Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11060. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72152 -1.13354 -0.45572 C -1.57199 -1.55469 0.12295 C -0.58785 -0.61044 0.64804 C -0.88283 0.81296 0.5166 C -2.12417 1.20069 -0.14412 C -3.00676 0.27911 -0.5974 H 0.88009 -2.10565 1.12625 H -3.46271 -1.83935 -0.83101 H -1.34845 -2.61489 0.23458 C 0.62452 -1.05408 1.10983 C 0.04814 1.75923 0.85778 H -2.31693 2.26909 -0.24827 H -3.94089 0.56494 -1.07555 H 0.86856 1.58227 1.54371 O 1.46034 1.18916 -0.54421 S 1.98469 -0.16487 -0.60646 O 3.25369 -0.65582 -0.17545 H -0.05759 2.7998 0.57369 H 1.24535 -0.48046 1.78946 Add virtual bond connecting atoms O15 and C11 Dist= 3.91D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4481 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4596 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.07 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2055 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4533 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4273 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8252 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6176 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3817 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9909 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4931 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4905 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6398 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1633 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4823 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.693 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0032 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3006 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9403 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8764 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8896 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.0974 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6652 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9821 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.0075 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.0963 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3563 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 98.8251 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.1219 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 107.6629 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1412 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9707 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8995 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0701 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.313 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5833 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7262 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3775 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5063 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5762 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3848 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5453 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8859 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.2244 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.0993 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2392 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.6795 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.2854 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.4573 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.9368 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7286 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9141 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1007 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.542 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.7288 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.1063 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4716 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.11 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.0548 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6895 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1484 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9595 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5218 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3703 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.533 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 179.6172 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -104.2946 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.2144 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721516 -1.133540 -0.455722 2 6 0 -1.571991 -1.554689 0.122950 3 6 0 -0.587850 -0.610441 0.648035 4 6 0 -0.882826 0.812961 0.516597 5 6 0 -2.124174 1.200686 -0.144120 6 6 0 -3.006756 0.279112 -0.597396 7 1 0 0.880086 -2.105653 1.126253 8 1 0 -3.462709 -1.839349 -0.831011 9 1 0 -1.348447 -2.614891 0.234583 10 6 0 0.624515 -1.054078 1.109832 11 6 0 0.048135 1.759229 0.857784 12 1 0 -2.316932 2.269091 -0.248273 13 1 0 -3.940891 0.564940 -1.075548 14 1 0 0.868559 1.582275 1.543708 15 8 0 1.460341 1.189159 -0.544214 16 16 0 1.984692 -0.164867 -0.606456 17 8 0 3.253692 -0.655825 -0.175452 18 1 0 -0.057589 2.799797 0.573687 19 1 0 1.245352 -0.480458 1.789464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.458545 1.461456 0.000000 4 C 2.848693 2.497132 1.459575 0.000000 5 C 2.429511 2.822822 2.503594 1.458706 0.000000 6 C 1.448108 2.437267 2.862430 2.457041 1.354145 7 H 4.052059 2.706078 2.149230 3.463791 4.644492 8 H 1.090126 2.136794 3.458700 3.937841 3.391948 9 H 2.134535 1.089248 2.183408 3.470807 3.912007 10 C 3.695023 2.459509 1.371094 2.471809 3.769835 11 C 4.214781 3.761228 2.462479 1.370591 2.456565 12 H 3.432874 3.913315 3.476320 2.182201 1.090639 13 H 2.180801 3.397192 3.949069 3.456617 2.138268 14 H 4.925648 4.220826 2.780531 2.171210 3.456997 15 O 4.784421 4.143530 2.975752 2.599476 3.606793 16 S 4.807228 3.887625 2.896594 3.231108 4.354454 17 O 6.000823 4.917745 3.929076 4.443765 5.689382 18 H 4.860795 4.632291 3.452017 2.152160 2.709829 19 H 4.604716 3.445092 2.163419 2.796831 4.233048 6 7 8 9 10 6 C 0.000000 7 H 4.874998 0.000000 8 H 2.179529 4.770919 0.000000 9 H 3.437648 2.453723 2.491397 0.000000 10 C 4.228256 1.082310 4.592268 2.663602 0.000000 11 C 3.693326 3.962515 5.303566 4.633761 2.882783 12 H 2.134892 5.590048 4.304843 5.002439 4.641122 13 H 1.087629 5.934797 2.463547 4.306801 5.314136 14 H 4.615260 3.711497 6.008883 4.923933 2.682939 15 O 4.559163 3.739377 5.787100 4.792348 2.909740 16 S 5.011163 2.826497 5.703376 4.221348 2.363561 17 O 6.343922 3.070903 6.851316 5.018541 2.953495 18 H 4.052514 5.024739 5.923655 5.576750 3.950325 19 H 4.935024 1.792910 5.556915 3.701519 1.084609 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.590907 2.495148 0.000000 14 H 1.083928 3.718906 5.570124 0.000000 15 O 2.070000 3.939749 5.463082 2.205484 0.000000 16 S 3.097805 4.955443 5.988756 2.986881 1.453343 17 O 4.144352 6.292240 7.352719 3.695059 2.599243 18 H 1.083822 2.462091 4.774369 1.811367 2.479509 19 H 2.705097 4.939864 6.016499 2.111216 2.877481 16 17 18 19 16 S 0.000000 17 O 1.427293 0.000000 18 H 3.788519 4.844287 0.000000 19 H 2.527183 2.815152 3.733074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721516 -1.133540 -0.455722 2 6 0 -1.571991 -1.554689 0.122950 3 6 0 -0.587850 -0.610441 0.648035 4 6 0 -0.882826 0.812961 0.516597 5 6 0 -2.124174 1.200686 -0.144120 6 6 0 -3.006756 0.279112 -0.597396 7 1 0 0.880086 -2.105653 1.126253 8 1 0 -3.462709 -1.839349 -0.831011 9 1 0 -1.348447 -2.614891 0.234583 10 6 0 0.624515 -1.054078 1.109832 11 6 0 0.048135 1.759229 0.857784 12 1 0 -2.316932 2.269091 -0.248273 13 1 0 -3.940891 0.564940 -1.075548 14 1 0 0.868559 1.582275 1.543708 15 8 0 1.460341 1.189159 -0.544214 16 16 0 1.984692 -0.164867 -0.606456 17 8 0 3.253692 -0.655825 -0.175452 18 1 0 -0.057589 2.799797 0.573687 19 1 0 1.245352 -0.480458 1.789464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069348 0.6907224 0.5921104 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 337.2810310865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371829207921E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.99D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=5.50D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.47D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.13D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.62D-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 -- -1.16944 -1.10144 -1.08160 -1.01813 -0.99205 Alpha occ. eigenvalues -- -0.90536 -0.84843 -0.77550 -0.74784 -0.71684 Alpha occ. eigenvalues -- -0.63653 -0.61325 -0.59345 -0.56176 -0.54512 Alpha occ. eigenvalues -- -0.54048 -0.53112 -0.51879 -0.51285 -0.49671 Alpha occ. eigenvalues -- -0.48161 -0.45746 -0.44426 -0.43584 -0.42816 Alpha occ. eigenvalues -- -0.40110 -0.38013 -0.34403 -0.31272 Alpha virt. eigenvalues -- -0.03804 -0.01377 0.02246 0.03083 0.04076 Alpha virt. eigenvalues -- 0.08893 0.10092 0.13904 0.14051 0.15649 Alpha virt. eigenvalues -- 0.16589 0.18009 0.18601 0.19027 0.20361 Alpha virt. eigenvalues -- 0.20602 0.21017 0.21120 0.21278 0.22012 Alpha virt. eigenvalues -- 0.22161 0.22307 0.23487 0.27909 0.28851 Alpha virt. eigenvalues -- 0.29429 0.29982 0.33092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069947 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858820 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.541870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856830 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845684 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852712 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.636255 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.803990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630655 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852277 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822127 Mulliken charges: 1 1 C -0.055968 2 C -0.259055 3 C 0.203278 4 C -0.143084 5 C -0.069947 6 C -0.221147 7 H 0.176291 8 H 0.141180 9 H 0.160384 10 C -0.541870 11 C -0.089529 12 H 0.143170 13 H 0.154316 14 H 0.147288 15 O -0.636255 16 S 1.196010 17 O -0.630655 18 H 0.147723 19 H 0.177873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085212 2 C -0.098672 3 C 0.203278 4 C -0.143084 5 C 0.073222 6 C -0.066832 10 C -0.187706 11 C 0.205483 15 O -0.636255 16 S 1.196010 17 O -0.630655 APT charges: 1 1 C -0.055968 2 C -0.259055 3 C 0.203278 4 C -0.143084 5 C -0.069947 6 C -0.221147 7 H 0.176291 8 H 0.141180 9 H 0.160384 10 C -0.541870 11 C -0.089529 12 H 0.143170 13 H 0.154316 14 H 0.147288 15 O -0.636255 16 S 1.196010 17 O -0.630655 18 H 0.147723 19 H 0.177873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085212 2 C -0.098672 3 C 0.203278 4 C -0.143084 5 C 0.073222 6 C -0.066832 10 C -0.187706 11 C 0.205483 15 O -0.636255 16 S 1.196010 17 O -0.630655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7418 Y= 0.5830 Z= -0.4149 Tot= 2.8336 N-N= 3.372810310865D+02 E-N=-6.030791818058D+02 KE=-3.430633907455D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.844 -15.073 106.610 18.988 -1.780 37.958 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 0.000010710 -0.000014318 0.000007195 2 6 0.000004765 -0.000009111 0.000000098 3 6 0.000063825 -0.000067081 0.000007728 4 6 -0.000026377 0.000079383 -0.000000701 5 6 -0.000031194 -0.000031414 -0.000011837 6 6 0.000016080 0.000031519 0.000006601 7 1 0.000009678 0.000000994 0.000007858 8 1 -0.000007331 0.000005578 -0.000008719 9 1 0.000007610 0.000009843 0.000000413 10 6 0.000153817 0.000174516 -0.000333073 11 6 -0.000344763 0.000128070 0.000315653 12 1 0.000014795 -0.000005039 0.000005226 13 1 -0.000009558 -0.000008941 0.000004180 14 1 0.000016325 -0.000001067 0.000008402 15 8 0.000334141 -0.000101766 -0.000339110 16 16 -0.000203797 -0.000210625 0.000311315 17 8 -0.000021279 0.000007037 -0.000009278 18 1 0.000001432 0.000005026 0.000016408 19 1 0.000011119 0.000007397 0.000011641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344763 RMS 0.000121521 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 0.000889326 RMS 0.000215522 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04724 0.00562 0.00706 0.00865 0.01087 Eigenvalues --- 0.01510 0.01721 0.01961 0.02275 0.02297 Eigenvalues --- 0.02490 0.02673 0.02818 0.03043 0.03258 Eigenvalues --- 0.03494 0.06143 0.07544 0.07967 0.08856 Eigenvalues --- 0.09760 0.10354 0.10781 0.10943 0.11154 Eigenvalues --- 0.11233 0.13740 0.14800 0.14977 0.16389 Eigenvalues --- 0.19129 0.22095 0.25429 0.26236 0.26439 Eigenvalues --- 0.26638 0.27207 0.27435 0.27721 0.28042 Eigenvalues --- 0.30639 0.40228 0.41005 0.43329 0.45103 Eigenvalues --- 0.49170 0.61627 0.64086 0.67415 0.70946 Eigenvalues --- 0.89584 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69162 0.31374 -0.28517 0.25568 -0.23996 R18 R19 A29 R7 R9 1 -0.16482 0.16192 -0.14849 0.12423 0.11268 RFO step: Lambda0=7.195679089D-07 Lambda=-1.99144713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531826 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00003 0.00000 0.00025 0.00025 2.55916 R2 2.73653 0.00007 0.00000 -0.00019 -0.00019 2.73634 R3 2.06004 0.00000 0.00000 0.00007 0.00007 2.06011 R4 2.76175 -0.00003 0.00000 -0.00064 -0.00064 2.76111 R5 2.05838 -0.00001 0.00000 0.00001 0.00001 2.05839 R6 2.75820 -0.00015 0.00000 -0.00033 -0.00033 2.75787 R7 2.59099 -0.00001 0.00000 0.00139 0.00139 2.59238 R8 2.75655 -0.00003 0.00000 0.00003 0.00003 2.75658 R9 2.59004 -0.00019 0.00000 -0.00014 -0.00014 2.58990 R10 2.55896 0.00001 0.00000 0.00004 0.00004 2.55901 R11 2.06101 -0.00001 0.00000 0.00000 0.00000 2.06101 R12 2.05532 0.00000 0.00000 0.00008 0.00008 2.05540 R13 2.04527 0.00000 0.00000 0.00053 0.00053 2.04580 R14 2.04961 0.00002 0.00000 0.00087 0.00087 2.05049 R15 2.04833 -0.00006 0.00000 -0.00003 -0.00003 2.04830 R16 3.91173 0.00017 0.00000 0.01458 0.01459 3.92632 R17 2.04813 0.00000 0.00000 -0.00009 -0.00009 2.04804 R18 4.16776 0.00005 0.00000 0.00334 0.00334 4.17110 R19 2.74642 0.00010 0.00000 0.00108 0.00108 2.74750 R20 2.69719 -0.00002 0.00000 0.00108 0.00108 2.69827 A1 2.10880 0.00001 0.00000 -0.00001 -0.00001 2.10879 A2 2.12109 0.00001 0.00000 0.00001 0.00001 2.12110 A3 2.05330 -0.00002 0.00000 0.00001 0.00001 2.05330 A4 2.12263 -0.00006 0.00000 -0.00014 -0.00014 2.12249 A5 2.11851 0.00004 0.00000 -0.00005 -0.00005 2.11846 A6 2.04188 0.00002 0.00000 0.00019 0.00019 2.04207 A7 2.05064 0.00004 0.00000 0.00033 0.00033 2.05097 A8 2.10296 0.00021 0.00000 0.00007 0.00007 2.10302 A9 2.12301 -0.00026 0.00000 -0.00049 -0.00049 2.12252 A10 2.06234 0.00008 0.00000 -0.00010 -0.00010 2.06224 A11 2.11018 -0.00057 0.00000 -0.00002 -0.00002 2.11016 A12 2.10281 0.00047 0.00000 0.00018 0.00018 2.10299 A13 2.12394 -0.00008 0.00000 -0.00007 -0.00007 2.12387 A14 2.04209 0.00002 0.00000 -0.00008 -0.00008 2.04201 A15 2.11709 0.00005 0.00000 0.00015 0.00015 2.11725 A16 2.09759 0.00001 0.00000 0.00000 0.00000 2.09759 A17 2.05845 -0.00001 0.00000 -0.00002 -0.00002 2.05842 A18 2.12714 0.00001 0.00000 0.00002 0.00002 2.12717 A19 2.12737 0.00002 0.00000 -0.00096 -0.00098 2.12639 A20 2.14845 0.00000 0.00000 -0.00179 -0.00181 2.14665 A21 1.94892 -0.00001 0.00000 -0.00092 -0.00095 1.94798 A22 2.16390 0.00006 0.00000 0.00050 0.00050 2.16439 A23 1.67565 -0.00089 0.00000 -0.00265 -0.00265 1.67300 A24 2.13098 0.00013 0.00000 0.00025 0.00025 2.13123 A25 1.97844 -0.00015 0.00000 -0.00022 -0.00022 1.97822 A26 1.72482 0.00073 0.00000 0.00426 0.00426 1.72908 A27 2.13143 -0.00071 0.00000 -0.00321 -0.00321 2.12822 A28 1.87907 -0.00049 0.00000 -0.00277 -0.00276 1.87631 A29 2.25018 0.00000 0.00000 -0.00320 -0.00320 2.24699 D1 0.01992 0.00005 0.00000 0.00021 0.00021 0.02013 D2 3.14108 0.00009 0.00000 0.00025 0.00025 3.14133 D3 -3.12239 -0.00001 0.00000 0.00005 0.00005 -3.12233 D4 -0.00122 0.00003 0.00000 0.00009 0.00009 -0.00113 D5 -0.00546 -0.00003 0.00000 0.00062 0.00062 -0.00484 D6 3.13432 -0.00004 0.00000 0.00049 0.00049 3.13481 D7 3.13681 0.00002 0.00000 0.00077 0.00077 3.13759 D8 -0.00659 0.00001 0.00000 0.00064 0.00064 -0.00595 D9 -0.00884 0.00002 0.00000 -0.00122 -0.00122 -0.01006 D10 -3.02948 0.00017 0.00000 -0.00033 -0.00033 -3.02981 D11 -3.13086 -0.00002 0.00000 -0.00126 -0.00126 -3.13211 D12 0.13169 0.00013 0.00000 -0.00037 -0.00037 0.13132 D13 -0.01546 -0.00010 0.00000 0.00141 0.00141 -0.01406 D14 -3.02334 -0.00002 0.00000 0.00086 0.00086 -3.02248 D15 3.00370 -0.00022 0.00000 0.00055 0.00055 3.00425 D16 -0.00417 -0.00014 0.00000 0.00000 0.00000 -0.00417 D17 -0.02931 -0.00007 0.00000 -0.00423 -0.00423 -0.03354 D18 -2.78006 -0.00007 0.00000 0.00778 0.00778 -2.77228 D19 -3.04485 0.00007 0.00000 -0.00336 -0.00336 -3.04821 D20 0.48759 0.00007 0.00000 0.00865 0.00864 0.49623 D21 0.03017 0.00012 0.00000 -0.00065 -0.00065 0.02952 D22 -3.12264 0.00008 0.00000 -0.00059 -0.00059 -3.12323 D23 3.03863 -0.00004 0.00000 -0.00012 -0.00012 3.03851 D24 -0.11418 -0.00008 0.00000 -0.00006 -0.00006 -0.11424 D25 -0.39669 -0.00002 0.00000 0.00252 0.00252 -0.39417 D26 1.08396 -0.00066 0.00000 -0.00517 -0.00517 1.07879 D27 2.90548 -0.00034 0.00000 -0.00174 -0.00174 2.90374 D28 2.88171 0.00009 0.00000 0.00198 0.00198 2.88370 D29 -1.92082 -0.00055 0.00000 -0.00571 -0.00571 -1.92653 D30 -0.09930 -0.00023 0.00000 -0.00227 -0.00227 -0.10157 D31 -0.02004 -0.00005 0.00000 -0.00038 -0.00038 -0.02042 D32 3.12343 -0.00004 0.00000 -0.00024 -0.00024 3.12319 D33 3.13325 -0.00001 0.00000 -0.00044 -0.00044 3.13281 D34 -0.00646 0.00000 0.00000 -0.00030 -0.00030 -0.00677 D35 -0.98669 0.00017 0.00000 -0.00160 -0.00160 -0.98829 D36 3.13491 0.00009 0.00000 -0.00215 -0.00215 3.13276 D37 -1.82028 0.00002 0.00000 -0.00037 -0.00037 -1.82066 D38 -1.33019 -0.00002 0.00000 -0.00186 -0.00186 -1.33205 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.020943 0.001800 NO RMS Displacement 0.005320 0.001200 NO Predicted change in Energy=-9.602789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720957 -1.133118 -0.456305 2 6 0 -1.569638 -1.553354 0.119771 3 6 0 -0.586842 -0.608423 0.645198 4 6 0 -0.883724 0.814609 0.515995 5 6 0 -2.126960 1.201488 -0.141694 6 6 0 -3.008944 0.279195 -0.594739 7 1 0 0.882955 -2.102658 1.122205 8 1 0 -3.461428 -1.839552 -0.831946 9 1 0 -1.343938 -2.613384 0.228737 10 6 0 0.627644 -1.050748 1.104857 11 6 0 0.046584 1.761523 0.856868 12 1 0 -2.321470 2.269779 -0.243744 13 1 0 -3.944607 0.564258 -1.070449 14 1 0 0.869758 1.584563 1.539467 15 8 0 1.463443 1.182032 -0.547987 16 16 0 1.984262 -0.174374 -0.600710 17 8 0 3.253423 -0.661850 -0.164369 18 1 0 -0.059813 2.802038 0.573008 19 1 0 1.243947 -0.478566 1.790536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503386 1.458721 0.000000 6 C 1.448008 2.437286 2.862148 2.457023 1.354168 7 H 4.052145 2.705886 2.149553 3.463971 4.644826 8 H 1.090162 2.136948 3.458450 3.937776 3.391928 9 H 2.134631 1.089255 2.183232 3.470656 3.911980 10 C 3.695557 2.459889 1.371829 2.471953 3.770186 11 C 4.214576 3.760837 2.462250 1.370515 2.456636 12 H 3.432853 3.913278 3.476089 2.182163 1.090639 13 H 2.180729 3.397262 3.948825 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889855 3.232717 4.359569 17 O 6.000045 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631893 3.451698 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875244 0.000000 8 H 2.179471 4.770911 0.000000 9 H 3.437640 2.453198 2.491512 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303393 4.633347 2.882360 12 H 2.135005 5.590381 4.304891 5.002408 4.641325 13 H 1.087670 5.935110 2.463463 4.306829 5.314667 14 H 4.615534 3.710778 6.008938 4.923537 2.681859 15 O 4.562844 3.730374 5.784890 4.784336 2.900993 16 S 5.013768 2.810621 5.699283 4.208760 2.348915 17 O 6.347285 3.057829 6.849954 5.009865 2.942260 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792946 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591035 2.495359 0.000000 14 H 1.083914 3.719314 5.570529 0.000000 15 O 2.077718 3.949850 5.468237 2.207251 0.000000 16 S 3.102713 4.963933 5.993140 2.986024 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462818 4.774959 1.811186 2.490252 19 H 2.706179 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521638 2.809492 3.734237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112350 0.6908774 0.5919548 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 337.3159447682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001994 -0.000169 -0.000856 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777586699E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000002131 0.000002353 -0.000001108 2 6 0.000003418 0.000001363 0.000003267 3 6 -0.000018888 0.000005918 -0.000005290 4 6 -0.000005837 -0.000006909 -0.000000724 5 6 0.000002233 0.000000326 0.000001551 6 6 -0.000000598 -0.000002487 -0.000000246 7 1 -0.000002701 -0.000006273 0.000006042 8 1 0.000000013 -0.000000042 -0.000000134 9 1 -0.000000070 -0.000000067 -0.000000093 10 6 0.000008592 -0.000007040 0.000002657 11 6 0.000006784 0.000001490 -0.000000586 12 1 -0.000000019 0.000000032 -0.000000016 13 1 -0.000000014 0.000000018 -0.000000021 14 1 -0.000000422 0.000000408 0.000001588 15 8 -0.000002219 0.000007031 -0.000001889 16 16 0.000008419 0.000002464 -0.000014312 17 8 0.000005253 -0.000001572 0.000002248 18 1 -0.000001404 0.000001626 0.000001138 19 1 -0.000000407 0.000001361 0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018888 RMS 0.000004654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047176 RMS 0.000010240 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04746 0.00558 0.00706 0.00864 0.01086 Eigenvalues --- 0.01509 0.01718 0.01960 0.02275 0.02296 Eigenvalues --- 0.02490 0.02674 0.02815 0.03042 0.03250 Eigenvalues --- 0.03494 0.06142 0.07545 0.07971 0.08856 Eigenvalues --- 0.09764 0.10354 0.10782 0.10943 0.11154 Eigenvalues --- 0.11233 0.13740 0.14800 0.14977 0.16389 Eigenvalues --- 0.19131 0.22099 0.25436 0.26236 0.26439 Eigenvalues --- 0.26639 0.27207 0.27435 0.27721 0.28042 Eigenvalues --- 0.30656 0.40229 0.41005 0.43338 0.45103 Eigenvalues --- 0.49175 0.61645 0.64086 0.67415 0.70947 Eigenvalues --- 0.89677 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69649 0.30890 -0.28576 0.25119 -0.23996 R18 R19 A29 R7 R9 1 -0.16597 0.16162 -0.14705 0.12368 0.11268 RFO step: Lambda0=5.030464999D-09 Lambda=-1.62250913D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012001 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00001 0.00000 0.00001 0.00001 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92632 0.00001 0.00000 -0.00031 -0.00031 3.92601 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17110 0.00000 0.00000 0.00002 0.00002 4.17111 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74753 R20 2.69827 0.00001 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 -0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11016 0.00003 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 -0.00002 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67300 0.00005 0.00000 0.00005 0.00005 1.67305 A24 2.13123 -0.00001 0.00000 -0.00002 -0.00002 2.13122 A25 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72908 -0.00003 0.00000 -0.00006 -0.00006 1.72902 A27 2.12822 0.00003 0.00000 0.00001 0.00001 2.12823 A28 1.87631 0.00002 0.00000 -0.00007 -0.00007 1.87624 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00594 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01005 D10 -3.02981 -0.00001 0.00000 -0.00002 -0.00002 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13132 -0.00001 0.00000 -0.00003 -0.00003 0.13129 D13 -0.01406 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00425 0.00001 0.00000 0.00002 0.00002 3.00427 D16 -0.00417 0.00001 0.00000 0.00002 0.00002 -0.00415 D17 -0.03354 0.00000 0.00000 -0.00005 -0.00005 -0.03359 D18 -2.77228 0.00001 0.00000 0.00003 0.00003 -2.77225 D19 -3.04821 -0.00001 0.00000 -0.00008 -0.00008 -3.04830 D20 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49623 D21 0.02952 -0.00001 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11424 0.00000 0.00000 0.00001 0.00001 -0.11423 D25 -0.39417 0.00000 0.00000 -0.00012 -0.00012 -0.39429 D26 1.07879 0.00003 0.00000 0.00010 0.00010 1.07889 D27 2.90374 0.00002 0.00000 0.00006 0.00006 2.90380 D28 2.88370 0.00000 0.00000 -0.00012 -0.00012 2.88358 D29 -1.92653 0.00002 0.00000 0.00010 0.00010 -1.92643 D30 -0.10157 0.00001 0.00000 0.00006 0.00006 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D33 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98829 -0.00001 0.00000 -0.00017 -0.00017 -0.98846 D36 3.13276 -0.00001 0.00000 -0.00016 -0.00016 3.13260 D37 -1.82066 0.00000 0.00000 0.00025 0.00025 -1.82041 D38 -1.33205 0.00000 0.00000 0.00020 0.00020 -1.33185 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.597313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2073 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1577 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8334 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9939 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0105 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1106 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3436 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.069 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.938 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.5045 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5761 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5952 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4567 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1751 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9216 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8397 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6498 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4321 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9479 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0937 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5455 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5843 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8101 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3722 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2237 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3819 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9457 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4965 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6246 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4939 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.3161 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -76.321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720957 -1.133118 -0.456305 2 6 0 -1.569638 -1.553354 0.119771 3 6 0 -0.586842 -0.608423 0.645198 4 6 0 -0.883724 0.814609 0.515995 5 6 0 -2.126960 1.201488 -0.141694 6 6 0 -3.008944 0.279195 -0.594739 7 1 0 0.882955 -2.102658 1.122205 8 1 0 -3.461428 -1.839552 -0.831946 9 1 0 -1.343938 -2.613384 0.228737 10 6 0 0.627644 -1.050748 1.104857 11 6 0 0.046584 1.761523 0.856868 12 1 0 -2.321470 2.269779 -0.243744 13 1 0 -3.944607 0.564258 -1.070449 14 1 0 0.869758 1.584563 1.539467 15 8 0 1.463443 1.182032 -0.547987 16 16 0 1.984262 -0.174374 -0.600710 17 8 0 3.253423 -0.661850 -0.164369 18 1 0 -0.059813 2.802038 0.573008 19 1 0 1.243947 -0.478566 1.790536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503386 1.458721 0.000000 6 C 1.448008 2.437286 2.862148 2.457023 1.354168 7 H 4.052145 2.705886 2.149553 3.463971 4.644826 8 H 1.090162 2.136948 3.458450 3.937776 3.391928 9 H 2.134631 1.089255 2.183232 3.470656 3.911980 10 C 3.695557 2.459889 1.371829 2.471953 3.770186 11 C 4.214576 3.760837 2.462250 1.370515 2.456636 12 H 3.432853 3.913278 3.476089 2.182163 1.090639 13 H 2.180729 3.397262 3.948825 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889855 3.232717 4.359569 17 O 6.000045 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631893 3.451698 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875244 0.000000 8 H 2.179471 4.770911 0.000000 9 H 3.437640 2.453198 2.491512 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303393 4.633347 2.882360 12 H 2.135005 5.590381 4.304891 5.002408 4.641325 13 H 1.087670 5.935110 2.463463 4.306829 5.314667 14 H 4.615534 3.710778 6.008938 4.923537 2.681859 15 O 4.562844 3.730374 5.784890 4.784336 2.900993 16 S 5.013768 2.810621 5.699283 4.208760 2.348915 17 O 6.347285 3.057829 6.849954 5.009865 2.942260 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792946 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591035 2.495359 0.000000 14 H 1.083914 3.719314 5.570529 0.000000 15 O 2.077718 3.949850 5.468237 2.207251 0.000000 16 S 3.102713 4.963933 5.993140 2.986024 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462818 4.774959 1.811186 2.490252 19 H 2.706179 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521638 2.809492 3.734237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112350 0.6908774 0.5919548 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142488 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221123 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543425 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852393 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638831 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821411 Mulliken charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204493 4 C -0.142488 5 C -0.069798 6 C -0.221123 7 H 0.176699 8 H 0.141276 9 H 0.160588 10 C -0.543425 11 C -0.089237 12 H 0.143327 13 H 0.154487 14 H 0.147607 15 O -0.638831 16 S 1.198154 17 O -0.633190 18 H 0.147767 19 H 0.178589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204493 4 C -0.142488 5 C 0.073529 6 C -0.066636 10 C -0.188137 11 C 0.206137 15 O -0.638831 16 S 1.198154 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5581 Z= -0.3799 Tot= 2.9008 N-N= 3.373159447682D+02 E-N=-6.031485244516D+02 KE=-3.430473834719D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7209568442,-1.13311787,-0.4 563047725|C,-1.5696380823,-1.5533540112,0.1197713337|C,-0.5868422784,- 0.6084229548,0.6451982395|C,-0.8837238351,0.8146094936,0.5159954449|C, -2.126960096,1.2014881532,-0.1416939472|C,-3.0089443136,0.2791948756,- 0.594739436|H,0.8829552024,-2.1026576459,1.1222045508|H,-3.4614282212, -1.8395517464,-0.8319459091|H,-1.3439379624,-2.6133837432,0.2287371769 |C,0.62764418,-1.0507482906,1.1048566882|C,0.0465843865,1.7615226202,0 .8568682888|H,-2.3214697637,2.2697791321,-0.2437436063|H,-3.9446074816 ,0.5642584796,-1.0704491984|H,0.8697579071,1.5845626716,1.5394671221|O ,1.4634425695,1.1820324958,-0.5479866521|S,1.9842617695,-0.1743742755, -0.6007101182|O,3.2534230718,-0.6618502447,-0.164369444|H,-0.059813271 3,2.802038378,0.5730077905|H,1.2439468231,-0.4785656274,1.7905359284|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=2.628e-009|RMSF= 4.654e-006|Dipole=-1.109151,0.2230289,-0.1501965|PG=C01 [X(C8H8O2S1)]| |@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:24:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7209568442,-1.13311787,-0.4563047725 C,0,-1.5696380823,-1.5533540112,0.1197713337 C,0,-0.5868422784,-0.6084229548,0.6451982395 C,0,-0.8837238351,0.8146094936,0.5159954449 C,0,-2.126960096,1.2014881532,-0.1416939472 C,0,-3.0089443136,0.2791948756,-0.594739436 H,0,0.8829552024,-2.1026576459,1.1222045508 H,0,-3.4614282212,-1.8395517464,-0.8319459091 H,0,-1.3439379624,-2.6133837432,0.2287371769 C,0,0.62764418,-1.0507482906,1.1048566882 C,0,0.0465843865,1.7615226202,0.8568682888 H,0,-2.3214697637,2.2697791321,-0.2437436063 H,0,-3.9446074816,0.5642584796,-1.0704491984 H,0,0.8697579071,1.5845626716,1.5394671221 O,0,1.4634425695,1.1820324958,-0.5479866521 S,0,1.9842617695,-0.1743742755,-0.6007101182 O,0,3.2534230718,-0.6618502447,-0.164369444 H,0,-0.0598132713,2.802038378,0.5730077905 H,0,1.2439468231,-0.4785656274,1.7905359284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2073 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1577 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9035 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6888 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8334 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9939 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.611 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0105 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8556 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1106 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3436 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.069 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.938 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 107.5045 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9852 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7705 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5761 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5952 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4567 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5242 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1751 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2389 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9216 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8397 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6498 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4321 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6913 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9479 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0937 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5455 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5843 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8101 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3722 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2237 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3819 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8198 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1701 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9457 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4965 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3877 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6246 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 179.4939 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -104.3161 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.321 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720957 -1.133118 -0.456305 2 6 0 -1.569638 -1.553354 0.119771 3 6 0 -0.586842 -0.608423 0.645198 4 6 0 -0.883724 0.814609 0.515995 5 6 0 -2.126960 1.201488 -0.141694 6 6 0 -3.008944 0.279195 -0.594739 7 1 0 0.882955 -2.102658 1.122205 8 1 0 -3.461428 -1.839552 -0.831946 9 1 0 -1.343938 -2.613384 0.228737 10 6 0 0.627644 -1.050748 1.104857 11 6 0 0.046584 1.761523 0.856868 12 1 0 -2.321470 2.269779 -0.243744 13 1 0 -3.944607 0.564258 -1.070449 14 1 0 0.869758 1.584563 1.539467 15 8 0 1.463443 1.182032 -0.547987 16 16 0 1.984262 -0.174374 -0.600710 17 8 0 3.253423 -0.661850 -0.164369 18 1 0 -0.059813 2.802038 0.573008 19 1 0 1.243947 -0.478566 1.790536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503386 1.458721 0.000000 6 C 1.448008 2.437286 2.862148 2.457023 1.354168 7 H 4.052145 2.705886 2.149553 3.463971 4.644826 8 H 1.090162 2.136948 3.458450 3.937776 3.391928 9 H 2.134631 1.089255 2.183232 3.470656 3.911980 10 C 3.695557 2.459889 1.371829 2.471953 3.770186 11 C 4.214576 3.760837 2.462250 1.370515 2.456636 12 H 3.432853 3.913278 3.476089 2.182163 1.090639 13 H 2.180729 3.397262 3.948825 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889855 3.232717 4.359569 17 O 6.000045 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631893 3.451698 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875244 0.000000 8 H 2.179471 4.770911 0.000000 9 H 3.437640 2.453198 2.491512 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303393 4.633347 2.882360 12 H 2.135005 5.590381 4.304891 5.002408 4.641325 13 H 1.087670 5.935110 2.463463 4.306829 5.314667 14 H 4.615534 3.710778 6.008938 4.923537 2.681859 15 O 4.562844 3.730374 5.784890 4.784336 2.900993 16 S 5.013768 2.810621 5.699283 4.208760 2.348915 17 O 6.347285 3.057829 6.849954 5.009865 2.942260 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792946 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591035 2.495359 0.000000 14 H 1.083914 3.719314 5.570529 0.000000 15 O 2.077718 3.949850 5.468237 2.207251 0.000000 16 S 3.102713 4.963933 5.993140 2.986024 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462818 4.774959 1.811186 2.490252 19 H 2.706179 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521638 2.809492 3.734237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112350 0.6908774 0.5919548 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 337.3159447682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777586580E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-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=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142488 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221123 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543425 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852393 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638831 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821411 Mulliken charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204493 4 C -0.142488 5 C -0.069798 6 C -0.221123 7 H 0.176699 8 H 0.141276 9 H 0.160588 10 C -0.543425 11 C -0.089237 12 H 0.143327 13 H 0.154487 14 H 0.147607 15 O -0.638831 16 S 1.198154 17 O -0.633190 18 H 0.147767 19 H 0.178589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204493 4 C -0.142488 5 C 0.073529 6 C -0.066636 10 C -0.188137 11 C 0.206137 15 O -0.638831 16 S 1.198154 17 O -0.633190 APT charges: 1 1 C 0.118562 2 C -0.407783 3 C 0.488848 4 C -0.429978 5 C 0.039107 6 C -0.438918 7 H 0.227739 8 H 0.172901 9 H 0.183923 10 C -0.885567 11 C 0.039165 12 H 0.161264 13 H 0.201001 14 H 0.129443 15 O -0.536294 16 S 1.399857 17 O -0.835881 18 H 0.185758 19 H 0.186836 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291463 2 C -0.223860 3 C 0.488848 4 C -0.429978 5 C 0.200372 6 C -0.237917 10 C -0.470992 11 C 0.354366 15 O -0.536294 16 S 1.399857 17 O -0.835881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5581 Z= -0.3799 Tot= 2.9008 N-N= 3.373159447682D+02 E-N=-6.031485244513D+02 KE=-3.430473834719D+01 Exact polarizability: 159.954 -11.126 117.260 17.460 0.062 47.187 Approx polarizability: 127.246 -14.938 106.600 18.817 -1.836 37.925 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 --- -351.3694 -2.1263 -1.4896 -0.7227 0.0344 0.3600 Low frequencies --- 0.6561 66.0831 95.9892 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2541173 37.4329188 41.2827865 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 -- -351.3694 66.0831 95.9892 Red. masses -- 7.2519 7.5121 5.8525 Frc consts -- 0.5275 0.0193 0.0318 IR Inten -- 33.3458 3.0375 0.9166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7630 158.3328 218.3076 Red. masses -- 4.9959 13.1344 5.5503 Frc consts -- 0.0342 0.1940 0.1559 IR Inten -- 3.9398 6.9576 38.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 0.05 -0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 -0.12 0.04 0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.04 -0.13 0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.08 0.17 -0.04 0.01 -0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2652 291.7786 303.9987 Red. masses -- 3.7023 10.5521 10.8820 Frc consts -- 0.1249 0.5293 0.5925 IR Inten -- 8.2767 42.1524 109.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0256 419.6324 436.5435 Red. masses -- 2.7377 2.6535 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6129 4.4516 8.3280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2517 489.3853 558.2111 Red. masses -- 2.8237 4.8023 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6003 0.5137 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.4866 712.6634 747.5095 Red. masses -- 1.4140 1.7385 1.1258 Frc consts -- 0.4170 0.5202 0.3706 IR Inten -- 21.3870 0.6547 7.5586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7920 822.3746 855.4586 Red. masses -- 1.2854 5.2314 2.8850 Frc consts -- 0.5015 2.0845 1.2439 IR Inten -- 51.7297 5.3825 28.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4045 897.8474 945.4654 Red. masses -- 4.4379 1.6029 1.5384 Frc consts -- 2.0870 0.7613 0.8102 IR Inten -- 84.2381 16.5789 6.3052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.06 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6282 962.5813 985.6942 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0090 1.4719 3.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5598 1058.0001 1106.3627 Red. masses -- 1.3832 1.2668 1.7930 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5208 19.8449 4.0112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9166 1178.5651 1194.4450 Red. masses -- 1.3699 11.5662 1.0587 Frc consts -- 1.0991 9.4656 0.8900 IR Inten -- 11.9642 266.7227 1.8167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4396 1301.9093 1322.5854 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1142 23.0251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6657 1382.1724 1448.0685 Red. masses -- 1.9046 1.9545 6.5208 Frc consts -- 2.0746 2.2000 8.0562 IR Inten -- 7.2049 14.5170 16.7657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 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 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7822 1651.1465 1658.8420 Red. masses -- 8.3371 9.6260 9.8551 Frc consts -- 12.1508 15.4621 15.9779 IR Inten -- 140.3509 98.3845 18.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2885 2707.7631 2709.9470 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6693 34.8044 63.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.07 0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8963 2746.8358 2756.4933 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5816 50.2053 71.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2336 2765.5657 2776.0250 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1442 209.3143 112.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 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 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 897.329862612.245363048.78190 X 0.99981 0.00228 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) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01123 0.69088 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.11 155.05 227.81 314.10 (Kelvin) 344.25 419.80 437.39 500.73 603.76 628.09 644.93 704.12 803.14 1017.91 1025.36 1075.50 1170.86 1183.21 1230.81 1285.41 1291.80 1360.31 1374.93 1384.94 1418.19 1497.13 1522.22 1591.81 1678.93 1695.69 1718.54 1829.32 1873.15 1902.90 1956.25 1988.64 2083.45 2262.88 2375.63 2386.70 2495.25 3895.86 3899.00 3947.85 3952.08 3965.97 3972.79 3979.03 3994.08 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857340D-44 -44.066847 -101.467665 Total V=0 0.400283D+17 16.602367 38.228362 Vib (Bot) 0.104652D-57 -57.980254 -133.504468 Vib (Bot) 1 0.312257D+01 0.494513 1.138658 Vib (Bot) 2 0.213966D+01 0.330344 0.760645 Vib (Bot) 3 0.190147D+01 0.279089 0.642627 Vib (Bot) 4 0.127749D+01 0.106358 0.244898 Vib (Bot) 5 0.906719D+00 -0.042527 -0.097923 Vib (Bot) 6 0.819787D+00 -0.086299 -0.198711 Vib (Bot) 7 0.654768D+00 -0.183912 -0.423474 Vib (Bot) 8 0.624169D+00 -0.204698 -0.471334 Vib (Bot) 9 0.530810D+00 -0.275061 -0.633351 Vib (Bot) 10 0.418554D+00 -0.378249 -0.870950 Vib (Bot) 11 0.397087D+00 -0.401114 -0.923600 Vib (Bot) 12 0.383111D+00 -0.416675 -0.959429 Vib (Bot) 13 0.338986D+00 -0.469818 -1.081796 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.488607D+03 2.688960 6.191559 Vib (V=0) 1 0.366235D+01 0.563760 1.298106 Vib (V=0) 2 0.269730D+01 0.430929 0.992251 Vib (V=0) 3 0.246611D+01 0.392012 0.902642 Vib (V=0) 4 0.187185D+01 0.272272 0.626930 Vib (V=0) 5 0.153544D+01 0.186233 0.428818 Vib (V=0) 6 0.146023D+01 0.164423 0.378597 Vib (V=0) 7 0.132385D+01 0.121837 0.280541 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122922D+01 0.089629 0.206379 Vib (V=0) 10 0.115206D+01 0.061477 0.141555 Vib (V=0) 11 0.113850D+01 0.056332 0.129709 Vib (V=0) 12 0.112990D+01 0.053040 0.122129 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956957D+06 5.980893 13.771514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002131 0.000002353 -0.000001109 2 6 0.000003417 0.000001363 0.000003268 3 6 -0.000018888 0.000005917 -0.000005291 4 6 -0.000005838 -0.000006909 -0.000000723 5 6 0.000002234 0.000000326 0.000001551 6 6 -0.000000598 -0.000002487 -0.000000246 7 1 -0.000002701 -0.000006273 0.000006042 8 1 0.000000013 -0.000000042 -0.000000134 9 1 -0.000000070 -0.000000067 -0.000000093 10 6 0.000008591 -0.000007040 0.000002657 11 6 0.000006784 0.000001490 -0.000000586 12 1 -0.000000019 0.000000032 -0.000000017 13 1 -0.000000014 0.000000018 -0.000000022 14 1 -0.000000422 0.000000408 0.000001588 15 8 -0.000002219 0.000007031 -0.000001890 16 16 0.000008419 0.000002463 -0.000014312 17 8 0.000005253 -0.000001571 0.000002249 18 1 -0.000001404 0.000001626 0.000001138 19 1 -0.000000407 0.000001361 0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018888 RMS 0.000004654 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 0.000047178 RMS 0.000010240 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 --- -0.04650 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06193 0.07603 0.07986 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13815 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22338 0.25544 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30890 0.40264 0.41083 0.43446 0.45177 Eigenvalues --- 0.49212 0.62211 0.64063 0.67300 0.70978 Eigenvalues --- 0.92333 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69510 0.31194 -0.28441 0.25505 -0.24067 R18 R19 A29 R7 R9 1 -0.16530 0.16016 -0.14712 0.12448 0.11178 Angle between quadratic step and forces= 78.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011562 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00001 0.00000 0.00001 0.00001 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92632 0.00001 0.00000 -0.00030 -0.00030 3.92602 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17110 0.00000 0.00000 0.00002 0.00002 4.17112 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74753 R20 2.69827 0.00001 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 -0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11016 0.00003 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 -0.00002 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67300 0.00005 0.00000 0.00005 0.00005 1.67305 A24 2.13123 -0.00001 0.00000 -0.00002 -0.00002 2.13122 A25 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72908 -0.00003 0.00000 -0.00005 -0.00005 1.72903 A27 2.12822 0.00003 0.00000 0.00001 0.00001 2.12823 A28 1.87631 0.00002 0.00000 -0.00007 -0.00007 1.87624 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02981 -0.00001 0.00000 -0.00002 -0.00002 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13132 -0.00001 0.00000 -0.00003 -0.00003 0.13130 D13 -0.01406 0.00000 0.00000 -0.00002 -0.00002 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00425 0.00001 0.00000 0.00002 0.00002 3.00427 D16 -0.00417 0.00001 0.00000 0.00002 0.00002 -0.00415 D17 -0.03354 0.00000 0.00000 -0.00005 -0.00005 -0.03359 D18 -2.77228 0.00001 0.00000 0.00002 0.00002 -2.77225 D19 -3.04821 -0.00001 0.00000 -0.00008 -0.00008 -3.04830 D20 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D21 0.02952 -0.00001 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11424 0.00000 0.00000 0.00001 0.00001 -0.11423 D25 -0.39417 0.00000 0.00000 -0.00011 -0.00011 -0.39428 D26 1.07879 0.00003 0.00000 0.00010 0.00010 1.07889 D27 2.90374 0.00002 0.00000 0.00006 0.00006 2.90380 D28 2.88370 0.00000 0.00000 -0.00011 -0.00011 2.88359 D29 -1.92653 0.00002 0.00000 0.00010 0.00010 -1.92643 D30 -0.10157 0.00001 0.00000 0.00006 0.00006 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98829 -0.00001 0.00000 -0.00017 -0.00017 -0.98845 D36 3.13276 -0.00001 0.00000 -0.00015 -0.00015 3.13261 D37 -1.82066 0.00000 0.00000 0.00024 0.00024 -1.82042 D38 -1.33205 0.00000 0.00000 0.00020 0.00020 -1.33185 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.432120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2073 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1577 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8334 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9939 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0105 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1106 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3436 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.069 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.938 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.5045 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5761 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5952 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4567 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1751 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9216 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8397 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6498 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4321 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9479 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0937 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5455 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5843 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8101 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3722 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2237 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3819 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9457 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4965 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6246 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4939 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.3161 -DE/DX = 0.0 ! ! 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:24:09 2018.