Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7508. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3 .chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00104 0.32971 -0.58754 C 2.09208 1.22205 -0.12323 C 0.86322 0.79167 0.52686 C 0.60254 -0.63556 0.63595 C 1.60847 -1.54775 0.09898 C 2.75027 -1.08964 -0.46942 H -0.01929 2.75776 0.60221 H 3.92921 0.64753 -1.05642 H 2.25856 2.29623 -0.21106 C -0.10291 1.71099 0.87368 C -0.60143 -1.1154 1.08998 H 1.41023 -2.61449 0.19262 H 3.50869 -1.7721 -0.85317 H -1.23355 -0.57243 1.78185 S -1.98784 -0.15502 -0.61752 O -3.25518 -0.64535 -0.18163 O -1.44483 1.19545 -0.50784 H -0.89028 1.51091 1.59259 H -0.83769 -2.17033 1.07599 Add virtual bond connecting atoms O17 and C10 Dist= 3.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3558 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4462 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4553 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4549 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.378 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4602 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3733 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.9938 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4597 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.116 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8429 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.041 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.632 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2237 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.14 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3515 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4743 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6609 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5022 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6426 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5644 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0569 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3682 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.805 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7147 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4803 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7908 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.1796 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.5472 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 97.3549 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.5673 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 85.5832 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2094 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.8858 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.7089 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.704 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 122.7985 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3278 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4411 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.789 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4422 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2375 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8261 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6501 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2863 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.8657 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.703 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.8731 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0358 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8752 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.133 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.6967 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.3114 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.2499 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 108.5396 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -162.0109 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3977 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -63.1081 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 26.3414 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6222 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4574 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.7156 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.4492 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.3879 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 173.5019 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8094 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 0.6992 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2162 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8498 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0647 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 57.9124 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) -178.6076 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) -65.3807 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 101.9835 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001038 0.329708 -0.587543 2 6 0 2.092079 1.222047 -0.123234 3 6 0 0.863217 0.791671 0.526856 4 6 0 0.602535 -0.635564 0.635950 5 6 0 1.608468 -1.547748 0.098979 6 6 0 2.750271 -1.089636 -0.469415 7 1 0 -0.019286 2.757763 0.602207 8 1 0 3.929209 0.647527 -1.056420 9 1 0 2.258560 2.296233 -0.211060 10 6 0 -0.102905 1.710994 0.873678 11 6 0 -0.601434 -1.115395 1.089978 12 1 0 1.410232 -2.614492 0.192619 13 1 0 3.508691 -1.772102 -0.853174 14 1 0 -1.233550 -0.572426 1.781850 15 16 0 -1.987840 -0.155019 -0.617523 16 8 0 -3.255180 -0.645350 -0.181631 17 8 0 -1.444827 1.195445 -0.507835 18 1 0 -0.890284 1.510910 1.592591 19 1 0 -0.837689 -2.170331 1.075986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355750 0.000000 3 C 2.454704 1.455315 0.000000 4 C 2.860332 2.499164 1.454942 0.000000 5 C 2.436269 2.820465 2.492260 1.460246 0.000000 6 C 1.446159 2.428361 2.844793 2.457800 1.355232 7 H 4.053802 2.709714 2.156388 3.449995 4.630361 8 H 1.087362 2.139148 3.453672 3.946796 3.397060 9 H 2.135470 1.090553 2.180644 3.472071 3.910874 10 C 3.698321 2.459849 1.377981 2.461807 3.761430 11 C 4.228499 3.767032 2.469658 1.373288 2.460218 12 H 3.436223 3.909439 3.465961 2.182905 1.089040 13 H 2.178503 3.391833 3.933948 3.457593 2.137236 14 H 4.935545 4.231937 2.798607 2.165244 3.443889 15 S 5.012461 4.334325 3.214709 2.917561 3.922563 16 O 6.344743 5.664253 4.419070 3.943412 4.954608 17 O 4.530074 3.557855 2.561384 2.975320 4.149210 18 H 4.614175 3.452823 2.174365 2.784066 4.222562 19 H 4.873741 4.640032 3.459491 2.150206 2.706628 6 7 8 9 10 6 C 0.000000 7 H 4.860175 0.000000 8 H 2.179955 4.774385 0.000000 9 H 3.431127 2.462315 2.494781 0.000000 10 C 4.217587 1.084626 4.595017 2.663771 0.000000 11 C 3.696795 3.946919 5.314287 4.638046 2.878158 12 H 2.135223 5.574263 4.306520 4.999784 4.632845 13 H 1.090060 5.923211 2.464295 4.304241 5.306374 14 H 4.605055 3.735794 6.016489 4.939203 2.705022 15 S 4.831681 3.721189 5.987335 4.919935 3.042805 16 O 6.028735 4.760944 7.352022 6.249408 4.074662 17 O 4.777229 2.388556 5.429680 3.874905 1.993771 18 H 4.926292 1.814977 5.566884 3.712830 1.084820 19 H 4.053347 5.018004 5.933869 5.585109 3.955442 11 12 13 14 15 11 C 0.000000 12 H 2.664460 0.000000 13 H 4.593499 2.491352 0.000000 14 H 1.083085 3.699361 5.556206 0.000000 15 S 2.400001 4.272263 5.734313 2.549544 0.000000 16 O 2.979983 5.077761 6.889883 2.819142 1.427087 17 O 2.933309 4.812236 5.784716 2.900459 1.459674 18 H 2.689523 4.926585 6.009236 2.119891 2.977340 19 H 1.081158 2.455762 4.771925 1.791159 2.872682 16 17 18 19 16 O 0.000000 17 O 2.602367 0.000000 18 H 3.659242 2.195182 0.000000 19 H 3.122728 3.769026 3.717685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001038 0.329708 -0.587543 2 6 0 2.092079 1.222047 -0.123234 3 6 0 0.863217 0.791671 0.526856 4 6 0 0.602535 -0.635564 0.635950 5 6 0 1.608468 -1.547748 0.098979 6 6 0 2.750271 -1.089636 -0.469415 7 1 0 -0.019286 2.757763 0.602207 8 1 0 3.929209 0.647526 -1.056420 9 1 0 2.258560 2.296233 -0.211060 10 6 0 -0.102905 1.710994 0.873678 11 6 0 -0.601434 -1.115395 1.089978 12 1 0 1.410232 -2.614492 0.192619 13 1 0 3.508691 -1.772103 -0.853174 14 1 0 -1.233550 -0.572426 1.781850 15 16 0 -1.987840 -0.155019 -0.617523 16 8 0 -3.255180 -0.645350 -0.181631 17 8 0 -1.444827 1.195445 -0.507835 18 1 0 -0.890284 1.510910 1.592591 19 1 0 -0.837689 -2.170331 1.075986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195206 0.6905352 0.5923642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5031537327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.357753166702E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=5.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.54D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=9.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.52D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.20D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.69D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.53D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.06D-09 Max=5.26D-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 -- -1.17024 -1.10101 -1.08235 -1.01637 -0.98999 Alpha occ. eigenvalues -- -0.90376 -0.84760 -0.77484 -0.75109 -0.71704 Alpha occ. eigenvalues -- -0.63534 -0.61208 -0.59159 -0.56637 -0.54724 Alpha occ. eigenvalues -- -0.54126 -0.52922 -0.51805 -0.51255 -0.49644 Alpha occ. eigenvalues -- -0.48070 -0.45687 -0.44796 -0.43500 -0.42981 Alpha occ. eigenvalues -- -0.39902 -0.37725 -0.34526 -0.30994 Alpha virt. eigenvalues -- -0.03499 -0.01791 0.02031 0.03121 0.04168 Alpha virt. eigenvalues -- 0.08905 0.09977 0.14124 0.14252 0.15960 Alpha virt. eigenvalues -- 0.16815 0.18088 0.18646 0.19131 0.20437 Alpha virt. eigenvalues -- 0.20628 0.20921 0.21163 0.21449 0.22166 Alpha virt. eigenvalues -- 0.22354 0.22494 0.23748 0.27362 0.28325 Alpha virt. eigenvalues -- 0.28881 0.29478 0.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.063171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165394 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.791717 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.054608 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.853414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.063123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.549698 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840015 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859699 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823960 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808755 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624972 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627767 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855990 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824877 Mulliken charges: 1 1 C -0.226921 2 C -0.063171 3 C -0.165394 4 C 0.208283 5 C -0.261329 6 C -0.054608 7 H 0.146586 8 H 0.153985 9 H 0.141424 10 C -0.063123 11 C -0.549698 12 H 0.159985 13 H 0.140301 14 H 0.176040 15 S 1.191245 16 O -0.624972 17 O -0.627767 18 H 0.144010 19 H 0.175123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072936 2 C 0.078253 3 C -0.165394 4 C 0.208283 5 C -0.101343 6 C 0.085692 10 C 0.227473 11 C -0.198535 15 S 1.191245 16 O -0.624972 17 O -0.627767 APT charges: 1 1 C -0.226921 2 C -0.063171 3 C -0.165394 4 C 0.208283 5 C -0.261329 6 C -0.054608 7 H 0.146586 8 H 0.153985 9 H 0.141424 10 C -0.063123 11 C -0.549698 12 H 0.159985 13 H 0.140301 14 H 0.176040 15 S 1.191245 16 O -0.624972 17 O -0.627767 18 H 0.144010 19 H 0.175123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072936 2 C 0.078253 3 C -0.165394 4 C 0.208283 5 C -0.101343 6 C 0.085692 10 C 0.227473 11 C -0.198535 15 S 1.191245 16 O -0.624972 17 O -0.627767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4735 Y= 0.7315 Z= -0.5333 Tot= 2.6339 N-N= 3.375031537327D+02 E-N=-6.035281323410D+02 KE=-3.431282442460D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.709 15.575 107.010 -16.871 -1.745 38.918 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 0.000007017 -0.000014317 -0.000002037 2 6 -0.000001299 0.000014820 0.000017778 3 6 -0.000016902 0.000031591 -0.000002194 4 6 -0.000009481 0.000002730 0.000001433 5 6 -0.000027816 -0.000014537 0.000019762 6 6 0.000013198 0.000009126 -0.000008342 7 1 0.000015006 -0.000007249 0.000010794 8 1 0.000011198 0.000003062 -0.000004351 9 1 -0.000008889 -0.000000943 -0.000005776 10 6 -0.000978503 -0.000388110 -0.001022389 11 6 -0.002983046 0.002063836 -0.003696793 12 1 -0.000003316 0.000008821 0.000002680 13 1 0.000005415 -0.000003853 -0.000004150 14 1 0.000002875 0.000011060 0.000007311 15 16 0.002940371 -0.002086802 0.003698365 16 8 0.000031255 0.000002352 -0.000009393 17 8 0.000993586 0.000377581 0.001002289 18 1 0.000006454 -0.000012787 0.000001197 19 1 0.000002879 0.000003619 -0.000006185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698365 RMS 0.001006964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014163219 RMS 0.002848281 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09097 0.00721 0.00862 0.00923 0.01123 Eigenvalues --- 0.01630 0.01983 0.02268 0.02293 0.02445 Eigenvalues --- 0.02558 0.02800 0.03045 0.03270 0.04388 Eigenvalues --- 0.04973 0.06433 0.07062 0.07874 0.08474 Eigenvalues --- 0.10266 0.10715 0.10940 0.10986 0.11187 Eigenvalues --- 0.11216 0.14206 0.14855 0.15042 0.16489 Eigenvalues --- 0.20052 0.23508 0.25786 0.26252 0.26370 Eigenvalues --- 0.26642 0.27393 0.27499 0.27966 0.28063 Eigenvalues --- 0.29268 0.40591 0.41602 0.42390 0.45511 Eigenvalues --- 0.49579 0.61649 0.63676 0.66782 0.70710 Eigenvalues --- 0.85306 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.70690 -0.30147 -0.25362 0.22203 0.18072 A28 R9 R7 D21 R6 1 -0.16322 0.16289 0.14528 0.14055 -0.13974 RFO step: Lambda0=1.342051863D-03 Lambda=-1.69305742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950702 RMS(Int)= 0.00045248 Iteration 2 RMS(Cart)= 0.00064153 RMS(Int)= 0.00020445 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56200 0.00029 0.00000 -0.00310 -0.00310 2.55890 R2 2.73284 0.00065 0.00000 0.00349 0.00349 2.73633 R3 2.05482 0.00001 0.00000 0.00061 0.00061 2.05542 R4 2.75015 -0.00037 0.00000 0.00677 0.00677 2.75692 R5 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R6 2.74944 -0.00242 0.00000 0.00818 0.00818 2.75762 R7 2.60401 -0.00259 0.00000 -0.01458 -0.01458 2.58943 R8 2.75947 -0.00025 0.00000 0.00162 0.00162 2.76108 R9 2.59514 0.00066 0.00000 -0.00221 -0.00221 2.59293 R10 2.56102 0.00041 0.00000 -0.00186 -0.00186 2.55915 R11 2.05799 -0.00001 0.00000 0.00043 0.00043 2.05842 R12 2.05992 0.00001 0.00000 0.00020 0.00020 2.06011 R13 2.04965 -0.00001 0.00000 -0.00200 -0.00200 2.04765 R14 3.76768 -0.00548 0.00000 0.15386 0.15386 3.92154 R15 2.05001 0.00000 0.00000 -0.00213 -0.00213 2.04788 R16 2.04673 0.00001 0.00000 0.00394 0.00394 2.05067 R17 2.04309 0.00000 0.00000 0.00268 0.00268 2.04577 R18 2.69680 -0.00003 0.00000 0.00192 0.00192 2.69872 R19 2.75838 0.00055 0.00000 -0.01134 -0.01134 2.74704 A1 2.09642 0.00000 0.00000 0.00113 0.00113 2.09755 A2 2.12656 0.00000 0.00000 0.00066 0.00066 2.12722 A3 2.06020 0.00000 0.00000 -0.00179 -0.00179 2.05842 A4 2.12288 -0.00103 0.00000 0.00108 0.00108 2.12396 A5 2.11575 0.00052 0.00000 0.00153 0.00153 2.11728 A6 2.04448 0.00051 0.00000 -0.00259 -0.00260 2.04188 A7 2.06562 0.00123 0.00000 -0.00353 -0.00353 2.06210 A8 2.10267 0.00548 0.00000 -0.00025 -0.00026 2.10241 A9 2.10593 -0.00689 0.00000 0.00454 0.00453 2.11046 A10 2.05080 0.00039 0.00000 0.00021 0.00021 2.05101 A11 2.12306 -0.00320 0.00000 -0.00035 -0.00035 2.12271 A12 2.10279 0.00263 0.00000 -0.00017 -0.00017 2.10262 A13 2.12170 -0.00073 0.00000 0.00090 0.00090 2.12260 A14 2.04303 0.00035 0.00000 -0.00103 -0.00103 2.04199 A15 2.11827 0.00039 0.00000 0.00015 0.00015 2.11842 A16 2.10844 0.00011 0.00000 0.00027 0.00027 2.10871 A17 2.05451 -0.00006 0.00000 -0.00118 -0.00118 2.05333 A18 2.12023 -0.00005 0.00000 0.00091 0.00092 2.12115 A19 2.12565 0.00151 0.00000 0.00589 0.00547 2.13112 A20 1.69610 -0.01100 0.00000 -0.02616 -0.02593 1.67017 A21 2.15631 -0.00059 0.00000 0.00902 0.00776 2.16406 A22 1.69916 0.00855 0.00000 0.02444 0.02450 1.72366 A23 1.98212 -0.00027 0.00000 -0.00264 -0.00296 1.97916 A24 1.49371 0.00020 0.00000 -0.05614 -0.05596 1.43775 A25 2.15041 -0.00001 0.00000 -0.00397 -0.00404 2.14637 A26 2.12731 0.00000 0.00000 -0.00099 -0.00106 2.12625 A27 1.94969 0.00001 0.00000 -0.00171 -0.00178 1.94791 A28 2.24631 0.00002 0.00000 0.00001 0.00001 2.24632 A29 2.14324 -0.01416 0.00000 -0.01415 -0.01415 2.12909 D1 0.02317 0.00059 0.00000 -0.00208 -0.00207 0.02110 D2 -3.13184 0.00008 0.00000 -0.00089 -0.00088 -3.13272 D3 -3.12046 0.00047 0.00000 -0.00208 -0.00208 -3.12254 D4 0.00772 -0.00004 0.00000 -0.00089 -0.00089 0.00682 D5 0.00415 0.00043 0.00000 0.00090 0.00090 0.00505 D6 -3.13856 -0.00021 0.00000 0.00102 0.00102 -3.13753 D7 -3.13549 0.00054 0.00000 0.00091 0.00091 -3.13458 D8 0.00500 -0.00010 0.00000 0.00103 0.00103 0.00603 D9 -0.03256 -0.00146 0.00000 0.00159 0.00159 -0.03098 D10 -3.03169 0.00052 0.00000 -0.00477 -0.00476 -3.03645 D11 3.12193 -0.00097 0.00000 0.00042 0.00042 3.12234 D12 0.12280 0.00100 0.00000 -0.00594 -0.00593 0.11687 D13 0.01528 0.00129 0.00000 0.00012 0.00012 0.01540 D14 -3.00429 0.00277 0.00000 0.00297 0.00297 -3.00132 D15 3.01413 0.00036 0.00000 0.00609 0.00609 3.02022 D16 -0.00544 0.00185 0.00000 0.00894 0.00894 0.00350 D17 0.09163 0.00290 0.00000 0.01673 0.01679 0.10842 D18 1.89437 0.00632 0.00000 0.03045 0.03051 1.92488 D19 -2.82762 -0.00078 0.00000 -0.05347 -0.05357 -2.88120 D20 -2.90419 0.00423 0.00000 0.01089 0.01094 -2.89325 D21 -1.10144 0.00765 0.00000 0.02461 0.02466 -1.07678 D22 0.45974 0.00054 0.00000 -0.05931 -0.05942 0.40032 D23 0.01086 -0.00031 0.00000 -0.00133 -0.00133 0.00953 D24 3.13212 0.00018 0.00000 -0.00060 -0.00060 3.13153 D25 3.03191 -0.00220 0.00000 -0.00416 -0.00416 3.02775 D26 -0.13001 -0.00171 0.00000 -0.00342 -0.00342 -0.13344 D27 -0.49546 -0.00085 0.00000 -0.00477 -0.00476 -0.50022 D28 3.02818 -0.00085 0.00000 0.01759 0.01758 3.04576 D29 2.77175 0.00085 0.00000 -0.00187 -0.00186 2.76989 D30 0.01220 0.00085 0.00000 0.02050 0.02049 0.03269 D31 -0.02123 -0.00056 0.00000 0.00083 0.00083 -0.02040 D32 3.12152 0.00011 0.00000 0.00071 0.00071 3.12223 D33 3.14157 -0.00106 0.00000 0.00007 0.00007 -3.14154 D34 0.00113 -0.00040 0.00000 -0.00005 -0.00005 0.00108 D35 1.01076 -0.00080 0.00000 -0.01416 -0.01334 0.99742 D36 -3.11729 0.00017 0.00000 -0.00851 -0.00840 -3.12569 D37 -1.14111 -0.00032 0.00000 -0.01790 -0.01884 -1.15994 D38 1.77995 -0.00001 0.00000 0.03111 0.03111 1.81106 Item Value Threshold Converged? Maximum Force 0.014163 0.000450 NO RMS Force 0.002848 0.000300 NO Maximum Displacement 0.133267 0.001800 NO RMS Displacement 0.029792 0.001200 NO Predicted change in Energy=-1.871894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005009 0.330016 -0.583715 2 6 0 2.107759 1.227874 -0.112117 3 6 0 0.870329 0.806883 0.535897 4 6 0 0.595863 -0.623070 0.632716 5 6 0 1.594356 -1.540402 0.088351 6 6 0 2.739601 -1.089412 -0.476454 7 1 0 0.010458 2.777356 0.624338 8 1 0 3.936547 0.640339 -1.051681 9 1 0 2.285078 2.301137 -0.190655 10 6 0 -0.075952 1.731257 0.893277 11 6 0 -0.613040 -1.095049 1.078254 12 1 0 1.385470 -2.606039 0.173749 13 1 0 3.491803 -1.775555 -0.866147 14 1 0 -1.238916 -0.549529 1.777025 15 16 0 -1.979130 -0.206884 -0.602438 16 8 0 -3.242149 -0.715872 -0.172102 17 8 0 -1.474268 1.154233 -0.527346 18 1 0 -0.895456 1.527824 1.572554 19 1 0 -0.852058 -2.150872 1.069353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354109 0.000000 3 C 2.457192 1.458900 0.000000 4 C 2.862177 2.503318 1.459270 0.000000 5 C 2.437227 2.822610 2.496850 1.461103 0.000000 6 C 1.448006 2.429358 2.848678 2.458321 1.354246 7 H 4.051690 2.709599 2.151735 3.450458 4.630232 8 H 1.087684 2.138327 3.456853 3.948868 3.397228 9 H 2.134974 1.090643 2.182244 3.475970 3.913102 10 C 3.692871 2.456176 1.370268 2.462129 3.760530 11 C 4.228856 3.770372 2.472221 1.372121 2.459847 12 H 3.437597 3.911817 3.470526 2.183185 1.089269 13 H 2.179487 3.391862 3.937873 3.458509 2.136977 14 H 4.935341 4.234177 2.798065 2.163624 3.443963 15 S 5.013008 4.359083 3.231554 2.886071 3.876244 16 O 6.347463 5.692386 4.442129 3.922586 4.913193 17 O 4.554825 3.606765 2.597743 2.964791 4.129963 18 H 4.614960 3.456499 2.170808 2.780947 4.220904 19 H 4.874874 4.644601 3.464030 2.149723 2.705546 6 7 8 9 10 6 C 0.000000 7 H 4.859203 0.000000 8 H 2.180735 4.773892 0.000000 9 H 3.432797 2.462700 2.495388 0.000000 10 C 4.214222 1.083567 4.590545 2.659724 0.000000 11 C 3.695585 3.948456 5.314785 4.641476 2.882826 12 H 2.134617 5.574462 4.306813 5.002245 4.633099 13 H 1.090166 5.922018 2.463486 4.304868 5.303034 14 H 4.604154 3.736012 6.016874 4.941315 2.708410 15 S 4.802202 3.790663 5.992899 4.964192 3.100910 16 O 6.001124 4.839050 7.358440 6.297057 4.141048 17 O 4.774224 2.483005 5.460396 3.944798 2.075190 18 H 4.925646 1.811387 5.569783 3.717891 1.083692 19 H 4.051694 5.022888 5.934676 5.590137 3.962861 11 12 13 14 15 11 C 0.000000 12 H 2.663693 0.000000 13 H 4.592769 2.491531 0.000000 14 H 1.085169 3.699612 5.556006 0.000000 15 S 2.340890 4.204633 5.697489 2.515386 0.000000 16 O 2.935878 5.010708 6.852061 2.799947 1.428102 17 O 2.894639 4.775905 5.775838 2.875468 1.453672 18 H 2.683943 4.924235 6.008961 2.115460 2.985657 19 H 1.082576 2.452716 4.770341 1.792975 2.800762 16 17 18 19 16 O 0.000000 17 O 2.597863 0.000000 18 H 3.685778 2.210016 0.000000 19 H 3.051716 3.722944 3.713206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010888 0.271154 -0.589598 2 6 0 2.130668 1.197027 -0.140620 3 6 0 0.884674 0.815386 0.515307 4 6 0 0.582540 -0.606324 0.645396 5 6 0 1.563683 -1.555332 0.124280 6 6 0 2.718002 -1.139965 -0.449305 7 1 0 0.062937 2.803615 0.556011 8 1 0 3.948724 0.552326 -1.063372 9 1 0 2.328766 2.264519 -0.244169 10 6 0 -0.043938 1.766014 0.849403 11 6 0 -0.635710 -1.044256 1.100149 12 1 0 1.334164 -2.614430 0.234461 13 1 0 3.457208 -1.849491 -0.821606 14 1 0 -1.251646 -0.470433 1.784942 15 16 0 -1.982670 -0.169809 -0.603027 16 8 0 -3.255724 -0.644048 -0.162680 17 8 0 -1.451687 1.182710 -0.559290 18 1 0 -0.867913 1.594507 1.532074 19 1 0 -0.895069 -2.095189 1.115781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157979 0.6915693 0.5924649 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4276652512 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014407 -0.000053 0.005924 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372294154749E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084690 -0.000234793 -0.000041896 2 6 -0.000224131 0.000026545 0.000206338 3 6 0.000780036 -0.000751101 -0.000407064 4 6 0.000624958 0.000225874 -0.000054725 5 6 -0.000191053 0.000048279 0.000148108 6 6 0.000124745 0.000179685 -0.000063417 7 1 0.000146520 0.000217491 0.000224442 8 1 -0.000008283 0.000000931 -0.000005636 9 1 0.000000137 -0.000002863 -0.000005259 10 6 -0.000977465 0.000155434 -0.000452672 11 6 -0.000522075 0.000021913 -0.000144239 12 1 0.000004787 0.000002293 -0.000000277 13 1 -0.000003073 -0.000001397 -0.000000727 14 1 0.000110056 -0.000030634 0.000243099 15 16 -0.000158911 -0.000696497 -0.000242638 16 8 -0.000110168 -0.000011283 0.000027200 17 8 0.000318441 0.000932774 0.000311549 18 1 -0.000087623 0.000021208 0.000113578 19 1 0.000088412 -0.000103858 0.000144236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977465 RMS 0.000308765 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 0.001013080 RMS 0.000200943 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.09039 0.00719 0.00857 0.00921 0.01123 Eigenvalues --- 0.01643 0.01948 0.02274 0.02289 0.02487 Eigenvalues --- 0.02596 0.02784 0.03047 0.03258 0.04388 Eigenvalues --- 0.04971 0.06431 0.07066 0.07870 0.08477 Eigenvalues --- 0.10267 0.10719 0.10944 0.11034 0.11198 Eigenvalues --- 0.11221 0.14205 0.14855 0.15041 0.16489 Eigenvalues --- 0.20065 0.23501 0.25784 0.26252 0.26369 Eigenvalues --- 0.26640 0.27393 0.27498 0.27967 0.28063 Eigenvalues --- 0.29251 0.40590 0.41608 0.42388 0.45511 Eigenvalues --- 0.49614 0.61682 0.63676 0.66803 0.70715 Eigenvalues --- 0.85628 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.70427 -0.30355 -0.25375 0.21890 0.18258 A28 R9 D21 R7 R6 1 -0.16331 0.16226 0.14550 0.14186 -0.13875 RFO step: Lambda0=2.113789242D-06 Lambda=-1.44391947D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395369 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 0.00013 0.00000 0.00020 0.00020 2.55909 R2 2.73633 -0.00017 0.00000 -0.00008 -0.00008 2.73625 R3 2.05542 0.00000 0.00000 -0.00004 -0.00004 2.05538 R4 2.75692 -0.00017 0.00000 -0.00051 -0.00051 2.75641 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75762 -0.00019 0.00000 -0.00001 -0.00001 2.75761 R7 2.58943 0.00101 0.00000 0.00081 0.00081 2.59024 R8 2.76108 -0.00014 0.00000 -0.00008 -0.00008 2.76100 R9 2.59293 0.00040 0.00000 -0.00036 -0.00036 2.59257 R10 2.55915 0.00010 0.00000 0.00008 0.00008 2.55923 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04765 0.00017 0.00000 0.00039 0.00039 2.04804 R14 3.92154 -0.00016 0.00000 0.00034 0.00034 3.92188 R15 2.04788 0.00013 0.00000 0.00052 0.00052 2.04841 R16 2.05067 0.00008 0.00000 -0.00017 -0.00017 2.05050 R17 2.04577 0.00008 0.00000 0.00004 0.00004 2.04582 R18 2.69872 0.00011 0.00000 -0.00039 -0.00039 2.69833 R19 2.74704 0.00077 0.00000 0.00086 0.00086 2.74790 A1 2.09755 -0.00004 0.00000 0.00002 0.00002 2.09756 A2 2.12722 0.00002 0.00000 -0.00006 -0.00006 2.12716 A3 2.05842 0.00002 0.00000 0.00005 0.00005 2.05846 A4 2.12396 0.00002 0.00000 -0.00018 -0.00018 2.12378 A5 2.11728 -0.00001 0.00000 -0.00002 -0.00002 2.11726 A6 2.04188 -0.00001 0.00000 0.00021 0.00021 2.04209 A7 2.06210 0.00002 0.00000 0.00030 0.00030 2.06239 A8 2.10241 -0.00010 0.00000 0.00060 0.00060 2.10301 A9 2.11046 0.00010 0.00000 -0.00048 -0.00049 2.10998 A10 2.05101 0.00003 0.00000 -0.00005 -0.00005 2.05096 A11 2.12271 0.00000 0.00000 -0.00033 -0.00034 2.12238 A12 2.10262 -0.00002 0.00000 0.00055 0.00055 2.10317 A13 2.12260 0.00001 0.00000 -0.00015 -0.00015 2.12244 A14 2.04199 0.00000 0.00000 0.00012 0.00012 2.04212 A15 2.11842 -0.00001 0.00000 0.00003 0.00003 2.11845 A16 2.10871 -0.00003 0.00000 0.00009 0.00009 2.10880 A17 2.05333 0.00002 0.00000 0.00000 0.00000 2.05332 A18 2.12115 0.00001 0.00000 -0.00009 -0.00009 2.12106 A19 2.13112 -0.00002 0.00000 0.00040 0.00039 2.13152 A20 1.67017 0.00058 0.00000 0.00304 0.00304 1.67321 A21 2.16406 0.00000 0.00000 0.00009 0.00009 2.16415 A22 1.72366 -0.00027 0.00000 0.00399 0.00399 1.72765 A23 1.97916 -0.00003 0.00000 -0.00113 -0.00113 1.97803 A24 1.43775 -0.00002 0.00000 -0.00288 -0.00288 1.43488 A25 2.14637 -0.00009 0.00000 0.00014 0.00014 2.14651 A26 2.12625 -0.00006 0.00000 -0.00003 -0.00003 2.12623 A27 1.94791 0.00003 0.00000 0.00002 0.00002 1.94793 A28 2.24632 -0.00007 0.00000 0.00026 0.00026 2.24658 A29 2.12909 0.00043 0.00000 -0.00119 -0.00119 2.12789 D1 0.02110 -0.00004 0.00000 -0.00065 -0.00065 0.02045 D2 -3.13272 0.00000 0.00000 -0.00004 -0.00004 -3.13276 D3 -3.12254 -0.00004 0.00000 -0.00064 -0.00064 -3.12318 D4 0.00682 0.00000 0.00000 -0.00004 -0.00004 0.00679 D5 0.00505 -0.00003 0.00000 -0.00016 -0.00016 0.00489 D6 -3.13753 0.00001 0.00000 -0.00001 -0.00001 -3.13754 D7 -3.13458 -0.00003 0.00000 -0.00016 -0.00016 -3.13474 D8 0.00603 0.00001 0.00000 -0.00001 -0.00001 0.00602 D9 -0.03098 0.00010 0.00000 0.00131 0.00131 -0.02967 D10 -3.03645 -0.00002 0.00000 -0.00211 -0.00211 -3.03856 D11 3.12234 0.00006 0.00000 0.00073 0.00073 3.12307 D12 0.11687 -0.00006 0.00000 -0.00269 -0.00269 0.11417 D13 0.01540 -0.00009 0.00000 -0.00116 -0.00116 0.01424 D14 -3.00132 -0.00021 0.00000 -0.00268 -0.00268 -3.00399 D15 3.02022 0.00001 0.00000 0.00236 0.00236 3.02258 D16 0.00350 -0.00010 0.00000 0.00085 0.00085 0.00435 D17 0.10842 -0.00032 0.00000 -0.00709 -0.00709 0.10134 D18 1.92488 -0.00026 0.00000 -0.00011 -0.00011 1.92477 D19 -2.88120 0.00010 0.00000 -0.00155 -0.00155 -2.88275 D20 -2.89325 -0.00044 0.00000 -0.01067 -0.01067 -2.90391 D21 -1.07678 -0.00038 0.00000 -0.00369 -0.00369 -1.08048 D22 0.40032 -0.00002 0.00000 -0.00513 -0.00513 0.39519 D23 0.00953 0.00003 0.00000 0.00042 0.00042 0.00995 D24 3.13153 -0.00001 0.00000 0.00048 0.00048 3.13201 D25 3.02775 0.00014 0.00000 0.00186 0.00186 3.02961 D26 -0.13344 0.00011 0.00000 0.00192 0.00192 -0.13152 D27 -0.50022 -0.00016 0.00000 0.00311 0.00311 -0.49711 D28 3.04576 0.00022 0.00000 0.00268 0.00268 3.04844 D29 2.76989 -0.00028 0.00000 0.00160 0.00160 2.77149 D30 0.03269 0.00010 0.00000 0.00116 0.00116 0.03386 D31 -0.02040 0.00004 0.00000 0.00026 0.00026 -0.02014 D32 3.12223 0.00000 0.00000 0.00010 0.00010 3.12233 D33 -3.14154 0.00007 0.00000 0.00020 0.00020 -3.14134 D34 0.00108 0.00003 0.00000 0.00004 0.00004 0.00112 D35 0.99742 -0.00010 0.00000 -0.00586 -0.00587 0.99155 D36 -3.12569 -0.00003 0.00000 -0.00379 -0.00378 -3.12947 D37 -1.15994 -0.00004 0.00000 -0.00558 -0.00558 -1.16552 D38 1.81106 0.00003 0.00000 0.00656 0.00656 1.81762 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.017199 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-6.162712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004748 0.329496 -0.584932 2 6 0 2.107050 1.227360 -0.113900 3 6 0 0.869890 0.806110 0.533856 4 6 0 0.596477 -0.623891 0.632806 5 6 0 1.595331 -1.541199 0.089176 6 6 0 2.740137 -1.089939 -0.476404 7 1 0 0.012507 2.778079 0.631820 8 1 0 3.935997 0.639963 -1.053328 9 1 0 2.283827 2.300633 -0.193378 10 6 0 -0.076582 1.730108 0.893330 11 6 0 -0.611221 -1.095601 1.081303 12 1 0 1.387184 -2.606871 0.175663 13 1 0 3.492632 -1.776003 -0.865660 14 1 0 -1.237192 -0.548285 1.778444 15 16 0 -1.980960 -0.202529 -0.607042 16 8 0 -3.243242 -0.716526 -0.181203 17 8 0 -1.479460 1.159963 -0.525832 18 1 0 -0.896810 1.525118 1.571707 19 1 0 -0.849007 -2.151751 1.076434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354213 0.000000 3 C 2.456922 1.458631 0.000000 4 C 2.862097 2.503304 1.459263 0.000000 5 C 2.437289 2.822768 2.496771 1.461060 0.000000 6 C 1.447962 2.429421 2.848411 2.458215 1.354288 7 H 4.053339 2.710708 2.152526 3.451728 4.632058 8 H 1.087663 2.138366 3.456555 3.948768 3.397279 9 H 2.135047 1.090634 2.182129 3.475999 3.913252 10 C 3.693450 2.456729 1.370695 2.462152 3.760772 11 C 4.228767 3.770100 2.471819 1.371931 2.460030 12 H 3.437625 3.911954 3.470494 2.183210 1.089247 13 H 2.179441 3.391927 3.937603 3.458391 2.136959 14 H 4.934583 4.232947 2.796995 2.163457 3.444226 15 S 5.014063 4.358854 3.232081 2.891013 3.881574 16 O 6.347797 5.692877 4.443825 3.926147 4.915788 17 O 4.560843 3.610718 2.601460 2.972220 4.138702 18 H 4.615491 3.457327 2.171483 2.780231 4.220304 19 H 4.875259 4.644735 3.463804 2.149555 2.705964 6 7 8 9 10 6 C 0.000000 7 H 4.861038 0.000000 8 H 2.180708 4.775463 0.000000 9 H 3.432827 2.463291 2.495397 0.000000 10 C 4.214587 1.083775 4.591154 2.660445 0.000000 11 C 3.695684 3.949236 5.314699 4.641177 2.881979 12 H 2.134655 5.576334 4.306831 5.002375 4.633254 13 H 1.090161 5.923966 2.463470 4.304896 5.303409 14 H 4.604006 3.733791 6.016042 4.939838 2.705830 15 S 4.805551 3.793774 5.993276 4.962394 3.100461 16 O 6.002283 4.844912 7.358134 6.296974 4.143473 17 O 4.782207 2.486850 5.465879 3.946388 2.075367 18 H 4.925512 1.811120 5.570488 3.719328 1.083969 19 H 4.052247 5.024253 5.935135 5.590242 3.962196 11 12 13 14 15 11 C 0.000000 12 H 2.664159 0.000000 13 H 4.592953 2.491506 0.000000 14 H 1.085080 3.700545 5.556061 0.000000 15 S 2.350377 4.211636 5.701132 2.522554 0.000000 16 O 2.943663 5.014140 6.852953 2.809405 1.427895 17 O 2.902462 4.785267 5.784209 2.878627 1.454126 18 H 2.681459 4.923301 6.008773 2.111303 2.984476 19 H 1.082599 2.453380 4.771032 1.792933 2.813339 16 17 18 19 16 O 0.000000 17 O 2.598250 0.000000 18 H 3.688279 2.207371 0.000000 19 H 3.061680 3.732583 3.710384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010289 0.274254 -0.592467 2 6 0 2.128930 1.198568 -0.142196 3 6 0 0.884435 0.814430 0.514519 4 6 0 0.585336 -0.607810 0.645743 5 6 0 1.567479 -1.555024 0.123366 6 6 0 2.720181 -1.137366 -0.451904 7 1 0 0.062690 2.803223 0.567502 8 1 0 3.946942 0.557222 -1.067462 9 1 0 2.324990 2.266410 -0.245906 10 6 0 -0.045228 1.763217 0.852652 11 6 0 -0.630625 -1.047429 1.104403 12 1 0 1.340192 -2.614544 0.233900 13 1 0 3.460178 -1.845502 -0.825267 14 1 0 -1.246595 -0.473286 1.788757 15 16 0 -1.984189 -0.168330 -0.604199 16 8 0 -3.255486 -0.649750 -0.167252 17 8 0 -1.458241 1.186407 -0.553703 18 1 0 -0.868964 1.588441 1.535222 19 1 0 -0.887382 -2.098969 1.123378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120372 0.6907683 0.5919451 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3208928643 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000785 -0.000254 -0.000503 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372747959983E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000631 -0.000006065 -0.000001113 2 6 -0.000005517 -0.000007995 0.000005043 3 6 0.000032764 0.000018881 0.000020248 4 6 -0.000047652 0.000008609 -0.000023568 5 6 -0.000001812 -0.000002860 -0.000002365 6 6 0.000002706 0.000003492 0.000000552 7 1 0.000037026 -0.000000838 -0.000008177 8 1 0.000000141 0.000000421 0.000000507 9 1 0.000000746 -0.000000468 0.000000111 10 6 -0.000094280 0.000000341 -0.000056122 11 6 -0.000033657 0.000045698 -0.000027645 12 1 -0.000000860 -0.000000025 -0.000000840 13 1 -0.000000546 0.000000022 0.000000016 14 1 -0.000008533 -0.000011372 -0.000038809 15 16 0.000083463 -0.000062352 0.000087296 16 8 0.000024826 0.000000943 0.000001721 17 8 0.000015186 -0.000021938 0.000071951 18 1 0.000020512 0.000001680 0.000009239 19 1 -0.000023884 0.000033826 -0.000038046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094280 RMS 0.000030425 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 0.000426760 RMS 0.000098398 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.08248 0.00344 0.00751 0.00903 0.01121 Eigenvalues --- 0.01636 0.01679 0.02200 0.02282 0.02396 Eigenvalues --- 0.02640 0.02765 0.03046 0.03251 0.04395 Eigenvalues --- 0.04972 0.06469 0.07065 0.07869 0.08491 Eigenvalues --- 0.10275 0.10725 0.10946 0.11126 0.11212 Eigenvalues --- 0.11349 0.14209 0.14855 0.15039 0.16489 Eigenvalues --- 0.20106 0.23560 0.25789 0.26253 0.26368 Eigenvalues --- 0.26637 0.27394 0.27498 0.27973 0.28063 Eigenvalues --- 0.29185 0.40591 0.41617 0.42411 0.45509 Eigenvalues --- 0.49669 0.61828 0.63676 0.66827 0.70733 Eigenvalues --- 0.86482 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 A28 1 -0.72105 -0.29597 -0.25233 0.22136 -0.16635 R9 D22 R7 R6 A22 1 0.16023 0.15169 0.14226 -0.13881 0.13805 RFO step: Lambda0=1.348364014D-06 Lambda=-2.71608574D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282941 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 0.00001 0.00000 -0.00007 -0.00007 2.55902 R2 2.73625 0.00002 0.00000 0.00006 0.00006 2.73631 R3 2.05538 0.00000 0.00000 0.00002 0.00002 2.05541 R4 2.75641 -0.00002 0.00000 0.00016 0.00016 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75761 -0.00008 0.00000 0.00020 0.00020 2.75780 R7 2.59024 -0.00009 0.00000 -0.00037 -0.00037 2.58987 R8 2.76100 -0.00001 0.00000 0.00003 0.00003 2.76104 R9 2.59257 0.00000 0.00000 -0.00008 -0.00008 2.59250 R10 2.55923 0.00001 0.00000 -0.00004 -0.00004 2.55919 R11 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R14 3.92188 -0.00017 0.00000 0.00540 0.00540 3.92727 R15 2.04841 -0.00001 0.00000 -0.00011 -0.00011 2.04830 R16 2.05050 -0.00003 0.00000 0.00004 0.00004 2.05054 R17 2.04582 -0.00003 0.00000 0.00000 0.00000 2.04582 R18 2.69833 -0.00002 0.00000 -0.00004 -0.00004 2.69829 R19 2.74790 0.00002 0.00000 -0.00032 -0.00032 2.74758 A1 2.09756 0.00000 0.00000 0.00004 0.00004 2.09761 A2 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A3 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12378 -0.00003 0.00000 0.00007 0.00007 2.12385 A5 2.11726 0.00002 0.00000 -0.00003 -0.00003 2.11723 A6 2.04209 0.00002 0.00000 -0.00004 -0.00004 2.04205 A7 2.06239 0.00004 0.00000 -0.00018 -0.00018 2.06221 A8 2.10301 0.00021 0.00000 0.00001 0.00001 2.10302 A9 2.10998 -0.00026 0.00000 0.00031 0.00031 2.11028 A10 2.05096 0.00001 0.00000 0.00009 0.00009 2.05105 A11 2.12238 -0.00010 0.00000 0.00002 0.00002 2.12240 A12 2.10317 0.00008 0.00000 -0.00010 -0.00010 2.10307 A13 2.12244 -0.00003 0.00000 0.00000 0.00000 2.12244 A14 2.04212 0.00001 0.00000 -0.00001 -0.00001 2.04211 A15 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A16 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10878 A17 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A18 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A19 2.13152 0.00004 0.00000 -0.00057 -0.00057 2.13095 A20 1.67321 -0.00039 0.00000 -0.00025 -0.00025 1.67296 A21 2.16415 -0.00004 0.00000 0.00064 0.00064 2.16479 A22 1.72765 0.00032 0.00000 0.00367 0.00367 1.73132 A23 1.97803 0.00001 0.00000 0.00001 0.00001 1.97805 A24 1.43488 0.00002 0.00000 -0.00388 -0.00388 1.43100 A25 2.14651 0.00002 0.00000 0.00010 0.00010 2.14662 A26 2.12623 0.00002 0.00000 0.00016 0.00016 2.12639 A27 1.94793 -0.00001 0.00000 -0.00006 -0.00006 1.94787 A28 2.24658 0.00001 0.00000 0.00053 0.00053 2.24711 A29 2.12789 -0.00043 0.00000 0.00041 0.00041 2.12830 D1 0.02045 0.00002 0.00000 0.00009 0.00009 0.02054 D2 -3.13276 0.00001 0.00000 0.00025 0.00025 -3.13251 D3 -3.12318 0.00002 0.00000 -0.00004 -0.00004 -3.12322 D4 0.00679 0.00000 0.00000 0.00012 0.00012 0.00691 D5 0.00489 0.00001 0.00000 0.00010 0.00010 0.00499 D6 -3.13754 -0.00001 0.00000 -0.00007 -0.00007 -3.13761 D7 -3.13474 0.00002 0.00000 0.00022 0.00022 -3.13452 D8 0.00602 0.00000 0.00000 0.00005 0.00005 0.00606 D9 -0.02967 -0.00005 0.00000 -0.00011 -0.00011 -0.02978 D10 -3.03856 0.00002 0.00000 -0.00122 -0.00122 -3.03979 D11 3.12307 -0.00003 0.00000 -0.00026 -0.00026 3.12281 D12 0.11417 0.00004 0.00000 -0.00138 -0.00138 0.11280 D13 0.01424 0.00004 0.00000 -0.00004 -0.00004 0.01420 D14 -3.00399 0.00010 0.00000 -0.00011 -0.00011 -3.00411 D15 3.02258 0.00000 0.00000 0.00106 0.00106 3.02364 D16 0.00435 0.00006 0.00000 0.00098 0.00098 0.00533 D17 0.10134 0.00009 0.00000 -0.00098 -0.00097 0.10036 D18 1.92477 0.00023 0.00000 0.00315 0.00315 1.92792 D19 -2.88275 -0.00002 0.00000 -0.00167 -0.00167 -2.88441 D20 -2.90391 0.00015 0.00000 -0.00208 -0.00208 -2.90600 D21 -1.08048 0.00028 0.00000 0.00204 0.00204 -1.07843 D22 0.39519 0.00004 0.00000 -0.00278 -0.00278 0.39241 D23 0.00995 -0.00001 0.00000 0.00022 0.00022 0.01017 D24 3.13201 0.00001 0.00000 0.00038 0.00038 3.13238 D25 3.02961 -0.00008 0.00000 0.00030 0.00030 3.02991 D26 -0.13152 -0.00006 0.00000 0.00046 0.00046 -0.13106 D27 -0.49711 0.00000 0.00000 0.00087 0.00087 -0.49624 D28 3.04844 -0.00007 0.00000 0.00025 0.00025 3.04869 D29 2.77149 0.00006 0.00000 0.00078 0.00078 2.77226 D30 0.03386 -0.00001 0.00000 0.00016 0.00016 0.03402 D31 -0.02014 -0.00002 0.00000 -0.00025 -0.00025 -0.02039 D32 3.12233 0.00000 0.00000 -0.00007 -0.00007 3.12225 D33 -3.14134 -0.00004 0.00000 -0.00042 -0.00042 3.14142 D34 0.00112 -0.00001 0.00000 -0.00024 -0.00024 0.00088 D35 0.99155 -0.00004 0.00000 -0.00689 -0.00689 0.98466 D36 -3.12947 -0.00003 0.00000 -0.00670 -0.00670 -3.13617 D37 -1.16552 -0.00004 0.00000 -0.00744 -0.00744 -1.17296 D38 1.81762 -0.00002 0.00000 0.00805 0.00805 1.82567 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.015906 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-6.840455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004706 0.329201 -0.585121 2 6 0 2.107550 1.227541 -0.114071 3 6 0 0.870103 0.807058 0.533824 4 6 0 0.595972 -0.622920 0.632637 5 6 0 1.594242 -1.540765 0.088793 6 6 0 2.739329 -1.090130 -0.476663 7 1 0 0.016132 2.779823 0.634503 8 1 0 3.936086 0.639163 -1.053617 9 1 0 2.284864 2.300720 -0.193735 10 6 0 -0.075026 1.731657 0.894545 11 6 0 -0.611826 -1.094102 1.081292 12 1 0 1.385319 -2.606324 0.174895 13 1 0 3.491426 -1.776576 -0.866020 14 1 0 -1.237846 -0.546308 1.778043 15 16 0 -1.979247 -0.205043 -0.606612 16 8 0 -3.240749 -0.724943 -0.185739 17 8 0 -1.483301 1.159122 -0.522486 18 1 0 -0.896239 1.527186 1.571795 19 1 0 -0.850189 -2.150125 1.076595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.457014 1.458715 0.000000 4 C 2.862074 2.503327 1.459366 0.000000 5 C 2.437281 2.822792 2.496938 1.461077 0.000000 6 C 1.447995 2.429448 2.848581 2.458212 1.354266 7 H 4.052728 2.709977 2.152024 3.451794 4.632031 8 H 1.087674 2.138336 3.456648 3.948755 3.397267 9 H 2.135004 1.090641 2.182182 3.476049 3.913283 10 C 3.693378 2.456639 1.370500 2.462289 3.760909 11 C 4.228715 3.770136 2.471891 1.371890 2.459939 12 H 3.437637 3.911987 3.470657 2.183229 1.089257 13 H 2.179472 3.391941 3.937775 3.458403 2.136957 14 H 4.934603 4.233002 2.796985 2.163496 3.444304 15 S 5.012551 4.358532 3.231677 2.888272 3.877830 16 O 6.346371 5.694000 4.445661 3.924357 4.911015 17 O 4.564526 3.614650 2.603507 2.972097 4.139362 18 H 4.615716 3.457554 2.171620 2.780588 4.220677 19 H 4.875303 4.644840 3.463948 2.149613 2.705978 6 7 8 9 10 6 C 0.000000 7 H 4.860764 0.000000 8 H 2.180724 4.774748 0.000000 9 H 3.432848 2.462248 2.495336 0.000000 10 C 4.214651 1.083782 4.591067 2.660313 0.000000 11 C 3.695603 3.949842 5.314655 4.641263 2.882350 12 H 2.134646 5.576424 4.306837 5.002414 4.633420 13 H 1.090164 5.923683 2.463476 4.304893 5.303477 14 H 4.604059 3.734072 6.016079 4.939935 2.705891 15 S 4.802627 3.798860 5.991967 4.963059 3.103279 16 O 5.998277 4.854221 7.356695 6.299769 4.150145 17 O 4.784541 2.492709 5.470120 3.950999 2.078223 18 H 4.925838 1.811087 5.570704 3.719525 1.083913 19 H 4.052263 5.024973 5.935180 5.590377 3.962607 11 12 13 14 15 11 C 0.000000 12 H 2.664012 0.000000 13 H 4.592872 2.491520 0.000000 14 H 1.085099 3.700641 5.556135 0.000000 15 S 2.347187 4.206805 5.697831 2.520460 0.000000 16 O 2.941578 5.007011 6.847693 2.810688 1.427872 17 O 2.899756 4.784757 5.786558 2.874225 1.453955 18 H 2.681909 4.923693 6.009110 2.111543 2.986467 19 H 1.082600 2.453299 4.771050 1.792912 2.809146 16 17 18 19 16 O 0.000000 17 O 2.598407 0.000000 18 H 3.695638 2.205930 0.000000 19 H 3.056044 3.729477 3.710790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010388 0.269660 -0.593649 2 6 0 2.130835 1.196552 -0.145263 3 6 0 0.885663 0.816225 0.512573 4 6 0 0.584030 -0.605306 0.646790 5 6 0 1.564284 -1.555450 0.126141 6 6 0 2.717714 -1.141160 -0.450052 7 1 0 0.069920 2.806984 0.564039 8 1 0 3.947461 0.549876 -1.069471 9 1 0 2.328794 2.263802 -0.251502 10 6 0 -0.041373 1.767549 0.850001 11 6 0 -0.632524 -1.041825 1.106713 12 1 0 1.334871 -2.614317 0.238619 13 1 0 3.456341 -1.851437 -0.822066 14 1 0 -1.247697 -0.464931 1.789498 15 16 0 -1.982946 -0.168738 -0.603073 16 8 0 -3.254140 -0.653604 -0.169727 17 8 0 -1.460764 1.187277 -0.552719 18 1 0 -0.866216 1.595830 1.531921 19 1 0 -0.891209 -2.092845 1.128176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106455 0.6911143 0.5920380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3212970757 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001076 -0.000020 0.000331 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372712868574E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000933 0.000004126 -0.000001849 2 6 0.000000973 0.000002294 -0.000011651 3 6 0.000023175 -0.000008155 0.000066793 4 6 0.000017429 0.000000005 -0.000018274 5 6 -0.000001253 0.000001109 0.000000342 6 6 -0.000003472 -0.000002199 -0.000006126 7 1 -0.000050640 -0.000006200 -0.000052794 8 1 0.000001242 -0.000000444 0.000001831 9 1 0.000002753 0.000000204 0.000007015 10 6 0.000011282 0.000015544 0.000032766 11 6 0.000008302 -0.000023803 0.000014449 12 1 0.000003877 -0.000000428 0.000007876 13 1 0.000000516 0.000000118 0.000000339 14 1 0.000014957 -0.000000402 0.000038548 15 16 -0.000092330 0.000049662 -0.000096067 16 8 -0.000007721 -0.000005674 0.000024412 17 8 0.000040923 0.000006434 -0.000038823 18 1 0.000021524 -0.000011692 0.000024285 19 1 0.000009398 -0.000020500 0.000006926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096067 RMS 0.000026926 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 0.000313643 RMS 0.000064864 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.09337 0.00609 0.00765 0.00901 0.01121 Eigenvalues --- 0.01632 0.01940 0.02257 0.02278 0.02435 Eigenvalues --- 0.02564 0.02782 0.03044 0.03263 0.04390 Eigenvalues --- 0.04974 0.06469 0.07072 0.07894 0.08495 Eigenvalues --- 0.10277 0.10726 0.10946 0.11132 0.11212 Eigenvalues --- 0.11381 0.14208 0.14855 0.15041 0.16489 Eigenvalues --- 0.20118 0.23772 0.25815 0.26253 0.26372 Eigenvalues --- 0.26651 0.27399 0.27499 0.27978 0.28063 Eigenvalues --- 0.29282 0.40596 0.41619 0.42457 0.45514 Eigenvalues --- 0.49684 0.61926 0.63676 0.66831 0.70745 Eigenvalues --- 0.86858 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.73497 -0.27687 -0.23370 0.21937 0.16881 A28 R9 R7 R6 D19 1 -0.15920 0.15810 0.14170 -0.13794 0.13571 RFO step: Lambda0=4.106382792D-07 Lambda=-1.74939665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162678 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 -0.00001 0.00000 0.00000 0.00000 2.55902 R2 2.73631 -0.00001 0.00000 0.00000 0.00000 2.73632 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75657 0.00001 0.00000 -0.00002 -0.00002 2.75655 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75780 0.00005 0.00000 0.00001 0.00001 2.75781 R7 2.58987 0.00006 0.00000 0.00009 0.00009 2.58996 R8 2.76104 0.00000 0.00000 0.00004 0.00004 2.76108 R9 2.59250 0.00001 0.00000 -0.00004 -0.00004 2.59245 R10 2.55919 -0.00001 0.00000 -0.00001 -0.00001 2.55918 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92727 0.00010 0.00000 -0.00172 -0.00172 3.92555 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05054 0.00002 0.00000 -0.00004 -0.00004 2.05050 R17 2.04582 0.00002 0.00000 -0.00001 -0.00001 2.04581 R18 2.69829 0.00002 0.00000 0.00001 0.00001 2.69830 R19 2.74758 0.00000 0.00000 -0.00001 -0.00001 2.74757 A1 2.09761 0.00000 0.00000 -0.00002 -0.00002 2.09758 A2 2.12715 0.00000 0.00000 0.00002 0.00002 2.12717 A3 2.05843 0.00000 0.00000 0.00001 0.00001 2.05843 A4 2.12385 0.00002 0.00000 0.00001 0.00001 2.12386 A5 2.11723 -0.00001 0.00000 0.00001 0.00001 2.11724 A6 2.04205 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A7 2.06221 -0.00003 0.00000 0.00004 0.00004 2.06226 A8 2.10302 -0.00012 0.00000 -0.00003 -0.00003 2.10298 A9 2.11028 0.00015 0.00000 -0.00013 -0.00013 2.11015 A10 2.05105 -0.00001 0.00000 -0.00007 -0.00007 2.05098 A11 2.12240 0.00007 0.00000 0.00012 0.00012 2.12252 A12 2.10307 -0.00006 0.00000 -0.00005 -0.00005 2.10302 A13 2.12244 0.00002 0.00000 0.00004 0.00004 2.12248 A14 2.04211 -0.00001 0.00000 -0.00003 -0.00003 2.04208 A15 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13095 -0.00002 0.00000 0.00025 0.00025 2.13120 A20 1.67296 0.00026 0.00000 0.00005 0.00005 1.67301 A21 2.16479 0.00001 0.00000 -0.00040 -0.00040 2.16438 A22 1.73132 -0.00024 0.00000 -0.00246 -0.00246 1.72886 A23 1.97805 0.00001 0.00000 0.00019 0.00019 1.97824 A24 1.43100 0.00001 0.00000 0.00208 0.00208 1.43308 A25 2.14662 -0.00001 0.00000 -0.00001 -0.00001 2.14660 A26 2.12639 -0.00001 0.00000 -0.00004 -0.00004 2.12635 A27 1.94787 0.00001 0.00000 0.00008 0.00008 1.94795 A28 2.24711 -0.00001 0.00000 -0.00022 -0.00022 2.24690 A29 2.12830 0.00031 0.00000 -0.00003 -0.00003 2.12828 D1 0.02054 -0.00001 0.00000 -0.00009 -0.00009 0.02045 D2 -3.13251 0.00000 0.00000 -0.00028 -0.00028 -3.13279 D3 -3.12322 -0.00001 0.00000 0.00005 0.00005 -3.12317 D4 0.00691 0.00000 0.00000 -0.00014 -0.00014 0.00677 D5 0.00499 -0.00001 0.00000 -0.00012 -0.00012 0.00487 D6 -3.13761 0.00001 0.00000 0.00004 0.00004 -3.13757 D7 -3.13452 -0.00001 0.00000 -0.00026 -0.00026 -3.13478 D8 0.00606 0.00000 0.00000 -0.00009 -0.00009 0.00597 D9 -0.02978 0.00003 0.00000 0.00017 0.00017 -0.02961 D10 -3.03979 0.00000 0.00000 0.00124 0.00124 -3.03855 D11 3.12281 0.00002 0.00000 0.00035 0.00035 3.12316 D12 0.11280 -0.00001 0.00000 0.00141 0.00141 0.11421 D13 0.01420 -0.00002 0.00000 -0.00005 -0.00005 0.01415 D14 -3.00411 -0.00005 0.00000 -0.00002 -0.00002 -3.00413 D15 3.02364 -0.00002 0.00000 -0.00111 -0.00111 3.02253 D16 0.00533 -0.00005 0.00000 -0.00108 -0.00108 0.00425 D17 0.10036 -0.00003 0.00000 0.00129 0.00129 0.10165 D18 1.92792 -0.00015 0.00000 -0.00158 -0.00158 1.92634 D19 -2.88441 0.00003 0.00000 0.00095 0.00095 -2.88347 D20 -2.90600 -0.00004 0.00000 0.00238 0.00238 -2.90362 D21 -1.07843 -0.00016 0.00000 -0.00050 -0.00050 -1.07893 D22 0.39241 0.00002 0.00000 0.00203 0.00203 0.39445 D23 0.01017 0.00000 0.00000 -0.00016 -0.00016 0.01001 D24 3.13238 -0.00001 0.00000 -0.00032 -0.00032 3.13206 D25 3.02991 0.00004 0.00000 -0.00018 -0.00018 3.02973 D26 -0.13106 0.00003 0.00000 -0.00033 -0.00033 -0.13140 D27 -0.49624 -0.00002 0.00000 -0.00030 -0.00030 -0.49654 D28 3.04869 0.00003 0.00000 -0.00042 -0.00042 3.04827 D29 2.77226 -0.00005 0.00000 -0.00027 -0.00027 2.77200 D30 0.03402 -0.00001 0.00000 -0.00039 -0.00039 0.03363 D31 -0.02039 0.00001 0.00000 0.00025 0.00025 -0.02014 D32 3.12225 0.00000 0.00000 0.00008 0.00008 3.12233 D33 3.14142 0.00003 0.00000 0.00041 0.00041 -3.14135 D34 0.00088 0.00001 0.00000 0.00025 0.00025 0.00112 D35 0.98466 0.00003 0.00000 0.00404 0.00404 0.98870 D36 -3.13617 0.00001 0.00000 0.00374 0.00374 -3.13242 D37 -1.17296 0.00004 0.00000 0.00439 0.00439 -1.16857 D38 1.82567 -0.00004 0.00000 -0.00546 -0.00546 1.82021 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008074 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-6.693818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004831 0.329408 -0.584851 2 6 0 2.107559 1.227507 -0.113562 3 6 0 0.870148 0.806710 0.534177 4 6 0 0.596214 -0.623324 0.632798 5 6 0 1.594700 -1.540893 0.088827 6 6 0 2.739640 -1.089982 -0.476695 7 1 0 0.014051 2.778900 0.632115 8 1 0 3.936209 0.639594 -1.053194 9 1 0 2.284819 2.300728 -0.192752 10 6 0 -0.075731 1.731032 0.893826 11 6 0 -0.611471 -1.094875 1.081300 12 1 0 1.386102 -2.606506 0.175041 13 1 0 3.491832 -1.776239 -0.866196 14 1 0 -1.237521 -0.547474 1.778302 15 16 0 -1.980503 -0.204120 -0.606851 16 8 0 -3.242165 -0.720670 -0.182322 17 8 0 -1.481276 1.158968 -0.524772 18 1 0 -0.896454 1.526401 1.571625 19 1 0 -0.849678 -2.150926 1.076043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354177 0.000000 3 C 2.457013 1.458706 0.000000 4 C 2.862133 2.503357 1.459371 0.000000 5 C 2.437280 2.822769 2.496909 1.461100 0.000000 6 C 1.447996 2.429434 2.848562 2.458255 1.354261 7 H 4.052874 2.710282 2.152214 3.451672 4.631871 8 H 1.087669 2.138343 3.456647 3.948810 3.397263 9 H 2.135009 1.090639 2.182157 3.476061 3.913260 10 C 3.693359 2.456649 1.370549 2.462242 3.760832 11 C 4.228745 3.770183 2.471956 1.371867 2.459904 12 H 3.437631 3.911962 3.470623 2.183226 1.089255 13 H 2.179466 3.391926 3.937753 3.458439 2.136952 14 H 4.934670 4.233116 2.797128 2.163450 3.444225 15 S 5.013850 4.359489 3.232636 2.889971 3.879821 16 O 6.347413 5.693827 4.444927 3.925181 4.913405 17 O 4.562559 3.612967 2.602817 2.971951 4.138524 18 H 4.615540 3.457353 2.171436 2.780426 4.220525 19 H 4.875230 4.644806 3.463962 2.149567 2.705868 6 7 8 9 10 6 C 0.000000 7 H 4.860714 0.000000 8 H 2.180725 4.774958 0.000000 9 H 3.432841 2.462812 2.495359 0.000000 10 C 4.214589 1.083781 4.591055 2.660339 0.000000 11 C 3.695581 3.949579 5.314682 4.641317 2.882345 12 H 2.134635 5.576202 4.306828 5.002390 4.633340 13 H 1.090162 5.923613 2.463471 4.304889 5.303408 14 H 4.604034 3.734292 6.016143 4.940059 2.706222 15 S 4.804315 3.796273 5.993209 4.963740 3.102418 16 O 6.000419 4.849045 7.357838 6.298929 4.146714 17 O 4.782909 2.489693 5.467918 3.949345 2.077314 18 H 4.925673 1.811201 5.570524 3.719289 1.083915 19 H 4.052135 5.024568 5.935096 5.590361 3.962549 11 12 13 14 15 11 C 0.000000 12 H 2.663950 0.000000 13 H 4.592831 2.491509 0.000000 14 H 1.085079 3.700467 5.556079 0.000000 15 S 2.348946 4.209138 5.699585 2.521680 0.000000 16 O 2.942332 5.010483 6.850447 2.809385 1.427879 17 O 2.901006 4.784390 5.784792 2.876718 1.453951 18 H 2.681925 4.923558 6.008948 2.111871 2.985904 19 H 1.082596 2.453175 4.770890 1.792944 2.810863 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 3.691614 2.207238 0.000000 19 H 3.058285 3.730539 3.710866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010544 0.271706 -0.592872 2 6 0 2.130338 1.197428 -0.143349 3 6 0 0.885332 0.815431 0.513812 4 6 0 0.584629 -0.606464 0.646304 5 6 0 1.565657 -1.555273 0.124615 6 6 0 2.718784 -1.139488 -0.451097 7 1 0 0.066398 2.805103 0.564575 8 1 0 3.947519 0.553147 -1.068157 9 1 0 2.327692 2.264948 -0.247967 10 6 0 -0.042995 1.765621 0.851088 11 6 0 -0.631633 -1.044484 1.105501 12 1 0 1.337115 -2.614434 0.236064 13 1 0 3.457920 -1.848798 -0.823937 14 1 0 -1.247215 -0.469024 1.789095 15 16 0 -1.983925 -0.168582 -0.603783 16 8 0 -3.255002 -0.651138 -0.167501 17 8 0 -1.459203 1.186467 -0.553963 18 1 0 -0.867327 1.592590 1.533296 19 1 0 -0.889611 -2.095708 1.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114350 0.6908633 0.5919478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3176828795 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000486 0.000002 -0.000118 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778660500E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001205 -0.000004762 -0.000001071 2 6 -0.000004906 0.000001400 0.000004459 3 6 0.000014843 -0.000015156 -0.000000961 4 6 0.000007151 0.000004912 -0.000005009 5 6 -0.000003125 0.000000526 0.000001973 6 6 0.000002353 0.000003348 -0.000001002 7 1 0.000003473 0.000002547 0.000004379 8 1 -0.000000111 0.000000009 0.000000001 9 1 0.000000156 -0.000000097 0.000000100 10 6 -0.000028488 0.000001533 -0.000022027 11 6 -0.000011546 0.000005276 -0.000001931 12 1 -0.000000021 0.000000062 -0.000000179 13 1 -0.000000090 0.000000012 -0.000000045 14 1 0.000000828 -0.000001217 -0.000001238 15 16 0.000002824 -0.000019873 0.000006083 16 8 0.000000865 -0.000000268 0.000001144 17 8 0.000013014 0.000020621 0.000011390 18 1 0.000002073 -0.000000470 0.000005192 19 1 -0.000000499 0.000001598 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028488 RMS 0.000007680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037982 RMS 0.000007973 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08804 0.00542 0.00745 0.00889 0.01118 Eigenvalues --- 0.01644 0.01882 0.02244 0.02279 0.02439 Eigenvalues --- 0.02590 0.02775 0.03044 0.03250 0.04368 Eigenvalues --- 0.04973 0.06463 0.07062 0.07891 0.08495 Eigenvalues --- 0.10279 0.10726 0.10946 0.11138 0.11213 Eigenvalues --- 0.11441 0.14208 0.14855 0.15041 0.16489 Eigenvalues --- 0.20128 0.23792 0.25818 0.26253 0.26372 Eigenvalues --- 0.26651 0.27399 0.27498 0.27981 0.28064 Eigenvalues --- 0.29276 0.40597 0.41621 0.42466 0.45514 Eigenvalues --- 0.49695 0.61965 0.63676 0.66835 0.70749 Eigenvalues --- 0.87087 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 A28 1 0.72545 0.28343 0.24083 -0.21898 0.16520 D22 R9 R7 R6 A29 1 -0.16151 -0.15753 -0.14032 0.13661 0.12984 RFO step: Lambda0=2.150273930D-08 Lambda=-1.39298128D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55902 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75655 -0.00001 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 -0.00001 0.00000 0.00003 0.00003 2.75784 R7 2.58996 0.00001 0.00000 -0.00002 -0.00002 2.58994 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59245 0.00001 0.00000 -0.00004 -0.00004 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92555 -0.00002 0.00000 0.00032 0.00032 3.92587 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R18 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 R19 2.74757 0.00002 0.00000 -0.00003 -0.00003 2.74754 A1 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10298 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A20 1.67301 -0.00002 0.00000 0.00007 0.00007 1.67308 A21 2.16438 -0.00001 0.00000 0.00000 0.00000 2.16438 A22 1.72886 0.00002 0.00000 0.00010 0.00010 1.72896 A23 1.97824 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43308 0.00000 0.00000 -0.00015 -0.00015 1.43293 A25 2.14660 0.00000 0.00000 0.00003 0.00003 2.14663 A26 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A27 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A28 2.24690 0.00000 0.00000 0.00006 0.00006 2.24696 A29 2.12828 -0.00004 0.00000 -0.00001 -0.00001 2.12827 D1 0.02045 0.00000 0.00000 -0.00001 -0.00001 0.02044 D2 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12317 0.00000 0.00000 0.00000 0.00000 -3.12317 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00678 D5 0.00487 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13757 0.00000 0.00000 -0.00001 -0.00001 -3.13758 D7 -3.13478 0.00000 0.00000 -0.00002 -0.00002 -3.13480 D8 0.00597 0.00000 0.00000 -0.00001 -0.00001 0.00596 D9 -0.02961 0.00000 0.00000 0.00004 0.00004 -0.02957 D10 -3.03855 0.00000 0.00000 0.00001 0.00001 -3.03854 D11 3.12316 0.00000 0.00000 0.00003 0.00003 3.12319 D12 0.11421 0.00000 0.00000 0.00000 0.00000 0.11421 D13 0.01415 0.00000 0.00000 -0.00004 -0.00004 0.01411 D14 -3.00413 0.00001 0.00000 -0.00009 -0.00009 -3.00422 D15 3.02253 0.00000 0.00000 -0.00001 -0.00001 3.02251 D16 0.00425 0.00000 0.00000 -0.00006 -0.00006 0.00419 D17 0.10165 0.00000 0.00000 -0.00008 -0.00008 0.10157 D18 1.92634 0.00002 0.00000 0.00009 0.00009 1.92643 D19 -2.88347 0.00000 0.00000 -0.00005 -0.00005 -2.88352 D20 -2.90362 0.00001 0.00000 -0.00011 -0.00011 -2.90373 D21 -1.07893 0.00002 0.00000 0.00006 0.00006 -1.07887 D22 0.39445 0.00000 0.00000 -0.00008 -0.00008 0.39437 D23 0.01001 0.00000 0.00000 0.00002 0.00002 0.01003 D24 3.13206 0.00000 0.00000 0.00002 0.00002 3.13209 D25 3.02973 0.00000 0.00000 0.00007 0.00007 3.02980 D26 -0.13140 0.00000 0.00000 0.00007 0.00007 -0.13133 D27 -0.49654 0.00000 0.00000 0.00025 0.00025 -0.49630 D28 3.04827 0.00000 0.00000 0.00001 0.00001 3.04828 D29 2.77200 0.00000 0.00000 0.00020 0.00020 2.77219 D30 0.03363 0.00000 0.00000 -0.00004 -0.00004 0.03358 D31 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D32 3.12233 0.00000 0.00000 0.00000 0.00000 3.12233 D33 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D34 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D35 0.98870 0.00000 0.00000 -0.00034 -0.00034 0.98836 D36 -3.13242 0.00000 0.00000 -0.00030 -0.00030 -3.13272 D37 -1.16857 0.00000 0.00000 -0.00033 -0.00033 -1.16890 D38 1.82021 0.00000 0.00000 0.00029 0.00029 1.82050 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy= 3.786465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0773 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.454 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6884 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4921 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5124 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0025 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1088 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8565 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0101 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.0564 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3447 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1096 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9912 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.8309 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6095 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7378 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4957 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9445 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2788 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7696 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6096 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6963 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9436 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5438 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8108 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1238 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.178 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2434 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8243 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.3712 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2104 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3651 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -61.8182 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.6002 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5733 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4541 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5908 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5285 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4498 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6532 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8237 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9267 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.154 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8963 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9859 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0644 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 56.6484 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) -179.4746 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) -66.9544 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 104.2903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004831 0.329408 -0.584851 2 6 0 2.107559 1.227507 -0.113562 3 6 0 0.870148 0.806710 0.534177 4 6 0 0.596214 -0.623324 0.632798 5 6 0 1.594700 -1.540893 0.088827 6 6 0 2.739640 -1.089982 -0.476695 7 1 0 0.014051 2.778900 0.632115 8 1 0 3.936209 0.639594 -1.053194 9 1 0 2.284819 2.300728 -0.192752 10 6 0 -0.075731 1.731032 0.893826 11 6 0 -0.611471 -1.094875 1.081300 12 1 0 1.386102 -2.606506 0.175041 13 1 0 3.491832 -1.776239 -0.866196 14 1 0 -1.237521 -0.547474 1.778302 15 16 0 -1.980503 -0.204120 -0.606851 16 8 0 -3.242165 -0.720670 -0.182322 17 8 0 -1.481276 1.158968 -0.524772 18 1 0 -0.896454 1.526401 1.571625 19 1 0 -0.849678 -2.150926 1.076043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354177 0.000000 3 C 2.457013 1.458706 0.000000 4 C 2.862133 2.503357 1.459371 0.000000 5 C 2.437280 2.822769 2.496909 1.461100 0.000000 6 C 1.447996 2.429434 2.848562 2.458255 1.354261 7 H 4.052874 2.710282 2.152214 3.451672 4.631871 8 H 1.087669 2.138343 3.456647 3.948810 3.397263 9 H 2.135009 1.090639 2.182157 3.476061 3.913260 10 C 3.693359 2.456649 1.370549 2.462242 3.760832 11 C 4.228745 3.770183 2.471956 1.371867 2.459904 12 H 3.437631 3.911962 3.470623 2.183226 1.089255 13 H 2.179466 3.391926 3.937753 3.458439 2.136952 14 H 4.934670 4.233116 2.797128 2.163450 3.444225 15 S 5.013850 4.359489 3.232636 2.889971 3.879821 16 O 6.347413 5.693827 4.444927 3.925181 4.913405 17 O 4.562559 3.612967 2.602817 2.971951 4.138524 18 H 4.615540 3.457353 2.171436 2.780426 4.220525 19 H 4.875230 4.644806 3.463962 2.149567 2.705868 6 7 8 9 10 6 C 0.000000 7 H 4.860714 0.000000 8 H 2.180725 4.774958 0.000000 9 H 3.432841 2.462812 2.495359 0.000000 10 C 4.214589 1.083781 4.591055 2.660339 0.000000 11 C 3.695581 3.949579 5.314682 4.641317 2.882345 12 H 2.134635 5.576202 4.306828 5.002390 4.633340 13 H 1.090162 5.923613 2.463471 4.304889 5.303408 14 H 4.604034 3.734292 6.016143 4.940059 2.706222 15 S 4.804315 3.796273 5.993209 4.963740 3.102418 16 O 6.000419 4.849045 7.357838 6.298929 4.146714 17 O 4.782909 2.489693 5.467918 3.949345 2.077314 18 H 4.925673 1.811201 5.570524 3.719289 1.083915 19 H 4.052135 5.024568 5.935096 5.590361 3.962549 11 12 13 14 15 11 C 0.000000 12 H 2.663950 0.000000 13 H 4.592831 2.491509 0.000000 14 H 1.085079 3.700467 5.556079 0.000000 15 S 2.348946 4.209138 5.699585 2.521680 0.000000 16 O 2.942332 5.010483 6.850447 2.809385 1.427879 17 O 2.901006 4.784390 5.784792 2.876718 1.453951 18 H 2.681925 4.923558 6.008948 2.111871 2.985904 19 H 1.082596 2.453175 4.770890 1.792944 2.810863 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 3.691614 2.207238 0.000000 19 H 3.058285 3.730539 3.710866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010544 0.271706 -0.592872 2 6 0 2.130338 1.197428 -0.143349 3 6 0 0.885332 0.815431 0.513812 4 6 0 0.584629 -0.606464 0.646304 5 6 0 1.565657 -1.555273 0.124615 6 6 0 2.718784 -1.139488 -0.451097 7 1 0 0.066398 2.805103 0.564575 8 1 0 3.947519 0.553147 -1.068157 9 1 0 2.327692 2.264948 -0.247967 10 6 0 -0.042995 1.765621 0.851088 11 6 0 -0.631633 -1.044484 1.105501 12 1 0 1.337115 -2.614434 0.236064 13 1 0 3.457920 -1.848798 -0.823937 14 1 0 -1.247215 -0.469024 1.789095 15 16 0 -1.983925 -0.168582 -0.603783 16 8 0 -3.255002 -0.651138 -0.167501 17 8 0 -1.459203 1.186467 -0.553963 18 1 0 -0.867327 1.592590 1.533296 19 1 0 -0.889611 -2.095708 1.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114350 0.6908633 0.5919478 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055087 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543503 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821413 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633204 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852412 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 C -0.221157 2 C -0.069756 3 C -0.142602 4 C 0.204541 5 C -0.259811 6 C -0.055087 7 H 0.147765 8 H 0.154488 9 H 0.143319 10 C -0.089074 11 C -0.543503 12 H 0.160588 13 H 0.141272 14 H 0.178587 15 S 1.198166 16 O -0.633204 17 O -0.638814 18 H 0.147588 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066670 2 C 0.073564 3 C -0.142602 4 C 0.204541 5 C -0.099223 6 C 0.086184 10 C 0.206279 11 C -0.188221 15 S 1.198166 16 O -0.633204 17 O -0.638814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5585 Z= -0.3801 Tot= 2.9005 N-N= 3.373176828795D+02 E-N=-6.031521455161D+02 KE=-3.430474029110D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|JS6815|14-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,3.0048312752,0.3294075174,-0.5848511287|C,2.1075589487 ,1.2275074407,-0.1135622009|C,0.870147997,0.8067098408,0.5341773811|C, 0.5962136614,-0.6233240076,0.6327976455|C,1.5947002596,-1.5408931962,0 .0888266013|C,2.7396399357,-1.0899823942,-0.4766947505|H,0.0140506795, 2.7788995239,0.632115005|H,3.9362088384,0.6395937715,-1.0531941026|H,2 .2848188708,2.3007276206,-0.192752304|C,-0.0757314926,1.7310315063,0.8 938260567|C,-0.611471292,-1.0948750432,1.0813003168|H,1.3861020688,-2. 6065056608,0.1750411901|H,3.4918321692,-1.7762394445,-0.8661957623|H,- 1.2375207443,-0.5474741503,1.7783019643|S,-1.9805029807,-0.2041201287, -0.6068510781|O,-3.242164655,-0.7206704314,-0.1823222287|O,-1.48127648 74,1.1589675767,-0.5247715392|H,-0.8964543381,1.5264009187,1.571624712 |H,-0.8496777143,-2.1509262595,1.0760432222||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0037278|RMSD=6.723e-009|RMSF=7.680e-006|Dipole=1.10541 06,0.2440093,-0.1441313|PG=C01 [X(C8H8O2S1)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:46:41 2017. 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=2,116=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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0048312752,0.3294075174,-0.5848511287 C,0,2.1075589487,1.2275074407,-0.1135622009 C,0,0.870147997,0.8067098408,0.5341773811 C,0,0.5962136614,-0.6233240076,0.6327976455 C,0,1.5947002596,-1.5408931962,0.0888266013 C,0,2.7396399357,-1.0899823942,-0.4766947505 H,0,0.0140506795,2.7788995239,0.632115005 H,0,3.9362088384,0.6395937715,-1.0531941026 H,0,2.2848188708,2.3007276206,-0.192752304 C,0,-0.0757314926,1.7310315063,0.8938260567 C,0,-0.611471292,-1.0948750432,1.0813003168 H,0,1.3861020688,-2.6065056608,0.1750411901 H,0,3.4918321692,-1.7762394445,-0.8661957623 H,0,-1.2375207443,-0.5474741503,1.7783019643 S,0,-1.9805029807,-0.2041201287,-0.6068510781 O,0,-3.242164655,-0.7206704314,-0.1823222287 O,0,-1.4812764874,1.1589675767,-0.5247715392 H,0,-0.8964543381,1.5264009187,1.571624712 H,0,-0.8496777143,-2.1509262595,1.0760432222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0773 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.454 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1827 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9396 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6884 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1585 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4921 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9027 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5124 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0025 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3784 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5295 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1088 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 95.8565 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0101 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 99.0564 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3447 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 82.1096 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.9912 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.8309 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6095 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7378 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.9413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1717 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4957 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9445 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3882 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2788 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7696 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6096 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.342 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6963 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0961 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9436 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5438 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8108 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1238 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.178 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2434 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.8243 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 110.3712 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.2104 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3651 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -61.8182 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.6002 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5733 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4541 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5908 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5285 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4498 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.6532 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8237 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.9267 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.154 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8963 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9859 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0644 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 56.6484 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) -179.4746 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) -66.9544 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 104.2903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004831 0.329408 -0.584851 2 6 0 2.107559 1.227507 -0.113562 3 6 0 0.870148 0.806710 0.534177 4 6 0 0.596214 -0.623324 0.632798 5 6 0 1.594700 -1.540893 0.088827 6 6 0 2.739640 -1.089982 -0.476695 7 1 0 0.014051 2.778900 0.632115 8 1 0 3.936209 0.639594 -1.053194 9 1 0 2.284819 2.300728 -0.192752 10 6 0 -0.075731 1.731032 0.893826 11 6 0 -0.611471 -1.094875 1.081300 12 1 0 1.386102 -2.606506 0.175041 13 1 0 3.491832 -1.776239 -0.866196 14 1 0 -1.237521 -0.547474 1.778302 15 16 0 -1.980503 -0.204120 -0.606851 16 8 0 -3.242165 -0.720670 -0.182322 17 8 0 -1.481276 1.158968 -0.524772 18 1 0 -0.896454 1.526401 1.571625 19 1 0 -0.849678 -2.150926 1.076043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354177 0.000000 3 C 2.457013 1.458706 0.000000 4 C 2.862133 2.503357 1.459371 0.000000 5 C 2.437280 2.822769 2.496909 1.461100 0.000000 6 C 1.447996 2.429434 2.848562 2.458255 1.354261 7 H 4.052874 2.710282 2.152214 3.451672 4.631871 8 H 1.087669 2.138343 3.456647 3.948810 3.397263 9 H 2.135009 1.090639 2.182157 3.476061 3.913260 10 C 3.693359 2.456649 1.370549 2.462242 3.760832 11 C 4.228745 3.770183 2.471956 1.371867 2.459904 12 H 3.437631 3.911962 3.470623 2.183226 1.089255 13 H 2.179466 3.391926 3.937753 3.458439 2.136952 14 H 4.934670 4.233116 2.797128 2.163450 3.444225 15 S 5.013850 4.359489 3.232636 2.889971 3.879821 16 O 6.347413 5.693827 4.444927 3.925181 4.913405 17 O 4.562559 3.612967 2.602817 2.971951 4.138524 18 H 4.615540 3.457353 2.171436 2.780426 4.220525 19 H 4.875230 4.644806 3.463962 2.149567 2.705868 6 7 8 9 10 6 C 0.000000 7 H 4.860714 0.000000 8 H 2.180725 4.774958 0.000000 9 H 3.432841 2.462812 2.495359 0.000000 10 C 4.214589 1.083781 4.591055 2.660339 0.000000 11 C 3.695581 3.949579 5.314682 4.641317 2.882345 12 H 2.134635 5.576202 4.306828 5.002390 4.633340 13 H 1.090162 5.923613 2.463471 4.304889 5.303408 14 H 4.604034 3.734292 6.016143 4.940059 2.706222 15 S 4.804315 3.796273 5.993209 4.963740 3.102418 16 O 6.000419 4.849045 7.357838 6.298929 4.146714 17 O 4.782909 2.489693 5.467918 3.949345 2.077314 18 H 4.925673 1.811201 5.570524 3.719289 1.083915 19 H 4.052135 5.024568 5.935096 5.590361 3.962549 11 12 13 14 15 11 C 0.000000 12 H 2.663950 0.000000 13 H 4.592831 2.491509 0.000000 14 H 1.085079 3.700467 5.556079 0.000000 15 S 2.348946 4.209138 5.699585 2.521680 0.000000 16 O 2.942332 5.010483 6.850447 2.809385 1.427879 17 O 2.901006 4.784390 5.784792 2.876718 1.453951 18 H 2.681925 4.923558 6.008948 2.111871 2.985904 19 H 1.082596 2.453175 4.770890 1.792944 2.810863 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 3.691614 2.207238 0.000000 19 H 3.058285 3.730539 3.710866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010544 0.271706 -0.592872 2 6 0 2.130338 1.197428 -0.143349 3 6 0 0.885332 0.815431 0.513812 4 6 0 0.584629 -0.606464 0.646304 5 6 0 1.565657 -1.555273 0.124615 6 6 0 2.718784 -1.139488 -0.451097 7 1 0 0.066398 2.805103 0.564575 8 1 0 3.947519 0.553147 -1.068157 9 1 0 2.327692 2.264948 -0.247967 10 6 0 -0.042995 1.765621 0.851088 11 6 0 -0.631633 -1.044484 1.105501 12 1 0 1.337115 -2.614434 0.236064 13 1 0 3.457920 -1.848798 -0.823937 14 1 0 -1.247215 -0.469024 1.789095 15 16 0 -1.983925 -0.168582 -0.603783 16 8 0 -3.255002 -0.651138 -0.167501 17 8 0 -1.459203 1.186467 -0.553963 18 1 0 -0.867327 1.592590 1.533296 19 1 0 -0.889611 -2.095708 1.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114350 0.6908633 0.5919478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3176828795 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778661267E-02 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055087 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543503 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821413 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633204 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852412 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 C -0.221157 2 C -0.069756 3 C -0.142602 4 C 0.204541 5 C -0.259811 6 C -0.055087 7 H 0.147765 8 H 0.154488 9 H 0.143319 10 C -0.089074 11 C -0.543503 12 H 0.160588 13 H 0.141272 14 H 0.178587 15 S 1.198166 16 O -0.633204 17 O -0.638814 18 H 0.147588 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066670 2 C 0.073564 3 C -0.142602 4 C 0.204541 5 C -0.099223 6 C 0.086184 10 C 0.206279 11 C -0.188221 15 S 1.198166 16 O -0.633204 17 O -0.638814 APT charges: 1 1 C -0.439046 2 C 0.039230 3 C -0.430243 4 C 0.489024 5 C -0.407843 6 C 0.118640 7 H 0.185725 8 H 0.201009 9 H 0.161252 10 C 0.039519 11 C -0.885661 12 H 0.183927 13 H 0.172897 14 H 0.186825 15 S 1.399878 16 O -0.835963 17 O -0.536310 18 H 0.129410 19 H 0.227713 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238037 2 C 0.200482 3 C -0.430243 4 C 0.489024 5 C -0.223916 6 C 0.291537 10 C 0.354654 11 C -0.471123 15 S 1.399878 16 O -0.835963 17 O -0.536310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5585 Z= -0.3801 Tot= 2.9005 N-N= 3.373176828795D+02 E-N=-6.031521455154D+02 KE=-3.430474029066D+01 Exact polarizability: 159.988 11.121 117.251 -17.444 0.063 47.193 Approx polarizability: 127.279 14.941 106.598 -18.802 -1.834 37.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.9486 -1.3406 -0.4720 -0.0792 0.4826 0.5750 Low frequencies --- 1.3935 66.1166 96.0277 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2770085 37.4147137 41.2684490 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.9486 66.1166 96.0277 Red. masses -- 7.2565 7.5124 5.8482 Frc consts -- 0.5296 0.0193 0.0318 IR Inten -- 33.3843 3.0378 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7995 158.3791 218.3266 Red. masses -- 4.9987 13.1310 5.5497 Frc consts -- 0.0342 0.1941 0.1559 IR Inten -- 3.9382 6.9541 38.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.11 0.09 -0.17 0.04 0.01 -0.14 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 16 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 17 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 18 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2948 291.8328 304.0282 Red. masses -- 3.7030 10.5509 10.8777 Frc consts -- 0.1249 0.5294 0.5924 IR Inten -- 8.3012 42.1505 109.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 12 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 13 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 14 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0532 419.6515 436.5711 Red. masses -- 2.7382 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6412 4.4604 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.28 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 0.05 -0.04 0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2860 489.4068 558.2184 Red. masses -- 2.8240 4.8025 6.7800 Frc consts -- 0.3344 0.6777 1.2448 IR Inten -- 7.6049 0.5121 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 18 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5910 712.7118 747.5358 Red. masses -- 1.4257 1.7213 1.1257 Frc consts -- 0.4206 0.5152 0.3706 IR Inten -- 21.3404 0.7361 7.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 8 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 14 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7924 822.3822 855.4480 Red. masses -- 1.2855 5.2295 2.8849 Frc consts -- 0.5016 2.0838 1.2438 IR Inten -- 51.6775 5.3884 28.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3141 897.8409 945.4794 Red. masses -- 4.4652 1.5991 1.5381 Frc consts -- 2.0994 0.7595 0.8101 IR Inten -- 84.4050 16.1834 6.3003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 -0.06 -0.09 0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 0.02 0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 -0.06 0.12 -0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 -0.04 0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 -0.05 -0.17 -0.30 0.03 -0.06 -0.10 -0.24 0.12 0.20 8 1 -0.21 0.10 -0.25 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 -0.25 -0.07 -0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 0.10 0.08 -0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 0.02 0.13 0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 -0.08 -0.06 0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 -0.14 0.12 -0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 16 -0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6368 962.5817 985.6941 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0131 1.4691 3.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.27 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5408 1058.0322 1106.3729 Red. masses -- 1.3834 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4648 19.8987 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 11 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 13 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 14 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9204 1178.5062 1194.4446 Red. masses -- 1.3701 11.5342 1.0587 Frc consts -- 1.0993 9.4384 0.8900 IR Inten -- 12.0033 266.7859 1.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.03 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4454 1301.9167 1322.5769 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0046 27.1118 23.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6763 1382.1689 1448.0943 Red. masses -- 1.9051 1.9547 6.5202 Frc consts -- 2.0751 2.2001 8.0557 IR Inten -- 7.1993 14.5547 16.7450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.6314 1651.0301 1658.7543 Red. masses -- 8.3334 9.6258 9.8553 Frc consts -- 12.1430 15.4595 15.9765 IR Inten -- 140.3889 98.5596 18.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2591 2707.7586 2709.9142 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0368 4.7355 4.7331 IR Inten -- 48.7047 34.7543 63.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 8 1 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8971 2746.8363 2756.4950 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5633 50.1991 71.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2210 2765.5640 2775.9964 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1226 209.5549 111.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 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 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.240652612.298383048.81807 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01143 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.3 (Joules/Mol) 82.76799 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.16 155.10 227.87 314.12 (Kelvin) 344.29 419.88 437.43 500.77 603.78 628.13 644.98 704.15 803.15 1018.06 1025.43 1075.54 1170.86 1183.22 1230.80 1285.28 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.61 1718.54 1829.32 1873.17 1902.89 1956.27 1988.63 2083.48 2262.66 2375.46 2386.57 2495.21 3895.86 3898.96 3947.85 3952.08 3965.98 3972.78 3979.02 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.476 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.863 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855829D-44 -44.067613 -101.469429 Total V=0 0.399645D+17 16.601674 38.226768 Vib (Bot) 0.104471D-57 -57.981005 -133.506198 Vib (Bot) 1 0.312098D+01 0.494291 1.138147 Vib (Bot) 2 0.213878D+01 0.330167 0.760237 Vib (Bot) 3 0.190081D+01 0.278939 0.642281 Vib (Bot) 4 0.127710D+01 0.106225 0.244591 Vib (Bot) 5 0.906633D+00 -0.042569 -0.098018 Vib (Bot) 6 0.819674D+00 -0.086359 -0.198848 Vib (Bot) 7 0.654628D+00 -0.184006 -0.423689 Vib (Bot) 8 0.624098D+00 -0.204747 -0.471448 Vib (Bot) 9 0.530759D+00 -0.275103 -0.633448 Vib (Bot) 10 0.418529D+00 -0.378275 -0.871010 Vib (Bot) 11 0.397053D+00 -0.401151 -0.923685 Vib (Bot) 12 0.383072D+00 -0.416720 -0.959533 Vib (Bot) 13 0.338965D+00 -0.469845 -1.081858 Vib (Bot) 14 0.278909D+00 -0.554538 -1.276871 Vib (V=0) 0.487845D+03 2.688282 6.189998 Vib (V=0) 1 0.366078D+01 0.563574 1.297676 Vib (V=0) 2 0.269645D+01 0.430792 0.991936 Vib (V=0) 3 0.246547D+01 0.391900 0.902384 Vib (V=0) 4 0.187149D+01 0.272187 0.626735 Vib (V=0) 5 0.153537D+01 0.186212 0.428769 Vib (V=0) 6 0.146014D+01 0.164394 0.378531 Vib (V=0) 7 0.132373D+01 0.121801 0.280456 Vib (V=0) 8 0.129969D+01 0.113839 0.262123 Vib (V=0) 9 0.122918D+01 0.089616 0.206348 Vib (V=0) 10 0.115205D+01 0.061470 0.141541 Vib (V=0) 11 0.113848D+01 0.056324 0.129690 Vib (V=0) 12 0.112988D+01 0.053031 0.122108 Vib (V=0) 13 0.110407D+01 0.042996 0.099001 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956925D+06 5.980878 13.771481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001205 -0.000004763 -0.000001071 2 6 -0.000004907 0.000001400 0.000004458 3 6 0.000014844 -0.000015157 -0.000000960 4 6 0.000007154 0.000004912 -0.000005010 5 6 -0.000003126 0.000000526 0.000001974 6 6 0.000002353 0.000003349 -0.000001003 7 1 0.000003473 0.000002547 0.000004378 8 1 -0.000000111 0.000000009 0.000000001 9 1 0.000000156 -0.000000097 0.000000100 10 6 -0.000028490 0.000001533 -0.000022028 11 6 -0.000011548 0.000005276 -0.000001932 12 1 -0.000000021 0.000000062 -0.000000179 13 1 -0.000000090 0.000000012 -0.000000045 14 1 0.000000828 -0.000001218 -0.000001238 15 16 0.000002826 -0.000019874 0.000006083 16 8 0.000000865 -0.000000269 0.000001145 17 8 0.000013013 0.000020622 0.000011391 18 1 0.000002073 -0.000000470 0.000005192 19 1 -0.000000499 0.000001598 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028490 RMS 0.000007680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037988 RMS 0.000007974 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 --- -0.04924 0.00558 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04260 Eigenvalues --- 0.04718 0.06361 0.07159 0.08028 0.08478 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11383 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20330 0.24763 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28045 Eigenvalues --- 0.31119 0.40352 0.41659 0.43521 0.45664 Eigenvalues --- 0.49730 0.64044 0.64521 0.67270 0.71104 Eigenvalues --- 0.96943 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 -0.74599 -0.32282 -0.27504 0.21014 0.16795 D19 A28 R9 R6 R7 1 0.16626 -0.15396 0.12904 -0.11375 0.11294 Angle between quadratic step and forces= 99.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013809 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73632 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75655 -0.00001 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.58996 0.00001 0.00000 -0.00003 -0.00003 2.58993 R8 2.76108 0.00000 0.00000 0.00002 0.00002 2.76110 R9 2.59245 0.00001 0.00000 -0.00005 -0.00005 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92555 -0.00002 0.00000 0.00047 0.00047 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R18 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 R19 2.74757 0.00002 0.00000 -0.00004 -0.00004 2.74753 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10298 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A20 1.67301 -0.00002 0.00000 0.00003 0.00003 1.67305 A21 2.16438 -0.00001 0.00000 0.00000 0.00000 2.16438 A22 1.72886 0.00002 0.00000 0.00017 0.00017 1.72903 A23 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A24 1.43308 0.00000 0.00000 -0.00019 -0.00019 1.43289 A25 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A26 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A27 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A28 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A29 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12823 D1 0.02045 0.00000 0.00000 -0.00002 -0.00002 0.02043 D2 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00487 0.00000 0.00000 -0.00002 -0.00002 0.00484 D6 -3.13757 0.00000 0.00000 -0.00002 -0.00002 -3.13759 D7 -3.13478 0.00000 0.00000 -0.00003 -0.00003 -3.13481 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 -0.02961 0.00000 0.00000 0.00007 0.00007 -0.02953 D10 -3.03855 0.00000 0.00000 0.00003 0.00003 -3.03852 D11 3.12316 0.00000 0.00000 0.00006 0.00006 3.12322 D12 0.11421 0.00000 0.00000 0.00002 0.00002 0.11423 D13 0.01415 0.00000 0.00000 -0.00008 -0.00008 0.01407 D14 -3.00413 0.00001 0.00000 -0.00014 -0.00014 -3.00427 D15 3.02253 0.00000 0.00000 -0.00004 -0.00004 3.02249 D16 0.00425 0.00000 0.00000 -0.00010 -0.00010 0.00415 D17 0.10165 0.00000 0.00000 -0.00014 -0.00014 0.10151 D18 1.92634 0.00002 0.00000 0.00009 0.00009 1.92643 D19 -2.88347 0.00000 0.00000 -0.00012 -0.00012 -2.88359 D20 -2.90362 0.00001 0.00000 -0.00018 -0.00018 -2.90380 D21 -1.07893 0.00002 0.00000 0.00004 0.00004 -1.07889 D22 0.39445 0.00000 0.00000 -0.00017 -0.00017 0.39428 D23 0.01001 0.00000 0.00000 0.00004 0.00004 0.01004 D24 3.13206 0.00000 0.00000 0.00004 0.00004 3.13211 D25 3.02973 0.00000 0.00000 0.00010 0.00010 3.02983 D26 -0.13140 0.00000 0.00000 0.00010 0.00010 -0.13130 D27 -0.49654 0.00000 0.00000 0.00032 0.00032 -0.49622 D28 3.04827 0.00000 0.00000 0.00002 0.00002 3.04830 D29 2.77200 0.00000 0.00000 0.00026 0.00026 2.77225 D30 0.03363 0.00000 0.00000 -0.00004 -0.00004 0.03359 D31 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D32 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D33 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D34 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98870 0.00000 0.00000 -0.00025 -0.00025 0.98845 D36 -3.13242 0.00000 0.00000 -0.00018 -0.00018 -3.13261 D37 -1.16857 0.00000 0.00000 -0.00023 -0.00023 -1.16881 D38 1.82021 0.00000 0.00000 0.00021 0.00021 1.82041 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy= 5.303425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0773 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.454 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6884 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4921 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5124 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0025 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1088 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8565 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0101 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.0564 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3447 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1096 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9912 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.8309 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6095 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7378 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4957 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9445 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2788 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7696 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6096 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6963 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9436 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5438 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8108 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1238 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.178 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2434 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8243 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.3712 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2104 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3651 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -61.8182 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.6002 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5733 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4541 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5908 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5285 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4498 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6532 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8237 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9267 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.154 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8963 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9859 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0644 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 56.6484 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) -179.4746 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) -66.9544 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 104.2903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|JS6815|14-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.0048312752,0.3294075174,-0.5848511287|C,2. 1075589487,1.2275074407,-0.1135622009|C,0.870147997,0.8067098408,0.534 1773811|C,0.5962136614,-0.6233240076,0.6327976455|C,1.5947002596,-1.54 08931962,0.0888266013|C,2.7396399357,-1.0899823942,-0.4766947505|H,0.0 140506795,2.7788995239,0.632115005|H,3.9362088384,0.6395937715,-1.0531 941026|H,2.2848188708,2.3007276206,-0.192752304|C,-0.0757314926,1.7310 315063,0.8938260567|C,-0.611471292,-1.0948750432,1.0813003168|H,1.3861 020688,-2.6065056608,0.1750411901|H,3.4918321692,-1.7762394445,-0.8661 957623|H,-1.2375207443,-0.5474741503,1.7783019643|S,-1.9805029807,-0.2 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:46:45 2017.