688 0.00838 0.00901 0.01111 Eigenvalues --- 0.01652 0.01672 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02704 0.02885 0.03046 0.03273 Eigenvalues --- 0.03706 0.06383 0.07643 0.07896 0.08548 Eigenvalues --- 0.09475 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14837 0.14993 0.16491 Eigenvalues --- 0.19244 0.20996 0.24396 0.26263 0.26366 Eigenvalues --- 0.26794 0.27162 0.27485 0.27950 0.28063 Eigenvalues --- 0.29659 0.40532 0.41408 0.43064 0.46025 Eigenvalues --- 0.48920 0.57355 0.63802 0.66529 0.70476 Eigenvalues --- 0.81085 Eigenvectors required to have negative eigenvalues: R15 D26 D20 D29 D18 1 -0.66188 0.28443 -0.28234 0.23777 -0.21306 R13 R16 R7 A19 R9 1 0.20080 -0.16466 0.16138 -0.13468 0.13273 RFO step: Lambda0=2.431575743D-07 Lambda=-4.64107392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00628021 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73761 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76017 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75957 -0.00015 0.00000 -0.00052 -0.00052 2.75904 R7 2.59758 0.00076 0.00000 -0.00013 -0.00013 2.59745 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58488 0.00156 0.00000 0.00183 0.00183 2.58671 R10 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.74280 0.00106 0.00000 0.00161 0.00161 2.74442 R14 2.69498 0.00024 0.00000 -0.00039 -0.00039 2.69458 R15 3.97025 0.00017 0.00000 -0.00568 -0.00569 3.96456 R16 4.07996 0.00006 0.00000 0.00101 0.00101 4.08098 R17 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R18 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R19 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R20 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00005 0.00000 -0.00028 -0.00028 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04257 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00019 0.00000 -0.00067 -0.00067 2.12172 A10 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A11 2.11328 0.00058 0.00000 -0.00123 -0.00123 2.11205 A12 2.10232 -0.00051 0.00000 0.00099 0.00099 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.27685 -0.00013 0.00000 -0.00030 -0.00030 2.27654 A20 2.12084 0.00101 0.00000 -0.00260 -0.00260 2.11823 A21 1.99103 0.00064 0.00000 -0.00493 -0.00493 1.98610 A22 2.11780 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A23 2.14307 -0.00015 0.00000 -0.00018 -0.00018 2.14289 A24 1.96340 0.00004 0.00000 -0.00053 -0.00053 1.96288 A25 1.70088 0.00184 0.00000 0.00476 0.00476 1.70564 A26 2.16588 -0.00030 0.00000 -0.00237 -0.00239 2.16349 A27 2.13252 -0.00006 0.00000 0.00089 0.00087 2.13339 A28 1.74309 -0.00116 0.00000 0.00181 0.00181 1.74490 A29 1.97828 0.00026 0.00000 0.00023 0.00021 1.97849 D1 -0.01488 0.00010 0.00000 0.00015 0.00015 -0.01473 D2 3.12830 0.00018 0.00000 0.00001 0.00001 3.12832 D3 3.13233 -0.00001 0.00000 -0.00005 -0.00005 3.13228 D4 -0.00767 0.00006 0.00000 -0.00019 -0.00019 -0.00786 D5 0.00256 -0.00008 0.00000 -0.00067 -0.00067 0.00189 D6 -3.13169 -0.00009 0.00000 -0.00061 -0.00061 -3.13230 D7 3.13875 0.00003 0.00000 -0.00048 -0.00048 3.13827 D8 0.00450 0.00002 0.00000 -0.00042 -0.00042 0.00408 D9 0.00071 0.00006 0.00000 0.00159 0.00159 0.00231 D10 3.01693 0.00036 0.00000 0.00323 0.00323 3.02017 D11 3.14078 -0.00001 0.00000 0.00173 0.00173 -3.14068 D12 -0.12618 0.00028 0.00000 0.00337 0.00337 -0.12282 D13 0.02434 -0.00023 0.00000 -0.00275 -0.00275 0.02158 D14 3.03855 0.00000 0.00000 0.00118 0.00118 3.03972 D15 -2.99030 -0.00051 0.00000 -0.00453 -0.00453 -2.99483 D16 0.02391 -0.00027 0.00000 -0.00060 -0.00060 0.02331 D17 0.04472 0.00019 0.00000 0.00334 0.00334 0.04805 D18 2.79696 -0.00055 0.00000 0.00004 0.00004 2.79700 D19 3.05580 0.00049 0.00000 0.00509 0.00509 3.06089 D20 -0.47514 -0.00025 0.00000 0.00179 0.00179 -0.47334 D21 -0.03737 0.00026 0.00000 0.00236 0.00236 -0.03501 D22 3.11570 0.00016 0.00000 0.00170 0.00170 3.11740 D23 -3.05242 -0.00006 0.00000 -0.00138 -0.00138 -3.05380 D24 0.10065 -0.00016 0.00000 -0.00204 -0.00204 0.09862 D25 -1.03094 -0.00114 0.00000 -0.00776 -0.00776 -1.03869 D26 0.37960 -0.00001 0.00000 -0.00112 -0.00113 0.37847 D27 -2.89244 -0.00097 0.00000 -0.01359 -0.01359 -2.90603 D28 1.98024 -0.00086 0.00000 -0.00377 -0.00376 1.97648 D29 -2.89242 0.00027 0.00000 0.00287 0.00287 -2.88955 D30 0.11873 -0.00069 0.00000 -0.00959 -0.00959 0.10913 D31 0.02411 -0.00010 0.00000 -0.00064 -0.00064 0.02347 D32 -3.12513 -0.00010 0.00000 -0.00070 -0.00070 -3.12583 D33 -3.12946 0.00000 0.00000 0.00005 0.00005 -3.12941 D34 0.00449 0.00001 0.00000 -0.00001 -0.00001 0.00447 D35 -1.78088 0.00007 0.00000 -0.00036 -0.00036 -1.78124 D36 -2.34549 -0.00011 0.00000 0.00096 0.00096 -2.34453 D37 0.69552 -0.00015 0.00000 0.00250 0.00250 0.69801 D38 2.87042 0.00001 0.00000 0.00538 0.00538 2.87580 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.021708 0.001800 NO RMS Displacement 0.006273 0.001200 NO Predicted change in Energy=-2.309619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546175 1.105048 0.277272 2 6 0 1.475239 1.386731 -0.502060 3 6 0 0.509357 0.357190 -0.876318 4 6 0 0.735963 -0.995812 -0.376618 5 6 0 1.892351 -1.226148 0.483454 6 6 0 2.762457 -0.234083 0.785395 7 1 0 3.271024 1.872643 0.548816 8 1 0 1.297319 2.393453 -0.878950 9 1 0 2.031116 -2.238066 0.865105 10 1 0 3.633361 -0.405304 1.414303 11 16 0 -2.060031 0.344765 0.267088 12 8 0 -1.803210 -1.079037 0.393402 13 8 0 -1.789434 1.416807 1.167493 14 6 0 -0.642438 0.692994 -1.547049 15 1 0 -0.839684 1.713288 -1.851019 16 1 0 -1.224190 -0.026875 -2.110809 17 6 0 -0.184396 -1.987581 -0.584047 18 1 0 -0.930422 -1.966901 -1.371148 19 1 0 -0.148324 -2.930007 -0.051094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457374 1.460463 0.000000 4 C 2.849220 2.497754 1.460022 0.000000 5 C 2.429912 2.823536 2.503719 1.459455 0.000000 6 C 1.448530 2.437521 2.861356 2.457068 1.353679 7 H 1.090112 2.136655 3.457515 3.938400 3.392274 8 H 2.134590 1.089583 2.183405 3.471970 3.913019 9 H 3.433257 3.913732 3.476156 2.182314 1.090363 10 H 2.180820 3.397253 3.948132 3.457024 2.138079 11 S 4.668540 3.765025 2.812345 3.166873 4.258626 12 O 4.868353 4.198820 3.003814 2.654667 3.699583 13 O 4.437025 3.666933 3.253365 3.818722 4.583520 14 C 3.696646 2.461266 1.374509 2.474260 3.772426 15 H 4.045197 2.699111 2.146848 3.463488 4.642636 16 H 4.604327 3.445761 2.162558 2.790780 4.228626 17 C 4.214528 3.761262 2.462654 1.368829 2.456057 18 H 4.923504 4.217745 2.778349 2.170010 3.457789 19 H 4.863109 4.633957 3.452420 2.151521 2.711684 6 7 8 9 10 6 C 0.000000 7 H 2.180115 0.000000 8 H 3.438112 2.491038 0.000000 9 H 2.134752 4.305269 5.003115 0.000000 10 H 1.087803 2.463615 4.306871 2.495561 0.000000 11 S 4.884680 5.552831 4.096623 4.875051 5.856058 12 O 4.659713 5.872344 4.826007 4.033349 5.572473 13 O 4.857072 5.118475 3.830119 5.295860 5.726055 14 C 4.230021 4.593410 2.664691 4.643005 5.315856 15 H 4.870150 4.762618 2.444244 5.588563 5.929494 16 H 4.931966 5.557762 3.705870 4.933806 6.013769 17 C 3.692435 5.303267 4.634210 2.659188 4.590454 18 H 4.614184 6.006706 4.921156 3.720896 5.570048 19 H 4.054673 5.925984 5.578034 2.463364 4.777307 11 12 13 14 15 11 S 0.000000 12 O 1.452282 0.000000 13 O 1.425912 2.613167 0.000000 14 C 2.328502 2.872775 3.034508 0.000000 15 H 2.801514 3.709837 3.178261 1.082730 0.000000 16 H 2.547771 2.777297 3.626428 1.083730 1.800973 17 C 3.111635 2.097955 4.151372 2.884901 3.966239 18 H 3.050186 2.159560 4.316489 2.681216 3.712453 19 H 3.805259 2.522363 4.803435 3.950717 5.027714 16 17 18 19 16 H 0.000000 17 C 2.693796 0.000000 18 H 2.096926 1.084670 0.000000 19 H 3.718614 1.083286 1.811572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518521 -1.166412 -0.232709 2 6 0 1.432249 -1.400883 0.541012 3 6 0 0.491217 -0.337104 0.881281 4 6 0 0.760084 0.997419 0.353621 5 6 0 1.931193 1.176398 -0.498717 6 6 0 2.776774 0.154336 -0.768589 7 1 0 3.224763 -1.959492 -0.478863 8 1 0 1.222837 -2.393485 0.938603 9 1 0 2.101660 2.175151 -0.901614 10 1 0 3.658508 0.287311 -1.391627 11 16 0 -2.064903 -0.280872 -0.290200 12 8 0 -1.767748 1.132136 -0.445863 13 8 0 -1.814587 -1.380235 -1.163109 14 6 0 -0.676244 -0.625946 1.546774 15 1 0 -0.904594 -1.633255 1.871563 16 1 0 -1.243783 0.122233 2.087699 17 6 0 -0.134759 2.018388 0.528468 18 1 0 -0.889167 2.036081 1.307612 19 1 0 -0.067288 2.947025 -0.025237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573158 0.8107158 0.6893689 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0762304721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001819 -0.000997 -0.001217 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540720616436E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004372 0.000001768 -0.000006393 2 6 0.000007568 0.000014985 0.000015555 3 6 -0.000155909 0.000022099 0.000021679 4 6 0.000039641 -0.000082455 -0.000023725 5 6 -0.000001856 0.000009637 -0.000005125 6 6 -0.000003532 -0.000001807 0.000000228 7 1 -0.000000496 0.000000119 0.000000021 8 1 0.000000465 -0.000001766 -0.000001481 9 1 0.000001026 0.000000663 0.000000579 10 1 0.000000356 -0.000001084 -0.000001069 11 16 0.000199111 0.000034400 -0.000205479 12 8 0.000088740 0.000067241 -0.000112055 13 8 -0.000002382 -0.000029493 -0.000049819 14 6 0.000016432 -0.000072879 0.000103094 15 1 -0.000068956 -0.000050043 0.000105710 16 1 -0.000039383 0.000043772 0.000086102 17 6 -0.000157275 0.000038376 0.000052629 18 1 0.000032804 -0.000011158 -0.000000886 19 1 0.000048019 0.000017625 0.000020437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205479 RMS 0.000062833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000872591 RMS 0.000192641 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08387 0.00291 0.00789 0.00863 0.01111 Eigenvalues --- 0.01326 0.01681 0.01886 0.02203 0.02279 Eigenvalues --- 0.02421 0.02716 0.02863 0.03037 0.03214 Eigenvalues --- 0.03647 0.06295 0.07849 0.07952 0.08548 Eigenvalues --- 0.09563 0.10293 0.10804 0.10943 0.11157 Eigenvalues --- 0.11261 0.13787 0.14838 0.15017 0.16493 Eigenvalues --- 0.19310 0.22502 0.24728 0.26264 0.26366 Eigenvalues --- 0.26804 0.27162 0.27490 0.28007 0.28065 Eigenvalues --- 0.29667 0.40572 0.41533 0.43196 0.46025 Eigenvalues --- 0.49299 0.58409 0.63802 0.66529 0.70529 Eigenvalues --- 0.83124 Eigenvectors required to have negative eigenvalues: R15 D26 D20 D29 R13 1 -0.67331 0.24987 -0.24829 0.24215 0.20227 D18 A21 R7 R16 A28 1 -0.19035 -0.16995 0.15470 -0.15016 0.14674 RFO step: Lambda0=4.875416997D-06 Lambda=-7.10646691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235113 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73733 0.00004 0.00000 0.00018 0.00018 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76008 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75904 -0.00015 0.00000 0.00053 0.00053 2.75957 R7 2.59745 -0.00009 0.00000 -0.00036 -0.00036 2.59709 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00069 -0.00069 2.58602 R10 2.55808 0.00002 0.00000 -0.00018 -0.00018 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.74442 -0.00001 0.00000 -0.00081 -0.00081 2.74361 R14 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 R15 3.96456 -0.00029 0.00000 0.00797 0.00797 3.97253 R16 4.08098 -0.00006 0.00000 0.00057 0.00057 4.08155 R17 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R18 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R19 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R20 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 -0.00001 -0.00001 2.11814 A6 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05208 0.00004 0.00000 -0.00004 -0.00004 2.05204 A8 2.10252 0.00015 0.00000 -0.00027 -0.00027 2.10225 A9 2.12172 -0.00020 0.00000 0.00035 0.00035 2.12206 A10 2.06114 0.00006 0.00000 -0.00024 -0.00024 2.06090 A11 2.11205 -0.00041 0.00000 0.00033 0.00033 2.11238 A12 2.10331 0.00034 0.00000 -0.00011 -0.00011 2.10320 A13 2.12360 -0.00005 0.00000 0.00015 0.00015 2.12375 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.27654 0.00004 0.00000 0.00052 0.00052 2.27706 A20 2.11823 -0.00055 0.00000 0.00007 0.00007 2.11830 A21 1.98610 -0.00039 0.00000 0.00074 0.00075 1.98685 A22 2.11750 0.00004 0.00000 0.00033 0.00033 2.11783 A23 2.14289 0.00005 0.00000 0.00027 0.00027 2.14316 A24 1.96288 -0.00003 0.00000 0.00006 0.00006 1.96294 A25 1.70564 -0.00087 0.00000 -0.00143 -0.00143 1.70421 A26 2.16349 0.00010 0.00000 0.00064 0.00064 2.16413 A27 2.13339 0.00000 0.00000 -0.00034 -0.00034 2.13305 A28 1.74490 0.00070 0.00000 0.00266 0.00266 1.74757 A29 1.97849 -0.00008 0.00000 0.00000 0.00000 1.97849 D1 -0.01473 -0.00005 0.00000 -0.00005 -0.00005 -0.01478 D2 3.12832 -0.00009 0.00000 -0.00003 -0.00003 3.12829 D3 3.13228 0.00001 0.00000 -0.00002 -0.00002 3.13226 D4 -0.00786 -0.00003 0.00000 0.00000 0.00000 -0.00786 D5 0.00189 0.00003 0.00000 -0.00025 -0.00025 0.00164 D6 -3.13230 0.00004 0.00000 -0.00026 -0.00026 -3.13255 D7 3.13827 -0.00002 0.00000 -0.00028 -0.00028 3.13800 D8 0.00408 -0.00001 0.00000 -0.00028 -0.00028 0.00380 D9 0.00231 -0.00002 0.00000 0.00060 0.00060 0.00291 D10 3.02017 -0.00018 0.00000 0.00091 0.00091 3.02107 D11 -3.14068 0.00001 0.00000 0.00058 0.00058 -3.14010 D12 -0.12282 -0.00014 0.00000 0.00089 0.00089 -0.12193 D13 0.02158 0.00010 0.00000 -0.00085 -0.00085 0.02073 D14 3.03972 0.00000 0.00000 -0.00098 -0.00098 3.03875 D15 -2.99483 0.00023 0.00000 -0.00112 -0.00112 -2.99595 D16 0.02331 0.00013 0.00000 -0.00124 -0.00124 0.02207 D17 0.04805 -0.00003 0.00000 -0.00078 -0.00078 0.04727 D18 2.79700 0.00015 0.00000 0.00133 0.00133 2.79833 D19 3.06089 -0.00018 0.00000 -0.00049 -0.00049 3.06040 D20 -0.47334 0.00000 0.00000 0.00162 0.00162 -0.47172 D21 -0.03501 -0.00012 0.00000 0.00060 0.00060 -0.03442 D22 3.11740 -0.00008 0.00000 0.00053 0.00053 3.11793 D23 -3.05380 0.00004 0.00000 0.00069 0.00069 -3.05311 D24 0.09862 0.00008 0.00000 0.00062 0.00062 0.09923 D25 -1.03869 0.00059 0.00000 0.00257 0.00257 -1.03612 D26 0.37847 0.00014 0.00000 -0.00224 -0.00224 0.37622 D27 -2.90603 0.00034 0.00000 0.00041 0.00041 -2.90562 D28 1.97648 0.00046 0.00000 0.00244 0.00244 1.97892 D29 -2.88955 0.00002 0.00000 -0.00238 -0.00238 -2.89193 D30 0.10913 0.00022 0.00000 0.00028 0.00028 0.10942 D31 0.02347 0.00005 0.00000 -0.00004 -0.00004 0.02344 D32 -3.12583 0.00004 0.00000 -0.00003 -0.00003 -3.12586 D33 -3.12941 0.00001 0.00000 0.00004 0.00004 -3.12938 D34 0.00447 0.00000 0.00000 0.00004 0.00004 0.00451 D35 -1.78124 -0.00002 0.00000 -0.00054 -0.00054 -1.78179 D36 -2.34453 0.00005 0.00000 -0.00025 -0.00025 -2.34478 D37 0.69801 0.00007 0.00000 -0.00029 -0.00029 0.69772 D38 2.87580 0.00000 0.00000 -0.00033 -0.00033 2.87547 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.115419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545464 1.104924 0.278180 2 6 0 1.474116 1.386459 -0.500508 3 6 0 0.508937 0.356467 -0.875767 4 6 0 0.736479 -0.997007 -0.376957 5 6 0 1.893731 -1.227079 0.482336 6 6 0 2.763094 -0.234654 0.784823 7 1 0 3.269714 1.872844 0.550407 8 1 0 1.295168 2.393447 -0.876247 9 1 0 2.033528 -2.239270 0.862908 10 1 0 3.634489 -0.405752 1.413108 11 16 0 -2.059983 0.347961 0.264751 12 8 0 -1.804765 -1.075505 0.393163 13 8 0 -1.789604 1.421377 1.163548 14 6 0 -0.642536 0.692268 -1.546665 15 1 0 -0.840670 1.712703 -1.849508 16 1 0 -1.224622 -0.027461 -2.110264 17 6 0 -0.183136 -1.989035 -0.584032 18 1 0 -0.931256 -1.968182 -1.368969 19 1 0 -0.145914 -2.931400 -0.051092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457484 1.460573 0.000000 4 C 2.849517 2.498056 1.460301 0.000000 5 C 2.429953 2.823586 2.503940 1.459640 0.000000 6 C 1.448627 2.437529 2.861505 2.457251 1.353586 7 H 1.090113 2.136625 3.457638 3.938696 3.392268 8 H 2.134534 1.089599 2.183448 3.472262 3.913085 9 H 3.433310 3.913791 3.476380 2.182388 1.090371 10 H 2.180867 3.397228 3.948291 3.457221 2.138025 11 S 4.667260 3.762174 2.810730 3.168742 4.261449 12 O 4.867441 4.196543 3.002323 2.656533 3.702674 13 O 4.435857 3.663628 3.252096 3.821365 4.587518 14 C 3.696442 2.461008 1.374320 2.474581 3.772716 15 H 4.045041 2.698976 2.146855 3.463861 4.642926 16 H 4.604402 3.445820 2.162547 2.791110 4.229041 17 C 4.214411 3.761306 2.462815 1.368464 2.455830 18 H 4.923888 4.218253 2.778741 2.169934 3.457907 19 H 4.862494 4.633614 3.452389 2.150972 2.710980 6 7 8 9 10 6 C 0.000000 7 H 2.180175 0.000000 8 H 3.438150 2.491025 0.000000 9 H 2.134677 4.305264 5.003189 0.000000 10 H 1.087817 2.463598 4.306865 2.495512 0.000000 11 S 4.885897 5.550904 4.091812 4.879384 5.857800 12 O 4.661090 5.870930 4.822303 4.038255 5.574436 13 O 4.859314 5.116294 3.823806 5.301609 5.729002 14 C 4.230051 4.593165 2.664238 4.643412 5.315904 15 H 4.870217 4.762404 2.443860 5.588945 5.929550 16 H 4.932174 5.557823 3.705798 4.934308 6.014002 17 C 3.692139 5.303135 4.634320 2.658920 4.590165 18 H 4.614343 6.007133 4.921743 3.720848 5.570204 19 H 4.053828 5.925292 5.577777 2.462602 4.776424 11 12 13 14 15 11 S 0.000000 12 O 1.451854 0.000000 13 O 1.425891 2.613071 0.000000 14 C 2.325711 2.870319 3.031933 0.000000 15 H 2.796308 3.705827 3.172358 1.082709 0.000000 16 H 2.545480 2.775267 3.624387 1.083734 1.800996 17 C 3.115211 2.102172 4.155200 2.885671 3.966944 18 H 3.050834 2.159861 4.317351 2.681964 3.713225 19 H 3.810200 2.528536 4.808715 3.951498 5.028387 16 17 18 19 16 H 0.000000 17 C 2.694782 0.000000 18 H 2.098090 1.084548 0.000000 19 H 3.719766 1.083264 1.811450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515869 -1.170449 -0.231222 2 6 0 1.428247 -1.401810 0.541407 3 6 0 0.489688 -0.335408 0.880768 4 6 0 0.762341 0.998439 0.352570 5 6 0 1.935196 1.173928 -0.498408 6 6 0 2.778293 0.149612 -0.767034 7 1 0 3.220188 -1.965468 -0.476633 8 1 0 1.215690 -2.393802 0.938896 9 1 0 2.108826 2.172143 -0.901310 10 1 0 3.661168 0.280064 -1.389014 11 16 0 -2.065225 -0.279665 -0.289495 12 8 0 -1.766911 1.132256 -0.448768 13 8 0 -1.816665 -1.381874 -1.159275 14 6 0 -0.678432 -0.621266 1.546001 15 1 0 -0.909762 -1.627896 1.870717 16 1 0 -1.245265 0.128491 2.085487 17 6 0 -0.129950 2.021520 0.525242 18 1 0 -0.886913 2.041397 1.301680 19 1 0 -0.059226 2.949266 -0.029507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575491 0.8108650 0.6890030 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0720816441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000865 0.000130 0.000694 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540826517454E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006132 -0.000009730 0.000008211 2 6 -0.000010994 -0.000002311 -0.000006122 3 6 0.000024089 -0.000009051 0.000029264 4 6 0.000054235 0.000043766 -0.000008282 5 6 -0.000014059 -0.000005288 -0.000014910 6 6 0.000004930 0.000015312 -0.000000907 7 1 0.000000020 -0.000000222 -0.000000171 8 1 0.000001066 -0.000000643 -0.000001988 9 1 0.000000182 0.000000107 -0.000000492 10 1 -0.000000582 0.000000254 0.000000131 11 16 0.000006099 0.000058953 -0.000018433 12 8 0.000019486 -0.000060009 -0.000015133 13 8 0.000000439 -0.000000597 -0.000001561 14 6 -0.000033686 -0.000013185 0.000006586 15 1 -0.000000643 -0.000001630 0.000006411 16 1 0.000005542 0.000002822 -0.000002213 17 6 -0.000088450 -0.000009542 0.000027786 18 1 0.000007483 0.000000738 -0.000012054 19 1 0.000018712 -0.000009745 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088450 RMS 0.000021511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057835 RMS 0.000016785 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07336 0.00295 0.00762 0.00862 0.01107 Eigenvalues --- 0.01276 0.01685 0.01874 0.02215 0.02279 Eigenvalues --- 0.02445 0.02704 0.02795 0.03038 0.03184 Eigenvalues --- 0.03632 0.06255 0.07847 0.07925 0.08545 Eigenvalues --- 0.09561 0.10291 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13787 0.14838 0.15013 0.16492 Eigenvalues --- 0.19310 0.22270 0.24630 0.26264 0.26366 Eigenvalues --- 0.26800 0.27159 0.27490 0.27997 0.28064 Eigenvalues --- 0.29634 0.40567 0.41534 0.43170 0.46020 Eigenvalues --- 0.49335 0.58424 0.63802 0.66532 0.70526 Eigenvalues --- 0.83111 Eigenvectors required to have negative eigenvalues: R15 D20 D29 D26 D18 1 -0.64562 -0.26375 0.23214 0.22711 -0.20313 R13 A21 A28 D17 R7 1 0.19854 -0.18537 0.16534 0.16117 0.15437 RFO step: Lambda0=1.149589646D-07 Lambda=-9.73973266D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024798 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R2 2.73751 -0.00001 0.00000 0.00001 0.00001 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 -0.00001 0.00000 0.00002 0.00002 2.76010 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00003 0.00003 2.75960 R7 2.59709 0.00002 0.00000 -0.00005 -0.00005 2.59704 R8 2.75832 -0.00002 0.00000 0.00003 0.00003 2.75835 R9 2.58602 0.00004 0.00000 0.00000 0.00000 2.58602 R10 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74361 0.00006 0.00000 -0.00004 -0.00004 2.74357 R14 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R15 3.97253 -0.00003 0.00000 0.00105 0.00105 3.97358 R16 4.08155 -0.00001 0.00000 0.00004 0.00004 4.08159 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R18 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R19 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04947 R20 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 A1 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00002 0.00000 -0.00003 -0.00003 2.10222 A9 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A10 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A11 2.11238 -0.00004 0.00000 0.00010 0.00010 2.11248 A12 2.10320 0.00003 0.00000 -0.00008 -0.00008 2.10312 A13 2.12375 -0.00001 0.00000 0.00003 0.00003 2.12378 A14 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27706 0.00000 0.00000 0.00006 0.00006 2.27713 A20 2.11830 -0.00004 0.00000 0.00007 0.00007 2.11837 A21 1.98685 -0.00003 0.00000 0.00047 0.00047 1.98732 A22 2.11783 0.00000 0.00000 0.00001 0.00001 2.11784 A23 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A24 1.96294 0.00000 0.00000 0.00009 0.00009 1.96303 A25 1.70421 -0.00005 0.00000 0.00013 0.00013 1.70435 A26 2.16413 0.00000 0.00000 0.00005 0.00005 2.16418 A27 2.13305 -0.00001 0.00000 -0.00016 -0.00016 2.13289 A28 1.74757 0.00005 0.00000 0.00007 0.00007 1.74764 A29 1.97849 0.00000 0.00000 0.00015 0.00015 1.97864 D1 -0.01478 0.00000 0.00000 0.00012 0.00012 -0.01465 D2 3.12829 0.00000 0.00000 0.00023 0.00023 3.12852 D3 3.13226 0.00000 0.00000 0.00003 0.00003 3.13229 D4 -0.00786 0.00000 0.00000 0.00014 0.00014 -0.00772 D5 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D6 -3.13255 0.00000 0.00000 -0.00005 -0.00005 -3.13260 D7 3.13800 0.00000 0.00000 0.00008 0.00008 3.13808 D8 0.00380 0.00000 0.00000 0.00003 0.00003 0.00384 D9 0.00291 0.00000 0.00000 -0.00012 -0.00012 0.00278 D10 3.02107 -0.00001 0.00000 0.00006 0.00006 3.02113 D11 -3.14010 0.00000 0.00000 -0.00023 -0.00023 -3.14033 D12 -0.12193 -0.00001 0.00000 -0.00005 -0.00005 -0.12198 D13 0.02073 0.00001 0.00000 0.00001 0.00001 0.02074 D14 3.03875 0.00000 0.00000 -0.00015 -0.00015 3.03860 D15 -2.99595 0.00001 0.00000 -0.00016 -0.00016 -2.99611 D16 0.02207 0.00000 0.00000 -0.00033 -0.00033 0.02174 D17 0.04727 0.00000 0.00000 -0.00026 -0.00026 0.04701 D18 2.79833 0.00000 0.00000 0.00009 0.00009 2.79842 D19 3.06040 -0.00001 0.00000 -0.00007 -0.00007 3.06033 D20 -0.47172 -0.00001 0.00000 0.00028 0.00028 -0.47144 D21 -0.03442 -0.00001 0.00000 0.00010 0.00010 -0.03432 D22 3.11793 -0.00001 0.00000 0.00010 0.00010 3.11802 D23 -3.05311 0.00001 0.00000 0.00025 0.00025 -3.05287 D24 0.09923 0.00001 0.00000 0.00025 0.00025 0.09948 D25 -1.03612 0.00004 0.00000 0.00052 0.00052 -1.03560 D26 0.37622 0.00002 0.00000 0.00007 0.00007 0.37630 D27 -2.90562 0.00002 0.00000 0.00039 0.00039 -2.90523 D28 1.97892 0.00003 0.00000 0.00036 0.00036 1.97927 D29 -2.89193 0.00001 0.00000 -0.00009 -0.00009 -2.89202 D30 0.10942 0.00001 0.00000 0.00023 0.00023 0.10965 D31 0.02344 0.00000 0.00000 -0.00011 -0.00011 0.02333 D32 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12591 D33 -3.12938 0.00000 0.00000 -0.00011 -0.00011 -3.12948 D34 0.00451 0.00000 0.00000 -0.00006 -0.00006 0.00446 D35 -1.78179 0.00000 0.00000 0.00059 0.00059 -1.78120 D36 -2.34478 0.00000 0.00000 0.00047 0.00047 -2.34432 D37 0.69772 0.00000 0.00000 -0.00081 -0.00081 0.69691 D38 2.87547 -0.00001 0.00000 -0.00092 -0.00092 2.87455 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy= 8.780815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1022 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5216 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.081 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.0303 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.5046 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2215 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.4662 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3696 -DE/DX = 0.0 ! ! A21 A(11,12,18) 113.8382 -DE/DX = 0.0 ! ! A22 A(3,14,15) 121.3427 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.794 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.468 -DE/DX = 0.0 ! ! A25 A(4,17,12) 97.6443 -DE/DX = -0.0001 ! ! A26 A(4,17,18) 123.9955 -DE/DX = 0.0 ! ! A27 A(4,17,19) 122.2148 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1283 -DE/DX = 0.0001 ! ! A29 A(18,17,19) 113.3592 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8466 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4504 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0941 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4819 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.794 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2179 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1665 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.0948 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9143 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -6.9861 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1877 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 174.1074 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -171.6553 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) 1.2644 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 2.7083 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 160.3324 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 175.3481 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -27.0278 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.972 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.644 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) -174.9305 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) 5.6856 -DE/DX = 0.0 ! ! D25 D(3,4,17,12) -59.3652 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 21.556 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -166.4796 -DE/DX = 0.0 ! ! D28 D(5,4,17,12) 113.3836 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -165.6952 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 6.2691 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3428 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0984 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3001 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2586 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) -102.0888 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) -134.3461 -DE/DX = 0.0 ! ! D37 D(11,12,17,4) 39.9766 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) 164.7523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545464 1.104924 0.278180 2 6 0 1.474116 1.386459 -0.500508 3 6 0 0.508937 0.356467 -0.875767 4 6 0 0.736479 -0.997007 -0.376957 5 6 0 1.893731 -1.227079 0.482336 6 6 0 2.763094 -0.234654 0.784823 7 1 0 3.269714 1.872844 0.550407 8 1 0 1.295168 2.393447 -0.876247 9 1 0 2.033528 -2.239270 0.862908 10 1 0 3.634489 -0.405752 1.413108 11 16 0 -2.059983 0.347961 0.264751 12 8 0 -1.804765 -1.075505 0.393163 13 8 0 -1.789604 1.421377 1.163548 14 6 0 -0.642536 0.692268 -1.546665 15 1 0 -0.840670 1.712703 -1.849508 16 1 0 -1.224622 -0.027461 -2.110264 17 6 0 -0.183136 -1.989035 -0.584032 18 1 0 -0.931256 -1.968182 -1.368969 19 1 0 -0.145914 -2.931400 -0.051092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457484 1.460573 0.000000 4 C 2.849517 2.498056 1.460301 0.000000 5 C 2.429953 2.823586 2.503940 1.459640 0.000000 6 C 1.448627 2.437529 2.861505 2.457251 1.353586 7 H 1.090113 2.136625 3.457638 3.938696 3.392268 8 H 2.134534 1.089599 2.183448 3.472262 3.913085 9 H 3.433310 3.913791 3.476380 2.182388 1.090371 10 H 2.180867 3.397228 3.948291 3.457221 2.138025 11 S 4.667260 3.762174 2.810730 3.168742 4.261449 12 O 4.867441 4.196543 3.002323 2.656533 3.702674 13 O 4.435857 3.663628 3.252096 3.821365 4.587518 14 C 3.696442 2.461008 1.374320 2.474581 3.772716 15 H 4.045041 2.698976 2.146855 3.463861 4.642926 16 H 4.604402 3.445820 2.162547 2.791110 4.229041 17 C 4.214411 3.761306 2.462815 1.368464 2.455830 18 H 4.923888 4.218253 2.778741 2.169934 3.457907 19 H 4.862494 4.633614 3.452389 2.150972 2.710980 6 7 8 9 10 6 C 0.000000 7 H 2.180175 0.000000 8 H 3.438150 2.491025 0.000000 9 H 2.134677 4.305264 5.003189 0.000000 10 H 1.087817 2.463598 4.306865 2.495512 0.000000 11 S 4.885897 5.550904 4.091812 4.879384 5.857800 12 O 4.661090 5.870930 4.822303 4.038255 5.574436 13 O 4.859314 5.116294 3.823806 5.301609 5.729002 14 C 4.230051 4.593165 2.664238 4.643412 5.315904 15 H 4.870217 4.762404 2.443860 5.588945 5.929550 16 H 4.932174 5.557823 3.705798 4.934308 6.014002 17 C 3.692139 5.303135 4.634320 2.658920 4.590165 18 H 4.614343 6.007133 4.921743 3.720848 5.570204 19 H 4.053828 5.925292 5.577777 2.462602 4.776424 11 12 13 14 15 11 S 0.000000 12 O 1.451854 0.000000 13 O 1.425891 2.613071 0.000000 14 C 2.325711 2.870319 3.031933 0.000000 15 H 2.796308 3.705827 3.172358 1.082709 0.000000 16 H 2.545480 2.775267 3.624387 1.083734 1.800996 17 C 3.115211 2.102172 4.155200 2.885671 3.966944 18 H 3.050834 2.159861 4.317351 2.681964 3.713225 19 H 3.810200 2.528536 4.808715 3.951498 5.028387 16 17 18 19 16 H 0.000000 17 C 2.694782 0.000000 18 H 2.098090 1.084548 0.000000 19 H 3.719766 1.083264 1.811450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515869 -1.170449 -0.231222 2 6 0 1.428247 -1.401810 0.541407 3 6 0 0.489688 -0.335408 0.880768 4 6 0 0.762341 0.998439 0.352570 5 6 0 1.935196 1.173928 -0.498408 6 6 0 2.778293 0.149612 -0.767034 7 1 0 3.220188 -1.965468 -0.476633 8 1 0 1.215690 -2.393802 0.938896 9 1 0 2.108826 2.172143 -0.901310 10 1 0 3.661168 0.280064 -1.389014 11 16 0 -2.065225 -0.279665 -0.289495 12 8 0 -1.766911 1.132256 -0.448768 13 8 0 -1.816665 -1.381874 -1.159275 14 6 0 -0.678432 -0.621266 1.546001 15 1 0 -0.909762 -1.627896 1.870717 16 1 0 -1.245265 0.128491 2.085487 17 6 0 -0.129950 2.021520 0.525242 18 1 0 -0.886913 2.041397 1.301680 19 1 0 -0.059226 2.949266 -0.029507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575491 0.8108650 0.6890030 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243065 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846394 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808452 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645440 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621924 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826680 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101212 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848906 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.058250 2 C -0.243065 3 C 0.191640 4 C -0.142123 5 C -0.079185 6 C -0.209123 7 H 0.142539 8 H 0.161784 9 H 0.143507 10 H 0.153606 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.529736 15 H 0.173600 16 H 0.173320 17 C -0.101212 18 H 0.151094 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081282 3 C 0.191640 4 C -0.142123 5 C 0.064322 6 C -0.055517 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.182816 17 C 0.197303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4322 Y= 1.3994 Z= 2.4964 Tot= 2.8944 N-N= 3.410720816441D+02 E-N=-6.107241555510D+02 KE=-3.438875527795D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.545463969,1.1049242778,0.278 1802708|C,1.4741160349,1.3864591595,-0.5005079748|C,0.5089368971,0.356 4672259,-0.875767181|C,0.7364792426,-0.9970069964,-0.3769568885|C,1.89 37312454,-1.2270786123,0.4823362241|C,2.763094069,-0.2346542987,0.7848 229974|H,3.2697142705,1.8728441179,0.550407117|H,1.2951675003,2.393447 0979,-0.8762466287|H,2.0335279995,-2.2392697722,0.86290835|H,3.6344889 101,-0.4057522576,1.4131078434|S,-2.0599829277,0.3479608634,0.26475075 16|O,-1.8047645653,-1.0755045993,0.3931630496|O,-1.7896038402,1.421377 409,1.1635478119|C,-0.6425355032,0.692268164,-1.5466647547|H,-0.840669 5168,1.7127032341,-1.8495083111|H,-1.2246221524,-0.0274613893,-2.11026 44205|C,-0.1831361887,-1.9890354068,-0.5840324409|H,-0.9312561276,-1.9 681823566,-1.3689694991|H,-0.1459143166,-2.9313998604,-0.0510923167||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.773e-009|RMSF=2 .151e-005|Dipole=0.1653887,-0.5317843,-0.993253|PG=C01 [X(C8H8O2S1)]|| @ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 16:47:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.545463969,1.1049242778,0.2781802708 C,0,1.4741160349,1.3864591595,-0.5005079748 C,0,0.5089368971,0.3564672259,-0.875767181 C,0,0.7364792426,-0.9970069964,-0.3769568885 C,0,1.8937312454,-1.2270786123,0.4823362241 C,0,2.763094069,-0.2346542987,0.7848229974 H,0,3.2697142705,1.8728441179,0.550407117 H,0,1.2951675003,2.3934470979,-0.8762466287 H,0,2.0335279995,-2.2392697722,0.86290835 H,0,3.6344889101,-0.4057522576,1.4131078434 S,0,-2.0599829277,0.3479608634,0.2647507516 O,0,-1.8047645653,-1.0755045993,0.3931630496 O,0,-1.7896038402,1.421377409,1.1635478119 C,0,-0.6425355032,0.692268164,-1.5466647547 H,0,-0.8406695168,1.7127032341,-1.8495083111 H,0,-1.2246221524,-0.0274613893,-2.1102644205 C,0,-0.1831361887,-1.9890354068,-0.5840324409 H,0,-0.9312561276,-1.9681823566,-1.3689694991 H,0,-0.1459143166,-2.9313998604,-0.0510923167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4519 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.1022 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1599 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5216 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0394 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5731 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.5852 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.081 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.0303 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.5046 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6819 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9649 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3503 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2215 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8907 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.4662 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 121.3696 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 113.8382 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 121.3427 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.794 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.468 calculate D2E/DX2 analytically ! ! A25 A(4,17,12) 97.6443 calculate D2E/DX2 analytically ! ! A26 A(4,17,18) 123.9955 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 122.2148 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 100.1283 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3592 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8466 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2378 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4504 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0941 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4819 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.794 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2179 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1665 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.0948 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9143 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -6.9861 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1877 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 174.1074 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -171.6553 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 1.2644 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 2.7083 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 160.3324 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 175.3481 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -27.0278 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.972 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.644 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -174.9305 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) 5.6856 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,12) -59.3652 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 21.556 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -166.4796 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,12) 113.3836 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -165.6952 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 6.2691 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3428 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.0984 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3001 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2586 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) -102.0888 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) -134.3461 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,4) 39.9766 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) 164.7523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545464 1.104924 0.278180 2 6 0 1.474116 1.386459 -0.500508 3 6 0 0.508937 0.356467 -0.875767 4 6 0 0.736479 -0.997007 -0.376957 5 6 0 1.893731 -1.227079 0.482336 6 6 0 2.763094 -0.234654 0.784823 7 1 0 3.269714 1.872844 0.550407 8 1 0 1.295168 2.393447 -0.876247 9 1 0 2.033528 -2.239270 0.862908 10 1 0 3.634489 -0.405752 1.413108 11 16 0 -2.059983 0.347961 0.264751 12 8 0 -1.804765 -1.075505 0.393163 13 8 0 -1.789604 1.421377 1.163548 14 6 0 -0.642536 0.692268 -1.546665 15 1 0 -0.840670 1.712703 -1.849508 16 1 0 -1.224622 -0.027461 -2.110264 17 6 0 -0.183136 -1.989035 -0.584032 18 1 0 -0.931256 -1.968182 -1.368969 19 1 0 -0.145914 -2.931400 -0.051092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457484 1.460573 0.000000 4 C 2.849517 2.498056 1.460301 0.000000 5 C 2.429953 2.823586 2.503940 1.459640 0.000000 6 C 1.448627 2.437529 2.861505 2.457251 1.353586 7 H 1.090113 2.136625 3.457638 3.938696 3.392268 8 H 2.134534 1.089599 2.183448 3.472262 3.913085 9 H 3.433310 3.913791 3.476380 2.182388 1.090371 10 H 2.180867 3.397228 3.948291 3.457221 2.138025 11 S 4.667260 3.762174 2.810730 3.168742 4.261449 12 O 4.867441 4.196543 3.002323 2.656533 3.702674 13 O 4.435857 3.663628 3.252096 3.821365 4.587518 14 C 3.696442 2.461008 1.374320 2.474581 3.772716 15 H 4.045041 2.698976 2.146855 3.463861 4.642926 16 H 4.604402 3.445820 2.162547 2.791110 4.229041 17 C 4.214411 3.761306 2.462815 1.368464 2.455830 18 H 4.923888 4.218253 2.778741 2.169934 3.457907 19 H 4.862494 4.633614 3.452389 2.150972 2.710980 6 7 8 9 10 6 C 0.000000 7 H 2.180175 0.000000 8 H 3.438150 2.491025 0.000000 9 H 2.134677 4.305264 5.003189 0.000000 10 H 1.087817 2.463598 4.306865 2.495512 0.000000 11 S 4.885897 5.550904 4.091812 4.879384 5.857800 12 O 4.661090 5.870930 4.822303 4.038255 5.574436 13 O 4.859314 5.116294 3.823806 5.301609 5.729002 14 C 4.230051 4.593165 2.664238 4.643412 5.315904 15 H 4.870217 4.762404 2.443860 5.588945 5.929550 16 H 4.932174 5.557823 3.705798 4.934308 6.014002 17 C 3.692139 5.303135 4.634320 2.658920 4.590165 18 H 4.614343 6.007133 4.921743 3.720848 5.570204 19 H 4.053828 5.925292 5.577777 2.462602 4.776424 11 12 13 14 15 11 S 0.000000 12 O 1.451854 0.000000 13 O 1.425891 2.613071 0.000000 14 C 2.325711 2.870319 3.031933 0.000000 15 H 2.796308 3.705827 3.172358 1.082709 0.000000 16 H 2.545480 2.775267 3.624387 1.083734 1.800996 17 C 3.115211 2.102172 4.155200 2.885671 3.966944 18 H 3.050834 2.159861 4.317351 2.681964 3.713225 19 H 3.810200 2.528536 4.808715 3.951498 5.028387 16 17 18 19 16 H 0.000000 17 C 2.694782 0.000000 18 H 2.098090 1.084548 0.000000 19 H 3.719766 1.083264 1.811450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515869 -1.170449 -0.231222 2 6 0 1.428247 -1.401810 0.541407 3 6 0 0.489688 -0.335408 0.880768 4 6 0 0.762341 0.998439 0.352570 5 6 0 1.935196 1.173928 -0.498408 6 6 0 2.778293 0.149612 -0.767034 7 1 0 3.220188 -1.965468 -0.476633 8 1 0 1.215690 -2.393802 0.938896 9 1 0 2.108826 2.172143 -0.901310 10 1 0 3.661168 0.280064 -1.389014 11 16 0 -2.065225 -0.279665 -0.289495 12 8 0 -1.766911 1.132256 -0.448768 13 8 0 -1.816665 -1.381874 -1.159275 14 6 0 -0.678432 -0.621266 1.546001 15 1 0 -0.909762 -1.627896 1.870717 16 1 0 -1.245265 0.128491 2.085487 17 6 0 -0.129950 2.021520 0.525242 18 1 0 -0.886913 2.041397 1.301680 19 1 0 -0.059226 2.949266 -0.029507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575491 0.8108650 0.6890030 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0720816441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DAENDO_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540826517687E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243065 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846394 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808452 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645440 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621924 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826680 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101212 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848906 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.058250 2 C -0.243065 3 C 0.191640 4 C -0.142123 5 C -0.079185 6 C -0.209123 7 H 0.142539 8 H 0.161784 9 H 0.143507 10 H 0.153606 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.529736 15 H 0.173600 16 H 0.173320 17 C -0.101212 18 H 0.151094 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081282 3 C 0.191640 4 C -0.142123 5 C 0.064322 6 C -0.055517 11 S 1.191548 12 O -0.645440 13 O -0.621924 14 C -0.182816 17 C 0.197303 APT charges: 1 1 C 0.092343 2 C -0.377391 3 C 0.422006 4 C -0.389749 5 C 0.002495 6 C -0.389061 7 H 0.172853 8 H 0.181022 9 H 0.161246 10 H 0.194638 11 S 1.084113 12 O -0.519000 13 O -0.584933 14 C -0.820385 15 H 0.226137 16 H 0.186398 17 C 0.036042 18 H 0.133590 19 H 0.187625 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265196 2 C -0.196369 3 C 0.422006 4 C -0.389749 5 C 0.163741 6 C -0.194423 11 S 1.084113 12 O -0.519000 13 O -0.584933 14 C -0.407849 17 C 0.357258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4322 Y= 1.3994 Z= 2.4964 Tot= 2.8944 N-N= 3.410720816441D+02 E-N=-6.107241555554D+02 KE=-3.438875527751D+01 Exact polarizability: 132.284 -0.508 127.139 -18.873 -2.740 60.016 Approx polarizability: 99.506 -5.261 124.259 -19.005 1.586 50.934 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 --- -334.5340 -1.3591 -0.6017 -0.0149 0.6440 0.9571 Low frequencies --- 1.6310 63.4904 84.1819 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2443596 16.0696334 44.7048320 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 -- -334.5340 63.4903 84.1819 Red. masses -- 7.0722 7.4444 5.2902 Frc consts -- 0.4663 0.0177 0.0221 IR Inten -- 32.7688 1.6148 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 12 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 13 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 14 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 15 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 16 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 17 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 18 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.2583 176.8690 224.0939 Red. masses -- 6.5541 8.9191 4.8700 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6446 1.3526 19.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 2 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 3 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 6 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 7 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 8 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 9 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 10 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 11 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 12 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 13 8 0.21 0.10 -0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 14 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 15 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 16 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 17 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 18 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.06 0.00 -0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7616 295.1779 304.8333 Red. masses -- 3.9102 14.1782 9.0817 Frc consts -- 0.1358 0.7278 0.4972 IR Inten -- 0.1952 60.4903 70.7508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 8 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 11 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 12 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 13 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 14 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 15 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 16 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 17 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.8122 420.3215 434.7736 Red. masses -- 2.7531 2.6375 2.5784 Frc consts -- 0.1974 0.2745 0.2872 IR Inten -- 15.3784 2.7197 9.3389 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.07 0.10 0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 0.03 -0.06 -0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 -0.06 -0.15 0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.01 -0.13 0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 -0.03 0.01 0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 -0.04 0.07 -0.10 -0.08 -0.08 -0.10 7 1 0.02 -0.02 -0.02 0.22 0.19 0.15 0.26 0.05 0.46 8 1 0.03 -0.01 0.04 0.12 -0.10 -0.12 -0.26 -0.04 -0.27 9 1 0.06 0.01 0.01 -0.10 0.07 0.17 0.07 -0.03 -0.02 10 1 0.02 -0.04 -0.02 -0.16 0.09 -0.26 -0.29 -0.19 -0.41 11 16 0.03 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 12 8 -0.09 0.02 -0.07 -0.02 0.01 0.03 -0.01 0.01 0.01 13 8 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.02 0.24 -0.05 -0.11 0.11 0.05 0.08 -0.02 0.02 15 1 -0.17 0.34 0.15 -0.32 0.22 0.22 0.11 -0.07 -0.12 16 1 0.12 0.43 -0.14 0.06 0.33 -0.07 0.09 -0.11 0.14 17 6 -0.10 -0.17 0.16 0.11 -0.02 -0.09 -0.10 -0.02 -0.02 18 1 -0.04 -0.44 0.24 0.01 0.21 -0.20 -0.11 -0.07 -0.03 19 1 -0.29 -0.05 0.35 0.32 -0.10 -0.21 -0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.1049 490.1436 558.0370 Red. masses -- 2.8211 4.8945 6.7864 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1209 0.6740 1.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 12 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 13 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 15 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 17 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 16 17 18 A A A Frequencies -- 703.0537 711.1456 747.8958 Red. masses -- 1.1954 2.2524 1.1282 Frc consts -- 0.3481 0.6711 0.3718 IR Inten -- 23.6627 0.2062 5.8752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 15 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 16 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 19 1 0.36 0.21 0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6044 821.9362 853.9500 Red. masses -- 1.2639 5.8110 2.9220 Frc consts -- 0.4917 2.3130 1.2554 IR Inten -- 41.4249 3.1873 32.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.15 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 12 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 13 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 14 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 15 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 16 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 17 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 18 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 19 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 22 23 24 A A A Frequencies -- 893.9890 898.2156 948.7124 Red. masses -- 2.9290 1.9504 1.5131 Frc consts -- 1.3792 0.9271 0.8024 IR Inten -- 60.6943 42.4004 4.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.09 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.06 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 8 1 -0.19 -0.19 -0.41 0.35 0.06 0.46 -0.10 0.03 -0.11 9 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 10 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 0.04 0.12 0.15 11 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 12 8 0.01 0.21 -0.03 0.01 0.12 -0.02 0.00 0.01 0.00 13 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 15 1 -0.03 0.02 0.31 0.09 -0.01 0.10 -0.28 0.07 0.16 16 1 0.20 0.02 0.25 -0.10 -0.07 0.03 0.34 0.27 -0.13 17 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 0.22 -0.48 0.12 19 1 0.08 0.16 0.16 0.01 0.13 0.15 -0.32 0.21 0.22 25 26 27 A A A Frequencies -- 958.9986 962.0357 985.2741 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9251 2.9263 2.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 15 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 16 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 17 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4694 1054.8175 1106.1955 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.1925 6.1857 5.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 -0.03 -0.01 -0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 5 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 -0.07 0.00 -0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 9 1 -0.02 -0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 10 1 -0.01 0.01 -0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 11 16 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 12 8 0.02 0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 13 8 0.01 -0.04 -0.03 -0.01 0.04 0.03 0.00 0.00 0.00 14 6 0.09 0.01 0.08 0.01 -0.01 0.02 0.00 0.02 0.01 15 1 -0.39 -0.06 -0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 16 1 -0.46 0.05 -0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 17 6 0.00 -0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 18 1 -0.02 -0.01 -0.03 0.50 0.29 0.47 -0.02 0.05 0.00 19 1 -0.01 -0.03 -0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2147 1185.6784 1194.5050 Red. masses -- 1.3589 13.4772 1.0618 Frc consts -- 1.0908 11.1631 0.8926 IR Inten -- 6.2782 185.5080 2.8474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 11 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 13 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 14 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 16 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 17 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7792 1307.3339 1322.7297 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2249 IR Inten -- 1.4711 20.4115 25.6702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 15 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 16 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 17 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 18 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 19 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2701 1382.5654 1446.7165 Red. masses -- 1.8931 1.9373 6.5322 Frc consts -- 2.0608 2.1818 8.0552 IR Inten -- 5.7098 11.0190 22.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 15 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 16 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 17 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.0517 1650.0349 1661.7413 Red. masses -- 8.4094 9.6649 9.8381 Frc consts -- 12.2915 15.5037 16.0062 IR Inten -- 116.2786 76.2888 9.7964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 15 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 16 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 17 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5245 2708.0611 2717.0604 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7624 IR Inten -- 37.2357 39.7707 50.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 -0.06 0.02 9 1 -0.10 -0.13 0.10 0.01 0.05 -0.02 0.00 -0.01 0.00 10 1 -0.08 -0.22 0.12 -0.01 0.00 0.01 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 15 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 0.53 -0.20 16 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 0.52 0.42 17 6 0.01 -0.02 0.00 0.05 0.04 -0.07 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 -0.56 0.06 0.56 -0.01 0.00 0.01 19 1 -0.01 -0.02 0.01 -0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2760 2747.3633 2756.1494 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7920 53.2590 80.7435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 16 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.8169 2765.5263 2775.8896 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2145 203.1711 125.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 -0.02 0.00 0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.14 -0.16 -0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 -0.04 -0.17 0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 1 0.01 0.07 -0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 1 0.23 0.03 -0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 15 1 -0.02 -0.08 0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 16 1 -0.03 0.04 0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 17 6 -0.03 0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 18 1 0.38 -0.01 -0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 19 1 -0.04 -0.61 0.36 0.02 0.25 -0.15 -0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.801062225.698792619.35164 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03332 Z 0.02944 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65755 0.81086 0.68900 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.8 (Joules/Mol) 82.83002 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.12 165.83 254.47 322.42 (Kelvin) 349.28 424.69 438.59 501.86 604.75 625.54 644.72 705.21 802.89 1011.54 1023.18 1076.05 1169.15 1182.58 1228.64 1286.25 1292.33 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.57 1679.36 1705.92 1718.62 1831.24 1880.96 1903.11 1955.68 1989.20 2081.50 2266.15 2374.03 2390.87 2497.03 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.224 27.771 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718810D-44 -44.143386 -101.643902 Total V=0 0.372706D+17 16.571366 38.156981 Vib (Bot) 0.930999D-58 -58.031051 -133.621432 Vib (Bot) 1 0.325115D+01 0.512037 1.179009 Vib (Bot) 2 0.244479D+01 0.388241 0.893958 Vib (Bot) 3 0.177495D+01 0.249186 0.573772 Vib (Bot) 4 0.113681D+01 0.055687 0.128224 Vib (Bot) 5 0.881156D+00 -0.054947 -0.126521 Vib (Bot) 6 0.806688D+00 -0.093294 -0.214818 Vib (Bot) 7 0.646016D+00 -0.189756 -0.436930 Vib (Bot) 8 0.622164D+00 -0.206095 -0.474552 Vib (Bot) 9 0.529344D+00 -0.276262 -0.636117 Vib (Bot) 10 0.417648D+00 -0.379190 -0.873117 Vib (Bot) 11 0.399261D+00 -0.398743 -0.918141 Vib (Bot) 12 0.383283D+00 -0.416481 -0.958983 Vib (Bot) 13 0.338238D+00 -0.470778 -1.084005 Vib (Bot) 14 0.279049D+00 -0.554320 -1.276369 Vib (V=0) 0.482727D+03 2.683701 6.179451 Vib (V=0) 1 0.378937D+01 0.578567 1.332201 Vib (V=0) 2 0.299539D+01 0.476454 1.097076 Vib (V=0) 3 0.234403D+01 0.369963 0.851872 Vib (V=0) 4 0.174191D+01 0.241025 0.554980 Vib (V=0) 5 0.151313D+01 0.179877 0.414181 Vib (V=0) 6 0.144908D+01 0.161091 0.370926 Vib (V=0) 7 0.131691D+01 0.119555 0.275286 Vib (V=0) 8 0.129818D+01 0.113334 0.260962 Vib (V=0) 9 0.122815D+01 0.089252 0.205510 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113985D+01 0.056848 0.130897 Vib (V=0) 12 0.113000D+01 0.053080 0.122221 Vib (V=0) 13 0.110366D+01 0.042835 0.098632 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901884D+06 5.955151 13.712241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006132 -0.000009731 0.000008211 2 6 -0.000010995 -0.000002311 -0.000006123 3 6 0.000024090 -0.000009051 0.000029265 4 6 0.000054236 0.000043767 -0.000008282 5 6 -0.000014060 -0.000005288 -0.000014911 6 6 0.000004930 0.000015313 -0.000000908 7 1 0.000000020 -0.000000222 -0.000000171 8 1 0.000001066 -0.000000643 -0.000001988 9 1 0.000000181 0.000000107 -0.000000492 10 1 -0.000000582 0.000000254 0.000000131 11 16 0.000006099 0.000058951 -0.000018435 12 8 0.000019485 -0.000060008 -0.000015131 13 8 0.000000440 -0.000000596 -0.000001561 14 6 -0.000033687 -0.000013185 0.000006586 15 1 -0.000000643 -0.000001630 0.000006411 16 1 0.000005541 0.000002822 -0.000002213 17 6 -0.000088450 -0.000009542 0.000027786 18 1 0.000007483 0.000000738 -0.000012054 19 1 0.000018712 -0.000009745 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088450 RMS 0.000021511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057834 RMS 0.000016785 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 --- -0.03934 0.00559 0.00704 0.00855 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16478 Eigenvalues --- 0.19695 0.24028 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28421 Eigenvalues --- 0.31176 0.40349 0.41843 0.44149 0.46899 Eigenvalues --- 0.49350 0.60794 0.64170 0.67698 0.70871 Eigenvalues --- 0.89992 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70868 -0.30530 0.29615 0.25692 -0.23908 R16 R13 A19 R7 D17 1 -0.17513 0.14879 -0.13248 0.12621 0.11694 Angle between quadratic step and forces= 94.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040603 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00006 0.00006 2.75963 R7 2.59709 0.00002 0.00000 -0.00008 -0.00008 2.59701 R8 2.75832 -0.00002 0.00000 0.00003 0.00003 2.75835 R9 2.58602 0.00004 0.00000 -0.00004 -0.00004 2.58598 R10 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74361 0.00006 0.00000 -0.00006 -0.00006 2.74355 R14 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R15 3.97253 -0.00003 0.00000 0.00160 0.00160 3.97412 R16 4.08155 -0.00001 0.00000 -0.00002 -0.00002 4.08153 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R19 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R20 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12206 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06087 A11 2.11238 -0.00004 0.00000 0.00006 0.00006 2.11244 A12 2.10320 0.00003 0.00000 -0.00003 -0.00003 2.10318 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27706 0.00000 0.00000 0.00008 0.00008 2.27715 A20 2.11830 -0.00004 0.00000 -0.00013 -0.00013 2.11817 A21 1.98685 -0.00003 0.00000 0.00013 0.00013 1.98698 A22 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A23 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A24 1.96294 0.00000 0.00000 0.00007 0.00007 1.96300 A25 1.70421 -0.00005 0.00000 0.00007 0.00006 1.70428 A26 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A27 2.13305 -0.00001 0.00000 -0.00013 -0.00013 2.13293 A28 1.74757 0.00005 0.00000 0.00062 0.00062 1.74819 A29 1.97849 0.00000 0.00000 0.00010 0.00010 1.97860 D1 -0.01478 0.00000 0.00000 0.00006 0.00006 -0.01472 D2 3.12829 0.00000 0.00000 0.00011 0.00011 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.00786 0.00000 0.00000 0.00006 0.00006 -0.00780 D5 0.00164 0.00000 0.00000 -0.00010 -0.00010 0.00155 D6 -3.13255 0.00000 0.00000 -0.00012 -0.00012 -3.13267 D7 3.13800 0.00000 0.00000 -0.00005 -0.00005 3.13795 D8 0.00380 0.00000 0.00000 -0.00007 -0.00007 0.00373 D9 0.00291 0.00000 0.00000 0.00015 0.00015 0.00306 D10 3.02107 -0.00001 0.00000 0.00038 0.00038 3.02145 D11 -3.14010 0.00000 0.00000 0.00010 0.00010 -3.14000 D12 -0.12193 -0.00001 0.00000 0.00032 0.00032 -0.12161 D13 0.02073 0.00001 0.00000 -0.00031 -0.00031 0.02041 D14 3.03875 0.00000 0.00000 -0.00030 -0.00030 3.03844 D15 -2.99595 0.00001 0.00000 -0.00054 -0.00054 -2.99649 D16 0.02207 0.00000 0.00000 -0.00053 -0.00053 0.02154 D17 0.04727 0.00000 0.00000 -0.00011 -0.00011 0.04716 D18 2.79833 0.00000 0.00000 0.00029 0.00029 2.79862 D19 3.06040 -0.00001 0.00000 0.00012 0.00012 3.06052 D20 -0.47172 -0.00001 0.00000 0.00053 0.00053 -0.47120 D21 -0.03442 -0.00001 0.00000 0.00029 0.00029 -0.03413 D22 3.11793 -0.00001 0.00000 0.00025 0.00025 3.11818 D23 -3.05311 0.00001 0.00000 0.00027 0.00027 -3.05284 D24 0.09923 0.00001 0.00000 0.00023 0.00023 0.09946 D25 -1.03612 0.00004 0.00000 0.00050 0.00050 -1.03562 D26 0.37622 0.00002 0.00000 -0.00032 -0.00032 0.37590 D27 -2.90562 0.00002 0.00000 -0.00026 -0.00026 -2.90588 D28 1.97892 0.00003 0.00000 0.00051 0.00051 1.97943 D29 -2.89193 0.00001 0.00000 -0.00031 -0.00031 -2.89224 D30 0.10942 0.00001 0.00000 -0.00025 -0.00025 0.10917 D31 0.02344 0.00000 0.00000 -0.00008 -0.00008 0.02336 D32 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D33 -3.12938 0.00000 0.00000 -0.00004 -0.00004 -3.12942 D34 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D35 -1.78179 0.00000 0.00000 0.00024 0.00024 -1.78155 D36 -2.34478 0.00000 0.00000 0.00027 0.00027 -2.34452 D37 0.69772 0.00000 0.00000 -0.00044 -0.00044 0.69728 D38 2.87547 -0.00001 0.00000 -0.00038 -0.00038 2.87509 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy= 1.369021D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1022 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5216 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.081 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.0303 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.5046 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2215 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.4662 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3696 -DE/DX = 0.0 ! ! A21 A(11,12,18) 113.8382 -DE/DX = 0.0 ! ! A22 A(3,14,15) 121.3427 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.794 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.468 -DE/DX = 0.0 ! ! A25 A(4,17,12) 97.6443 -DE/DX = -0.0001 ! ! A26 A(4,17,18) 123.9955 -DE/DX = 0.0 ! ! A27 A(4,17,19) 122.2148 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1283 -DE/DX = 0.0001 ! ! A29 A(18,17,19) 113.3592 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8466 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4504 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0941 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4819 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.794 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2179 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1665 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.0948 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9143 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -6.9861 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1877 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 174.1074 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -171.6553 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) 1.2644 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 2.7083 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 160.3324 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 175.3481 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -27.0278 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.972 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.644 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) -174.9305 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) 5.6856 -DE/DX = 0.0 ! ! D25 D(3,4,17,12) -59.3652 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 21.556 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -166.4796 -DE/DX = 0.0 ! ! D28 D(5,4,17,12) 113.3836 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -165.6952 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 6.2691 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3428 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0984 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3001 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2586 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) -102.0888 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) -134.3461 -DE/DX = 0.0 ! ! D37 D(11,12,17,4) 39.9766 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) 164.7523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.545463969,1.1049242778,0.2781802708|C,1.47 41160349,1.3864591595,-0.5005079748|C,0.5089368971,0.3564672259,-0.875 767181|C,0.7364792426,-0.9970069964,-0.3769568885|C,1.8937312454,-1.22 70786123,0.4823362241|C,2.763094069,-0.2346542987,0.7848229974|H,3.269 7142705,1.8728441179,0.550407117|H,1.2951675003,2.3934470979,-0.876246 6287|H,2.0335279995,-2.2392697722,0.86290835|H,3.6344889101,-0.4057522 576,1.4131078434|S,-2.0599829277,0.3479608634,0.2647507516|O,-1.804764 5653,-1.0755045993,0.3931630496|O,-1.7896038402,1.421377409,1.16354781 19|C,-0.6425355032,0.692268164,-1.5466647547|H,-0.8406695168,1.7127032 341,-1.8495083111|H,-1.2246221524,-0.0274613893,-2.1102644205|C,-0.183 1361887,-1.9890354068,-0.5840324409|H,-0.9312561276,-1.9681823566,-1.3 689694991|H,-0.1459143166,-2.9313998604,-0.0510923167||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.645e-010|RMSF=2.151e-005|Zero Point=0.131998|Thermal=0.1421911|Dipole=0.1653887,-0.5317843,-0.993253 |DipoleDeriv=-0.0609156,-0.1914887,0.0006312,-0.1394409,0.3088377,-0.1 078737,0.0304486,-0.2324414,0.0291068,-0.5013066,0.2719001,-0.1072169, -0.1406989,-0.2396654,-0.0293983,-0.1690978,0.2466629,-0.3912015,0.779 2069,-0.3768675,0.0822851,0.2501812,0.2786861,0.164097,0.1938369,-0.18 43495,0.2081264,-0.3210633,-0.3431387,0.0553301,-0.1935595,-0.6674113, -0.032168,0.0047132,-0.0968254,-0.1807724,0.1648989,0.2973735,0.052933 5,0.0322309,-0.1170869,0.0570957,0.1250986,0.1884856,-0.0403275,-0.391 389,-0.1747245,-0.0149365,-0.0732837,-0.5149061,-0.0080109,-0.0631963, -0.0069446,-0.2608875,0.2281816,0.0651491,0.0208371,0.1595938,0.156408 3,0.0673575,0.0222034,0.033196,0.1339683,0.093258,-0.0156887,-0.029394 ,-0.0093566,0.2799493,-0.0739333,-0.0293571,-0.0570308,0.1698595,0.093 5583,-0.0528534,-0.0170537,-0.0597391,0.2516224,-0.0460796,-0.0088573, -0.0671678,0.1385569,0.28893,0.0063479,0.0537025,-0.0624288,0.0871114, -0.0101095,0.1029976,0.0213024,0.2078724,0.4624842,0.1659403,0.0178999 ,-0.052086,1.2234776,0.1550904,-0.8064867,0.5277658,1.5663768,-0.44133 65,-0.2384814,-0.0567639,-0.3203023,-0.4908793,0.0205135,0.2591863,0.1 963904,-0.6247834,-0.1507507,-0.1995387,-0.1594218,0.5323619,-0.779488 2,-0.2502601,0.3824797,-0.5006644,-0.8245593,-1.1597956,0.4083861,0.10 39571,0.0223711,-0.4735505,0.0234795,0.1884382,-0.0485215,-0.8278081,0 .1777443,-0.0523206,0.0098944,-0.0838429,0.2835494,-0.1299833,-0.01857 53,-0.0257721,0.2171184,0.242024,-0.0567541,0.0596885,0.0658172,0.0528 531,0.1017709,-0.0331852,0.0448552,0.2643166,0.2626616,0.4077289,-0.10 354,0.033665,-0.0657559,0.0854504,-0.2247178,-0.0903793,-0.0887782,0.1 349059,0.0760516,0.0447349,0.0213524,0.1066249,0.030664,0.0517625,0.17 09212,0.1592402,0.0987279,0.0029532,-0.0135653,0.0172118,0.3195596,-0. 017692,-0.0076813,-0.1194916,0.1445867|Polar=131.8619179,-0.0713377,12 7.2321528,19.6269988,-1.6941076,60.3449666|HyperPolar=59.4569928,-170. 1462804,4.6125797,-119.5469186,295.5556903,-74.5710186,-81.3284276,-20 5.0851364,28.1177448,111.0627927|PG=C01 [X(C8H8O2S1)]|NImag=1||0.58585 250,-0.00199394,0.54393237,0.29353172,-0.10984244,0.36281589,-0.342833 35,0.04390475,-0.19714432,0.60161598,0.09016043,-0.09551983,0.06884363 ,0.00017667,0.51878906,-0.20944646,0.03715498,-0.20660164,0.30196525,- 0.09871460,0.35867563,-0.05419720,0.00304605,-0.04034876,-0.12673677,- 0.09400714,-0.01077897,0.62466153,-0.02153927,0.01698971,-0.01823269,- 0.08732628,-0.17610692,-0.03147811,0.01148075,0.59087995,-0.03193642,- 0.00193498,-0.01553651,-0.01839662,-0.03774028,-0.07026180,0.25782672, -0.09074436,0.33109477,-0.01462943,0.01511420,-0.01107620,0.01899059,- 0.01172561,0.01077197,-0.08619034,0.04390917,-0.02518618,0.57948831,-0 .00688719,0.00318961,-0.00593887,-0.00815631,-0.03800347,0.00804527,-0 .00193414,-0.21747614,0.03857650,0.14348141,0.65575617,-0.00531516,0.0 0734001,-0.00903007,0.01058259,0.00310625,0.01221130,-0.01369070,0.063 71462,-0.09392738,0.21683175,-0.07225544,0.30572821,0.02099790,-0.0421 2420,0.02136681,-0.02241758,-0.00591383,-0.01359768,0.00710771,0.02900 905,-0.00676674,-0.17412093,0.04358852,-0.08956229,0.54367489,-0.01062 535,-0.06709049,0.01267842,-0.00890389,-0.00885043,-0.00375444,0.02835 819,-0.01082100,0.02353085,0.04701756,-0.06145661,0.03214831,0.1864416 2,0.65564133,0.01300631,-0.00759970,0.01645218,-0.01191714,-0.00171337 ,-0.00815679,-0.00666232,0.02116971,-0.00615703,-0.08557715,0.03375897 ,-0.13535379,0.21788733,-0.02248950,0.29234090,-0.07452267,0.05347177, -0.01958625,-0.00106732,0.02978727,-0.01271452,-0.00999934,-0.00423278 ,-0.00283636,-0.04574645,-0.02212160,-0.02809031,-0.25129651,-0.227901 14,-0.06430562,0.52758629,0.00272934,-0.23862747,0.04827033,0.05778096 ,-0.01081146,0.04348097,-0.02174787,-0.01262642,-0.01047375,-0.0429795 6,-0.00675783,-0.02427684,-0.18365346,-0.30584504,-0.05352168,0.167963 25,0.67371733,-0.00551077,0.08119845,-0.09307311,-0.02131087,0.0242928 7,-0.01370339,0.00250599,-0.00011131,-0.00245716,-0.02348770,-0.010741 21,-0.00580879,-0.07638283,-0.08308082,-0.08745825,0.21446838,-0.03551 976,0.28696678,-0.11819765,-0.08534175,-0.02669905,-0.02779763,-0.0157 6906,-0.01807246,0.00018473,-0.00115920,-0.00504287,0.00013927,0.00058 977,0.00009346,0.00043934,0.00037315,-0.00121885,0.00393320,-0.0049950 0,-0.00075115,0.14228588,-0.08549551,-0.12604860,-0.03421041,-0.003923 21,0.00463127,-0.00196858,-0.00110424,-0.00057710,0.00165865,0.0002208 9,0.00048269,0.00005147,0.00053181,-0.00229852,0.00154829,-0.01664511, -0.03505614,0.00036592,0.10530779,0.15888498,-0.02648948,-0.03401157,- 0.05161498,-0.02140828,-0.00999696,-0.00512006,-0.00526575,0.00184263, 0.00460939,0.00013970,-0.00007674,-0.00001657,-0.00117953,0.00151867,0 .00084552,0.00233855,0.00800047,0.00661002,0.05018550,0.03302919,0.047 61286,-0.00954857,0.02384529,-0.01645131,-0.04091258,0.02828811,-0.007 10183,0.00239789,-0.02041238,0.00223714,-0.00090106,-0.00118117,-0.001 58615,-0.00001036,-0.00014254,0.00001722,0.00038043,-0.00059978,-0.004 78853,-0.00108201,0.00076194,0.00062696,0.05234979,0.01295815,-0.01279 981,0.01352912,0.02842751,-0.19256893,0.05769589,-0.01021314,-0.032825 29,0.00360090,-0.00116736,-0.00090232,-0.00027703,-0.00065497,0.000310 91,-0.00043165,-0.00016708,0.00116185,0.00154845,0.00063351,0.00078702 ,-0.00042230,-0.02945621,0.23858454,-0.01364206,0.02045599,-0.00823570 ,-0.00672206,0.05772432,-0.06038097,-0.00126589,-0.00292624,0.00691143 ,-0.00123896,-0.00063617,0.00113607,-0.00003445,-0.00013085,0.00000089 ,-0.00484804,0.00165202,0.00423238,0.00063530,-0.00035449,-0.00181580, 0.02719805,-0.07525501,0.05950246,0.00092378,-0.00208239,-0.00430396,0 .00036144,0.00017345,0.00027919,-0.00161849,-0.00083058,-0.00229865,-0 .00889741,0.02118993,-0.01650176,-0.03908281,0.02356225,-0.00453969,0. 00172243,-0.02150312,0.00278455,-0.00004825,-0.00022263,0.00038836,-0. 00027039,0.00017218,0.00038722,0.04961497,-0.00221434,-0.00172220,0.00 133656,-0.00071893,0.00016909,-0.00065336,0.00059108,0.00120812,0.0006 6467,0.00959888,-0.00943492,0.01106534,0.02305105,-0.19313117,0.058208 55,-0.00925069,-0.03707564,0.00596750,0.00008352,-0.00037077,0.0000146 3,0.00010181,-0.00024380,-0.00010854,-0.02078721,0.24011564,-0.0040039 0,0.00106832,0.00509340,0.00025666,-0.00014168,0.00021737,-0.00257531, 0.00027038,0.00015234,-0.01354502,0.01795744,-0.00781456,-0.00418604,0 .05851363,-0.06153685,-0.00069016,-0.00176321,0.00666229,0.00029834,-0 .00018942,-0.00029008,0.00039980,-0.00005804,-0.00064449,0.02398972,-0 .07542639,0.06024597,-0.00541503,0.01038867,-0.01068342,0.00080520,-0. 00010910,-0.00061007,-0.00006894,-0.00000798,-0.00005356,0.00176693,-0 .00184938,-0.00352787,-0.02753200,-0.00932709,-0.01921770,-0.15522851, 0.02442821,-0.08298352,0.00049955,0.00004786,0.00039475,-0.00010189,0. 00013444,0.00009305,-0.00068152,-0.00040473,0.00117908,0.18633158,0.02 151950,-0.01421199,0.02003006,-0.00018087,-0.00286986,0.00106461,0.000 06710,-0.00001401,0.00005853,-0.00238869,-0.00131858,0.00103865,-0.020 53346,0.00064737,-0.01245552,0.02429847,-0.03891219,0.01563118,0.00054 124,-0.00051418,0.00047502,0.00041472,-0.00007287,0.00020224,-0.000489 39,-0.00015001,-0.00091385,-0.02286647,0.05726260,-0.01375890,0.012501 86,-0.00609808,-0.00056735,0.00118962,0.00106861,-0.00024164,0.0002658 2,0.00001060,-0.00342419,0.00089755,0.00515215,-0.01630966,-0.00503024 ,-0.00404412,-0.08278152,0.01587589,-0.10061639,0.00025963,0.00013726, 0.00001604,0.00002287,0.00002468,-0.00029982,0.00121616,-0.00083949,-0 .00123960,0.11523216,-0.02466348,0.10633848,-0.00160017,0.00141963,-0. 00132639,0.00276368,0.00132775,0.00116041,-0.02548667,0.00725702,-0.00 211450,-0.00467866,-0.00641952,0.00060757,0.00146667,0.00010136,0.0012 4709,-0.00002620,-0.00227970,0.00025620,0.00002048,0.00011708,0.000154 31,-0.00042252,0.00007662,0.00024047,-0.00002143,0.00005475,0.00019939 ,-0.00011764,0.00001176,0.00006657,0.08913770,-0.00358574,0.00644529,- 0.00420025,0.00699108,0.00191639,0.00395697,-0.01901669,0.01362149,-0. 01157490,-0.01605422,-0.02267989,-0.00125447,0.00789650,0.00153064,0.0 0551711,-0.00333954,-0.00800279,0.00012571,-0.00015444,-0.00002347,-0. 00000925,-0.00067364,0.00066459,0.00020050,0.00004587,0.00017708,-0.00 030400,0.00040577,-0.00007508,0.00026384,-0.00878829,0.69773756,0.0037 7131,-0.00614246,0.00437741,-0.00850576,-0.00488828,-0.00688772,0.0387 1877,-0.01130445,0.01874008,0.00990427,0.01838193,-0.00007438,-0.00416 298,-0.00145920,-0.00309289,0.00110193,0.00621947,-0.00169156,0.000283 70,0.00072787,0.00035514,-0.00027171,0.00062330,0.00033640,-0.00014559 ,-0.00041223,0.00043831,0.00026790,-0.00013495,0.00059329,0.03945377,0 .21772783,0.20473589,-0.00440675,0.00715888,-0.00484373,0.00687606,0.0 0311487,0.00484328,-0.02274438,0.01376239,-0.01376179,-0.03579259,-0.0 3362896,0.00199045,0.00954696,0.00285557,0.00760991,-0.00335094,-0.009 71909,0.00051588,0.00008399,0.00002167,-0.00007354,0.00000773,0.000231 89,-0.00013233,0.00001726,-0.00024230,-0.00019030,0.00043249,-0.000106 64,0.00010436,-0.03550950,0.05390088,0.01544562,0.02632502,0.00523429, -0.00925606,0.00604117,-0.00955402,-0.00399682,-0.00629829,0.02705121, -0.01952362,0.02072545,0.02786085,0.03850666,0.00318572,-0.01178469,-0 .00269710,-0.00835147,0.00393680,0.01166064,-0.00081571,0.00020786,0.0 0028269,0.00012681,0.00011149,-0.00013543,-0.00002314,-0.00001961,-0.0 0026561,0.00023012,-0.00024158,0.00001413,-0.00008068,0.06332507,-0.38 239239,-0.01146957,-0.03117087,0.40155657,0.00186820,-0.00248446,0.001 80123,-0.00210358,-0.00105581,-0.00134960,0.00872057,-0.00686763,0.004 98694,0.01409778,0.01599922,0.00179291,-0.00464413,-0.00114577,-0.0030 4610,0.00136552,0.00399299,-0.00003646,-0.00014388,-0.00020576,-0.0000 5452,0.00005138,-0.00016236,-0.00001363,0.00017748,0.00028543,-0.00020 018,-0.00016357,0.00007485,-0.00023451,-0.00018833,0.04716240,-0.02269 590,-0.00167641,-0.03375164,0.03582203,-0.00024403,0.00073893,-0.00054 546,0.00029634,0.00081722,0.00164813,-0.00343429,0.00037267,-0.0016271 0,-0.00120546,-0.00089963,-0.00000263,0.00031761,0.00031175,0.00017293 ,-0.00016585,-0.00040466,0.00034953,0.00002353,-0.00019033,-0.00016719 ,0.00039533,-0.00025181,-0.00033382,0.00004561,0.00000004,-0.00008718, 0.00000651,0.00001378,-0.00015711,-0.02908925,-0.07579025,-0.04813715, 0.00111219,0.01090416,-0.00079327,0.02325851,-0.00042852,0.00058402,-0 .00042707,0.00086195,0.00142169,0.00122935,-0.00493088,0.00095496,-0.0 0475641,-0.00022484,-0.00231782,-0.00011165,-0.00011948,0.00034106,-0. 00000077,0.00058880,-0.00039467,0.00049804,-0.00010854,-0.00033961,-0. 00012541,0.00040836,-0.00070171,-0.00012469,-0.00005249,0.00012434,-0. 00000976,-0.00031607,0.00008838,-0.00029236,-0.06144381,-0.29128107,-0 .20496703,-0.00956053,-0.02063736,-0.01936170,0.06268605,0.31165687,-0 .00034049,0.00079063,-0.00045763,0.00157632,0.00094384,0.00129723,-0.0 0461829,0.00020507,-0.00442377,0.00031186,-0.00130046,0.00009528,-0.00 021675,0.00008964,-0.00006200,0.00030054,-0.00035627,0.00059155,-0.000 17206,-0.00037754,-0.00017824,-0.00001361,-0.00029702,-0.00008017,0.00 002308,0.00021485,-0.00017317,-0.00023870,0.00008158,-0.00035431,-0.04 980921,-0.23864444,-0.18432304,-0.00528795,0.00799363,-0.00238275,0.04 880424,0.23343339,0.19928201,0.01105949,-0.01713252,0.01110470,-0.0597 2235,-0.02314721,-0.03859963,-0.29694899,0.06102411,-0.13897434,0.0126 7171,0.06926229,-0.01286374,-0.01165482,-0.00419106,-0.00933464,0.0039 7309,0.01716420,-0.00265250,0.00006815,0.00088918,0.00023457,-0.001693 00,-0.00006338,0.00003477,-0.00001286,-0.00044837,0.00042651,0.0001264 4,-0.00007649,0.00053598,-0.00195552,0.02632594,-0.04110487,0.03232382 ,-0.04236413,-0.00820601,0.00813587,0.00936041,0.00906859,0.46711669,- 0.00274105,-0.00194233,-0.00069633,-0.01794887,0.00650012,-0.00868364, 0.08412181,-0.09186752,0.04675882,0.02642166,-0.02159031,0.02187473,-0 .00084285,-0.00258138,0.00122224,0.00074644,0.00008067,0.00050799,-0.0 0004623,0.00019558,-0.00040979,-0.00063034,-0.00113446,-0.00042766,0.0 0063166,-0.00016920,0.00038349,-0.00012170,0.00006065,-0.00021718,-0.0 0216896,-0.01184371,0.00055044,-0.00471653,-0.00275816,0.00717671,0.00 243184,0.00139970,-0.00285733,-0.05277018,0.45751089,-0.00129203,0.000 29209,0.00048724,-0.02342224,-0.00469065,-0.00344992,-0.19530930,0.057 02508,-0.16889527,-0.01923876,0.01057933,-0.00563940,0.00085618,0.0016 9777,0.00241727,-0.00067720,-0.00151500,0.00028969,0.00014635,-0.00005 037,-0.00057567,-0.00002188,-0.00021052,-0.00087849,-0.00004067,-0.000 06937,-0.00023652,0.00026140,-0.00007622,-0.00019629,0.00033496,-0.012 21544,0.00870222,-0.00779746,0.02155675,0.00030607,-0.00022311,-0.0059 8755,-0.01008650,0.29715431,-0.05109491,0.31541650,-0.00006894,0.00051 402,-0.00018657,-0.00167865,0.00079905,0.00105823,-0.01192166,0.027962 06,-0.01462412,-0.00121115,-0.00177449,-0.00408421,0.00026670,0.000617 41,0.00010965,-0.00021567,-0.00035474,0.00012109,0.00005784,-0.0001215 8,-0.00015156,-0.00066365,-0.00048621,-0.00050012,-0.00004048,0.000032 65,-0.00018712,0.00000725,-0.00000672,-0.00002742,-0.00002351,-0.00397 349,0.00340166,-0.00146450,0.00074645,0.00074701,-0.00030362,0.0003561 9,-0.00014421,-0.03952025,0.02995331,-0.00836621,0.05096101,0.00002240 ,-0.00067830,0.00022599,-0.00028838,-0.00029744,-0.00058749,0.01589000 ,-0.01287003,0.01126404,0.00108651,0.00096962,0.00066524,-0.00032862,- 0.00015737,-0.00016551,0.00008305,0.00030769,-0.00005056,0.00005896,0. 00016740,0.00003203,-0.00034212,0.00038900,-0.00019959,0.00002761,-0.0 0005417,0.00003007,0.00004766,-0.00003070,0.00004326,-0.00294005,0.000 48710,0.00425489,0.00080684,-0.00026318,-0.00030434,-0.00007341,-0.001 55591,-0.00060025,0.03214425,-0.20546100,0.04934109,-0.04336164,0.2411 4365,0.00006610,0.00003953,-0.00001564,0.00053655,-0.00019616,-0.00255 346,-0.01084298,0.01634938,-0.00372582,-0.00273726,0.00256795,0.003540 12,-0.00003310,-0.00005629,-0.00021407,0.00013969,0.00000512,-0.000106 52,-0.00015735,0.00001024,0.00021158,-0.00055594,-0.00019568,0.0002099 1,-0.00011553,0.00007275,0.00012843,-0.00005909,0.00001608,0.00001176, 0.00257256,0.00635091,-0.00575222,0.00160496,-0.00143251,-0.00070221,0 .00003665,-0.00004906,0.00074705,-0.01084187,0.04912246,-0.04966721,0. 02323914,-0.06433226,0.05164246,-0.00116596,0.00090827,-0.00096509,0.0 0143304,0.00110315,-0.00294523,-0.03010557,-0.01223311,-0.02464222,-0. 00338413,-0.00310322,0.00063689,0.00102198,0.00017489,0.00081191,-0.00 025346,-0.00137128,0.00011839,-0.00029972,-0.00000795,0.00015984,0.000 09996,0.00006697,-0.00001992,-0.00000704,0.00007299,0.00002026,-0.0000 2538,0.00002015,-0.00005688,0.00019623,-0.00067203,0.00789391,-0.00288 148,0.00228180,0.00054798,-0.00075674,0.00003325,0.00001800,-0.0794166 1,-0.06616665,-0.05223538,0.00454114,-0.00187127,-0.00171166,0.1071979 7,-0.00019005,0.00098717,-0.00045671,0.00163774,0.00017586,0.00065866, -0.00415306,0.00656361,-0.00200856,-0.00096426,-0.00166114,0.00003442, 0.00081343,0.00008329,0.00035521,-0.00038676,-0.00073682,-0.00003725,- 0.00008664,-0.00010450,0.00002208,0.00001548,-0.00005378,0.00001601,-0 .00004152,0.00007547,-0.00002529,0.00001012,0.00000519,0.00001992,0.00 216049,0.00136368,-0.00320763,-0.00095618,-0.00016322,-0.00014948,-0.0 0023764,0.00045972,0.00029308,-0.06779100,-0.11838935,-0.06459838,-0.0 1092558,-0.02188840,-0.00816870,0.07899824,0.13337747,0.00075964,-0.00 121179,0.00096264,-0.00450717,0.00038994,0.00255400,-0.01331327,-0.012 07187,-0.00552009,0.00243016,0.00378346,-0.00190273,-0.00114673,-0.000 44334,-0.00063489,0.00033083,0.00142886,-0.00002722,0.00023974,-0.0001 0408,-0.00039747,0.00000398,-0.00001727,0.00003723,0.00005332,0.000009 31,-0.00000605,-0.00004133,0.00001330,-0.00000922,0.00675456,-0.001056 20,-0.01977200,0.00278304,-0.00390925,-0.00069842,0.00128761,0.0015119 4,0.00091097,-0.06482292,-0.06636283,-0.08288623,-0.00043234,0.0001836 7,0.00619091,0.07396404,0.07683709,0.10051241,0.00791535,-0.01160163,0 .00810566,-0.00966269,-0.00485483,-0.00820555,0.03599108,-0.04567330,0 .03191315,-0.21407693,-0.15359742,-0.04310083,-0.05827434,-0.02555923, -0.03570166,0.00438622,0.01927928,-0.00339519,-0.00034188,-0.00017805, 0.00016193,-0.00003903,-0.00010568,0.00023617,-0.00141734,0.00070350,- 0.00089854,-0.00056275,-0.00027632,-0.00024064,0.00697093,0.03437403,- 0.01897764,0.03474763,-0.05131494,-0.01367155,0.00136427,0.00280995,0. 00042886,-0.04504260,0.00381980,0.00997311,0.00131984,-0.00081321,-0.0 0130890,0.00333969,0.00256454,-0.00454241,0.38765338,0.00270999,-0.003 73986,0.00261884,-0.00271429,-0.00426647,-0.00083444,-0.01148015,-0.05 185077,0.01042438,-0.20961101,-0.28537072,-0.04238389,-0.02137072,-0.0 0154498,-0.01497775,0.00279241,0.00697895,0.00040066,-0.00004337,-0.00 000564,-0.00001952,-0.00044826,-0.00038303,-0.00013818,0.00057992,0.00 048005,0.00052626,-0.00013812,0.00008989,0.00011507,0.00623201,-0.0066 0507,-0.00091542,0.00258918,-0.00300915,-0.00448697,-0.00072227,-0.000 37862,-0.00023461,-0.00563458,-0.00622357,-0.00018079,-0.00014871,-0.0 0001964,-0.00003888,0.00113306,-0.00081699,0.00054856,0.22372509,0.568 35212,-0.00168473,0.00318948,-0.00195562,0.00163666,0.00304822,0.00349 245,-0.00341298,0.01468124,-0.00023718,-0.05950793,-0.06209530,-0.0722 2590,-0.01929462,-0.01209525,-0.00373256,-0.00396167,-0.00256644,-0.00 002607,0.00016924,-0.00007123,-0.00025337,0.00029482,0.00034174,-0.000 16252,-0.00100958,-0.00028025,-0.00092113,0.00011181,-0.00038312,0.000 10787,-0.00159490,-0.01138108,0.00722243,-0.00986088,0.01587189,-0.002 85359,-0.00021052,-0.00093549,-0.00036651,0.01151558,0.00296440,-0.005 42888,-0.00017232,0.00031403,0.00027789,-0.00174780,0.00094162,0.00046 593,0.18298465,-0.03501054,0.29379056,-0.00012770,0.00011157,-0.000290 45,0.00015775,0.00035277,0.00004267,-0.00195473,0.00068709,0.00035643, -0.02381141,-0.01367535,-0.01946203,0.00177493,-0.00233317,-0.00349580 ,-0.00031144,-0.00030687,0.00014898,0.00000876,-0.00001106,-0.00000834 ,0.00000455,-0.00002226,0.00006747,0.00002914,-0.00007456,0.00007502,- 0.00032441,0.00007335,0.00027613,-0.00112332,0.00092289,0.00115782,-0. 00437387,0.00359378,0.00447136,0.00016723,0.00018903,0.00033886,0.0009 5046,-0.00036602,-0.00042537,0.00009098,-0.00018350,-0.00006198,0.0003 5958,-0.00028137,0.00031228,-0.11654640,0.00343670,-0.09281027,0.14376 571,0.00013083,-0.00000159,0.00018040,-0.00005831,0.00004712,0.0001766 7,-0.00000191,-0.00221708,-0.00072454,-0.01867182,0.00136073,-0.014621 72,-0.00299683,-0.00106635,0.00152006,-0.00026275,0.00048578,-0.000358 02,-0.00002997,-0.00004914,-0.00002029,0.00003880,0.00001031,-0.000030 72,0.00006613,-0.00002303,0.00002331,0.00011132,-0.00011673,-0.0002027 5,0.00172737,-0.00103923,-0.00243527,0.00414391,-0.00395270,-0.0051374 9,0.00008236,0.00020419,0.00017014,-0.00144113,-0.00204320,0.00027780, 0.00000166,0.00005699,0.00010757,0.00046390,0.00049281,0.00037649,-0.0 0025205,-0.03402872,0.00407167,0.00569876,0.04395469,0.00072085,-0.001 42437,0.00110270,-0.00119915,-0.00053474,-0.00092133,0.00436582,-0.003 66016,0.00164319,-0.00744550,0.00295515,-0.00258399,-0.00477132,0.0003 9032,0.00204779,0.00094080,0.00193419,-0.00023996,-0.00004103,-0.00003 431,0.00001945,0.00001137,-0.00009938,0.00001821,0.00005590,0.00011580 ,-0.00003633,0.00009041,-0.00005977,-0.00042504,0.00092886,0.00162864, -0.00233072,0.01017108,-0.01053506,-0.01127679,0.00035592,0.00043252,0 .00018523,-0.00438928,0.00030783,0.00090608,0.00012002,-0.00031650,-0. 00003858,0.00045941,-0.00034319,0.00002172,-0.10526986,0.00144213,-0.1 3256061,0.11764361,-0.00007751,0.15255522,0.00020735,-0.00034478,0.000 34152,-0.00046982,-0.00057388,0.00030149,0.00106171,-0.00204562,-0.004 07357,0.00158665,-0.02288769,0.00704439,-0.00222520,-0.00083037,0.0011 0997,0.00020438,0.00056866,-0.00000654,0.00002242,0.00000208,-0.000040 32,0.00000875,-0.00011344,-0.00015454,-0.00061693,-0.00014919,-0.00048 062,0.00008171,-0.00003493,-0.00014834,-0.00050069,0.00118471,-0.00008 964,-0.00095194,0.00120035,-0.00045535,0.00007452,-0.00011159,-0.00003 223,-0.00045395,0.00039261,0.00032148,-0.00013283,0.00003458,0.0002298 3,0.00010600,-0.00018659,-0.00011196,-0.03772007,0.00911345,-0.0014446 5,0.00126355,0.01125042,-0.01274779,0.03845480,0.00023573,-0.00048861, 0.00024922,-0.00000583,-0.00035835,-0.00048870,-0.00201603,-0.00144434 ,0.00269390,-0.01092380,-0.03129424,0.01095450,-0.00100734,-0.00101439 ,-0.00159242,0.00063790,0.00045151,0.00017740,-0.00006159,-0.00004401, 0.00003086,-0.00010000,-0.00008630,0.00010416,-0.00042038,0.00029125,- 0.00017151,-0.00019216,0.00011836,-0.00000807,0.00022804,0.00000077,-0 .00115195,0.00151615,-0.00297386,0.00042241,0.00021148,0.00037382,0.00 045431,-0.00111121,0.00025656,-0.00008033,0.00016995,-0.00024515,-0.00 017216,0.00016940,0.00022972,0.00009379,0.00694993,-0.17765737,0.07939 508,0.00218858,-0.00207525,0.00787804,0.00353100,0.21596028,-0.0003049 8,0.00062220,-0.00047364,0.00065143,0.00013445,-0.00012820,-0.00381144 ,0.00186863,0.00299552,-0.00202287,-0.00045417,0.00472039,0.00217869,- 0.00088189,-0.00061489,-0.00049481,-0.00086831,-0.00010745,-0.00001293 ,0.00003736,0.00003700,-0.00007231,0.00006218,0.00012614,-0.00039933,- 0.00016572,0.00016070,-0.00005195,0.00000104,0.00021915,0.00105997,-0. 00229251,0.00112262,-0.00144324,0.00093794,0.00083446,-0.00037197,0.00 003957,-0.00022637,0.00171249,-0.00011884,-0.00058378,0.00007931,0.000 20229,-0.00018483,-0.00030583,-0.00018328,0.00019783,0.00150751,0.0831 4444,-0.08463321,-0.00833548,0.01670323,-0.00808706,0.01043707,-0.0987 8843,0.08462570||-0.00000613,0.00000973,-0.00000821,0.00001099,0.00000 231,0.00000612,-0.00002409,0.00000905,-0.00002927,-0.00005424,-0.00004 377,0.00000828,0.00001406,0.00000529,0.00001491,-0.00000493,-0.0000153 1,0.00000091,-0.00000002,0.00000022,0.00000017,-0.00000107,0.00000064, 0.00000199,-0.00000018,-0.00000011,0.00000049,0.00000058,-0.00000025,- 0.00000013,-0.00000610,-0.00005895,0.00001843,-0.00001949,0.00006001,0 .00001513,-0.00000044,0.00000060,0.00000156,0.00003369,0.00001318,-0.0 0000659,0.00000064,0.00000163,-0.00000641,-0.00000554,-0.00000282,0.00 000221,0.00008845,0.00000954,-0.00002779,-0.00000748,-0.00000074,0.000 01205,-0.00001871,0.00000974,-0.00000388|||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE 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 Sun Jan 28 16:47:27 2018.