Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7528. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_ Napth_TS(1).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 2.70456 -1.15258 -0.46267 C 1.56126 -1.55843 0.13527 C 2.13389 1.19171 -0.1662 C 3.00015 0.25834 -0.62198 H 3.43567 -1.86678 -0.84166 H 1.33037 -2.61554 0.26112 H 2.33486 2.25739 -0.28217 H 3.93076 0.52948 -1.11556 O -1.48461 1.19414 -0.53931 S -1.98979 -0.1589 -0.60678 O -3.2485 -0.68694 -0.19851 C 0.89374 0.82393 0.5141 C 0.58854 -0.6011 0.66482 C -0.01463 1.78062 0.86335 H 0.1027 2.82046 0.5828 H -0.85079 1.61159 1.5314 C -0.61168 -1.03199 1.15349 H -0.8759 -2.08072 1.19118 H -1.24121 -0.43417 1.80286 Add virtual bond connecting atoms C14 and O9 Dist= 4.00D+00. Add virtual bond connecting atoms H16 and O9 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4503 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4639 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3525 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4615 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4458 calculate D2E/DX2 analytically ! ! R11 R(9,14) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(9,16) 2.2054 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4247 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4651 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3647 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3656 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0822 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.8474 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.604 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4279 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.692 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 116.8711 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3622 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 121.7805 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.855 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.2511 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.821 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.9278 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 122.2316 calculate D2E/DX2 analytically ! ! A14 A(10,9,16) 108.7455 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 129.9524 calculate D2E/DX2 analytically ! ! A16 A(3,12,13) 117.9954 calculate D2E/DX2 analytically ! ! A17 A(3,12,14) 120.4992 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 121.1219 calculate D2E/DX2 analytically ! ! A19 A(2,13,12) 117.4145 calculate D2E/DX2 analytically ! ! A20 A(2,13,17) 120.4691 calculate D2E/DX2 analytically ! ! A21 A(12,13,17) 121.788 calculate D2E/DX2 analytically ! ! A22 A(9,14,12) 95.6544 calculate D2E/DX2 analytically ! ! A23 A(9,14,15) 99.7705 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 122.3093 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 124.2012 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1385 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 122.1968 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.413 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.823 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9135 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -1.0409 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0939 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 178.9665 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.3133 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.6257 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.6938 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.3672 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 0.4733 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) 174.0092 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) 179.3948 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) -7.0693 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.5959 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.3405 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) 0.9815 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) -179.0821 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) -1.4967 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) -174.4675 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) 179.0559 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) 6.0851 calculate D2E/DX2 analytically ! ! D21 D(14,9,10,11) 106.5157 calculate D2E/DX2 analytically ! ! D22 D(16,9,10,11) 77.9652 calculate D2E/DX2 analytically ! ! D23 D(10,9,14,12) 54.5732 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,15) 178.7714 calculate D2E/DX2 analytically ! ! D25 D(3,12,13,2) 0.7576 calculate D2E/DX2 analytically ! ! D26 D(3,12,13,17) -172.6875 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,2) 173.6824 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,17) 0.2373 calculate D2E/DX2 analytically ! ! D29 D(3,12,14,9) 110.5416 calculate D2E/DX2 analytically ! ! D30 D(3,12,14,15) 5.2112 calculate D2E/DX2 analytically ! ! D31 D(3,12,14,16) -167.515 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,9) -62.207 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,15) -167.5374 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,16) 19.7365 calculate D2E/DX2 analytically ! ! D35 D(2,13,17,18) 1.5714 calculate D2E/DX2 analytically ! ! D36 D(2,13,17,19) 161.9038 calculate D2E/DX2 analytically ! ! D37 D(12,13,17,18) 174.8194 calculate D2E/DX2 analytically ! ! D38 D(12,13,17,19) -24.8482 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 2.704558 -1.152577 -0.462674 2 6 0 1.561255 -1.558430 0.135271 3 6 0 2.133892 1.191713 -0.166200 4 6 0 3.000154 0.258339 -0.621982 5 1 0 3.435666 -1.866776 -0.841664 6 1 0 1.330374 -2.615538 0.261123 7 1 0 2.334861 2.257385 -0.282172 8 1 0 3.930760 0.529477 -1.115562 9 8 0 -1.484609 1.194143 -0.539305 10 16 0 -1.989789 -0.158897 -0.606775 11 8 0 -3.248495 -0.686940 -0.198514 12 6 0 0.893743 0.823934 0.514098 13 6 0 0.588540 -0.601102 0.664823 14 6 0 -0.014632 1.780616 0.863345 15 1 0 0.102700 2.820456 0.582800 16 1 0 -0.850789 1.611594 1.531396 17 6 0 -0.611677 -1.031991 1.153485 18 1 0 -0.875903 -2.080717 1.191182 19 1 0 -1.241205 -0.434171 1.802856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352552 0.000000 3 C 2.430895 2.825258 0.000000 4 C 1.450324 2.438137 1.352529 0.000000 5 H 1.090061 2.136094 3.391935 2.180377 0.000000 6 H 2.133663 1.089322 3.914512 3.439071 2.491794 7 H 3.434690 3.915759 1.090640 2.134074 4.305056 8 H 2.181545 3.396836 2.137424 1.087734 2.462147 9 O 4.802300 4.160408 3.637686 4.582103 5.802564 10 S 4.800527 3.888346 4.361536 5.007379 5.692766 11 O 5.977076 4.899449 5.700918 6.333916 6.817893 12 C 2.853021 2.502946 1.461518 2.459175 3.942002 13 C 2.460266 1.463925 2.508565 2.865377 3.460861 14 C 4.213780 3.763342 2.454165 3.689506 5.302366 15 H 4.862887 4.637058 2.709160 4.051072 5.925192 16 H 4.925185 4.220921 3.459256 4.614986 6.008674 17 C 3.691060 2.456732 3.771548 4.226412 4.588951 18 H 4.051714 2.706930 4.648672 4.876737 4.771568 19 H 4.606276 3.449432 4.232252 4.934424 5.560482 6 7 8 9 10 6 H 0.000000 7 H 5.004952 0.000000 8 H 4.306784 2.495416 0.000000 9 O 4.804007 3.973028 5.486353 0.000000 10 S 4.220405 4.964512 5.982109 1.445848 0.000000 11 O 4.989669 6.312679 7.339097 2.601135 1.424727 12 C 3.476293 2.183037 3.459186 2.627408 3.246085 13 C 2.184318 3.481003 3.952014 2.995125 2.908657 14 C 4.636581 2.656997 4.587760 2.114760 3.134359 15 H 5.582176 2.459221 4.773580 2.534475 3.830162 16 H 4.923384 3.722155 5.571407 2.205401 3.000622 17 C 2.659980 4.643618 5.312296 2.929713 2.400000 18 H 2.453304 5.594543 5.936176 3.753640 2.857758 19 H 3.707873 4.937617 6.016228 2.862930 2.538203 11 12 13 14 15 11 O 0.000000 12 C 4.466396 0.000000 13 C 3.933898 1.465126 0.000000 14 C 4.204075 1.364683 2.464915 0.000000 15 H 4.913531 2.148620 3.456852 1.083393 0.000000 16 H 3.744975 2.167647 2.778244 1.083522 1.808403 17 C 2.983248 2.473775 1.365642 2.889879 3.959465 18 H 3.082704 3.468009 2.147302 3.969781 5.034808 19 H 2.845802 2.793157 2.161238 2.700452 3.726555 16 17 18 19 16 H 0.000000 17 C 2.681144 0.000000 18 H 3.708037 1.082156 0.000000 19 H 2.100302 1.084148 1.794075 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 2.704558 -1.152577 -0.462674 2 6 0 1.561255 -1.558430 0.135271 3 6 0 2.133892 1.191713 -0.166200 4 6 0 3.000154 0.258339 -0.621982 5 1 0 3.435666 -1.866776 -0.841664 6 1 0 1.330374 -2.615538 0.261123 7 1 0 2.334861 2.257385 -0.282172 8 1 0 3.930760 0.529477 -1.115562 9 8 0 -1.484609 1.194143 -0.539305 10 16 0 -1.989789 -0.158897 -0.606775 11 8 0 -3.248495 -0.686940 -0.198514 12 6 0 0.893743 0.823934 0.514098 13 6 0 0.588540 -0.601102 0.664823 14 6 0 -0.014632 1.780616 0.863345 15 1 0 0.102700 2.820456 0.582800 16 1 0 -0.850789 1.611594 1.531396 17 6 0 -0.611677 -1.031991 1.153485 18 1 0 -0.875903 -2.080717 1.191182 19 1 0 -1.241205 -0.434171 1.802856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752826 0.6888592 0.5913482 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 336.7929697343 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) = -0.396555617112E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.70D-09 Max=3.87D-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 -- -1.17202 -1.10103 -1.08529 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52012 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44328 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40165 -0.38209 -0.34442 -0.31413 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28303 0.29237 Alpha virt. eigenvalues -- 0.29781 0.30387 0.33471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061446 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.077562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.215419 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858408 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840218 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846179 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.631600 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.809811 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.623784 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123899 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.807623 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.116993 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850620 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.527408 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824461 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823746 Mulliken charges: 1 1 C -0.061446 2 C -0.253317 3 C -0.077562 4 C -0.215419 5 H 0.141592 6 H 0.159782 7 H 0.144079 8 H 0.153821 9 O -0.631600 10 S 1.190189 11 O -0.623784 12 C -0.123899 13 C 0.192377 14 C -0.116993 15 H 0.148414 16 H 0.149380 17 C -0.527408 18 H 0.175539 19 H 0.176254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080146 2 C -0.093535 3 C 0.066517 4 C -0.061598 9 O -0.631600 10 S 1.190189 11 O -0.623784 12 C -0.123899 13 C 0.192377 14 C 0.180801 17 C -0.175614 APT charges: 1 1 C -0.061446 2 C -0.253317 3 C -0.077562 4 C -0.215419 5 H 0.141592 6 H 0.159782 7 H 0.144079 8 H 0.153821 9 O -0.631600 10 S 1.190189 11 O -0.623784 12 C -0.123899 13 C 0.192377 14 C -0.116993 15 H 0.148414 16 H 0.149380 17 C -0.527408 18 H 0.175539 19 H 0.176254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080146 2 C -0.093535 3 C 0.066517 4 C -0.061598 9 O -0.631600 10 S 1.190189 11 O -0.623784 12 C -0.123899 13 C 0.192377 14 C 0.180801 17 C -0.175614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6228 Y= 0.5471 Z= -0.4661 Tot= 2.7195 N-N= 3.367929697343D+02 E-N=-6.021002594338D+02 KE=-3.430471395496D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.489 15.055 106.263 -21.657 -1.727 37.302 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 -0.000005778 -0.000020929 0.000005148 2 6 -0.000004543 0.000014358 0.000000087 3 6 -0.000007334 -0.000023400 0.000005054 4 6 0.000003205 0.000023293 -0.000005773 5 1 -0.000000612 0.000004508 -0.000006651 6 1 -0.000001087 -0.000000593 0.000007235 7 1 0.000001198 0.000006149 0.000006708 8 1 0.000001280 -0.000005617 0.000001763 9 8 -0.002621075 -0.001023438 -0.002503743 10 16 -0.001007360 0.000616739 -0.001289444 11 8 0.000000322 0.000003583 0.000005028 12 6 0.000003940 0.000032903 -0.000008434 13 6 -0.000039327 -0.000033822 0.000027702 14 6 0.002635555 0.001025520 0.002488252 15 1 -0.000007540 0.000000026 0.000003916 16 1 -0.000005774 0.000003528 0.000004423 17 6 0.001067069 -0.000627737 0.001242662 18 1 -0.000005903 0.000009403 0.000007619 19 1 -0.000006236 -0.000004474 0.000008447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635555 RMS 0.000778183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004674506 RMS 0.001012751 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 --- -0.02537 0.00432 0.00605 0.00841 0.01060 Eigenvalues --- 0.01407 0.01760 0.01880 0.02219 0.02268 Eigenvalues --- 0.02338 0.02629 0.02812 0.03046 0.03155 Eigenvalues --- 0.03385 0.05918 0.07333 0.08011 0.08730 Eigenvalues --- 0.09338 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13289 0.14755 0.14905 0.16334 Eigenvalues --- 0.18002 0.21302 0.25427 0.26232 0.26411 Eigenvalues --- 0.26590 0.27266 0.27446 0.27677 0.28033 Eigenvalues --- 0.32048 0.39876 0.40530 0.43823 0.44714 Eigenvalues --- 0.49339 0.61208 0.64566 0.68598 0.71114 Eigenvalues --- 0.85111 Eigenvectors required to have negative eigenvalues: R11 D38 D34 D36 D31 1 0.70180 0.32775 -0.30105 0.26112 -0.24575 R12 A15 D23 R10 A14 1 0.16989 0.13303 -0.12990 -0.12288 0.09268 RFO step: Lambda0=7.796938101D-04 Lambda=-2.16740281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03190740 RMS(Int)= 0.00073446 Iteration 2 RMS(Cart)= 0.00098733 RMS(Int)= 0.00015152 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55595 -0.00012 0.00000 0.00349 0.00349 2.55944 R2 2.74072 -0.00019 0.00000 -0.00481 -0.00482 2.73589 R3 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R4 2.05852 0.00000 0.00000 -0.00018 -0.00018 2.05834 R5 2.76642 0.00006 0.00000 -0.00576 -0.00576 2.76066 R6 2.55591 -0.00008 0.00000 0.00340 0.00340 2.55931 R7 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R8 2.76187 0.00010 0.00000 -0.00591 -0.00590 2.75597 R9 2.05552 0.00000 0.00000 -0.00017 -0.00017 2.05534 R10 2.73226 -0.00017 0.00000 0.01708 0.01708 2.74934 R11 3.99632 0.00438 0.00000 -0.09516 -0.09512 3.90120 R12 4.16760 0.00071 0.00000 0.00086 0.00074 4.16835 R13 2.69234 0.00000 0.00000 0.00678 0.00678 2.69913 R14 2.76869 0.00075 0.00000 -0.01240 -0.01239 2.75630 R15 2.57888 0.00078 0.00000 0.01246 0.01246 2.59134 R16 2.58069 -0.00028 0.00000 0.01278 0.01278 2.59347 R17 2.04732 0.00000 0.00000 0.00095 0.00095 2.04826 R18 2.04756 0.00005 0.00000 0.00071 0.00087 2.04843 R19 2.04498 -0.00001 0.00000 0.00084 0.00084 2.04582 R20 2.04874 0.00001 0.00000 0.00194 0.00194 2.05068 A1 2.10919 -0.00004 0.00000 -0.00039 -0.00040 2.10879 A2 2.12239 0.00002 0.00000 -0.00146 -0.00146 2.12093 A3 2.05161 0.00001 0.00000 0.00185 0.00185 2.05346 A4 2.11932 -0.00012 0.00000 -0.00092 -0.00092 2.11839 A5 2.12393 0.00023 0.00000 -0.00160 -0.00160 2.12233 A6 2.03978 -0.00011 0.00000 0.00251 0.00250 2.04229 A7 2.11817 -0.00016 0.00000 -0.00102 -0.00103 2.11714 A8 2.12547 0.00032 0.00000 -0.00181 -0.00181 2.12367 A9 2.03950 -0.00016 0.00000 0.00282 0.00282 2.04232 A10 2.09878 -0.00001 0.00000 -0.00141 -0.00142 2.09736 A11 2.05636 0.00000 0.00000 0.00232 0.00233 2.05869 A12 2.12804 0.00001 0.00000 -0.00091 -0.00091 2.12713 A13 2.13334 0.00288 0.00000 -0.00484 -0.00513 2.12821 A14 1.89797 0.00213 0.00000 -0.02966 -0.02927 1.86869 A15 2.26810 -0.00001 0.00000 -0.02448 -0.02448 2.24362 A16 2.05941 -0.00038 0.00000 0.00334 0.00333 2.06274 A17 2.10311 -0.00167 0.00000 -0.00036 -0.00040 2.10270 A18 2.11398 0.00211 0.00000 -0.00450 -0.00454 2.10943 A19 2.04927 -0.00011 0.00000 0.00179 0.00178 2.05105 A20 2.10258 -0.00081 0.00000 0.00056 0.00053 2.10311 A21 2.12560 0.00098 0.00000 -0.00355 -0.00358 2.12202 A22 1.66948 0.00467 0.00000 0.00352 0.00346 1.67294 A23 1.74132 -0.00299 0.00000 -0.01612 -0.01613 1.72519 A24 2.13470 -0.00050 0.00000 -0.00422 -0.00436 2.13034 A25 2.16772 -0.00020 0.00000 -0.00306 -0.00328 2.16444 A26 1.97464 0.00065 0.00000 0.00372 0.00355 1.97819 A27 2.13274 0.00001 0.00000 -0.00688 -0.00751 2.12523 A28 2.15396 0.00000 0.00000 -0.00758 -0.00821 2.14576 A29 1.95168 -0.00001 0.00000 -0.00391 -0.00458 1.94710 D1 -3.14008 0.00037 0.00000 -0.00134 -0.00134 -3.14142 D2 -0.01817 0.00019 0.00000 -0.00253 -0.00253 -0.02070 D3 0.00164 0.00014 0.00000 -0.00052 -0.00052 0.00112 D4 3.12355 -0.00004 0.00000 -0.00171 -0.00171 3.12184 D5 0.00547 -0.00015 0.00000 -0.00089 -0.00089 0.00458 D6 -3.13506 -0.00019 0.00000 0.00015 0.00015 -3.13491 D7 -3.13625 0.00006 0.00000 -0.00168 -0.00168 -3.13793 D8 0.00641 0.00003 0.00000 -0.00064 -0.00064 0.00577 D9 0.00826 0.00012 0.00000 0.00271 0.00272 0.01098 D10 3.03703 0.00075 0.00000 -0.00934 -0.00936 3.02768 D11 3.13103 -0.00006 0.00000 0.00154 0.00154 3.13257 D12 -0.12338 0.00058 0.00000 -0.01052 -0.01053 -0.13391 D13 -3.13454 -0.00002 0.00000 0.00213 0.00213 -3.13241 D14 0.00594 0.00002 0.00000 0.00105 0.00105 0.00699 D15 0.01713 -0.00020 0.00000 0.00399 0.00400 0.02113 D16 -3.12557 -0.00016 0.00000 0.00291 0.00291 -3.12266 D17 -0.02612 0.00050 0.00000 -0.00371 -0.00372 -0.02985 D18 -3.04503 -0.00014 0.00000 0.01055 0.01057 -3.03447 D19 3.12511 0.00033 0.00000 -0.00190 -0.00192 3.12320 D20 0.10621 -0.00031 0.00000 0.01235 0.01237 0.11858 D21 1.85905 -0.00006 0.00000 -0.05376 -0.05415 1.80490 D22 1.36075 0.00005 0.00000 -0.04066 -0.04027 1.32048 D23 0.95248 0.00043 0.00000 0.05362 0.05370 1.00618 D24 3.12015 0.00049 0.00000 0.04638 0.04634 -3.11670 D25 0.01322 -0.00045 0.00000 0.00036 0.00036 0.01358 D26 -3.01396 -0.00097 0.00000 0.01229 0.01229 -3.00168 D27 3.03133 -0.00009 0.00000 -0.01368 -0.01368 3.01765 D28 0.00414 -0.00061 0.00000 -0.00175 -0.00175 0.00239 D29 1.92932 -0.00156 0.00000 -0.00678 -0.00681 1.92251 D30 0.09095 -0.00098 0.00000 0.01156 0.01158 0.10253 D31 -2.92369 -0.00038 0.00000 0.04800 0.04806 -2.87563 D32 -1.08572 -0.00203 0.00000 0.00735 0.00730 -1.07842 D33 -2.92408 -0.00145 0.00000 0.02570 0.02569 -2.89839 D34 0.34447 -0.00085 0.00000 0.06214 0.06216 0.40663 D35 0.02743 -0.00029 0.00000 0.00659 0.00648 0.03391 D36 2.82575 -0.00030 0.00000 -0.06243 -0.06233 2.76342 D37 3.05117 0.00029 0.00000 -0.00563 -0.00573 3.04545 D38 -0.43368 0.00029 0.00000 -0.07466 -0.07454 -0.50823 Item Value Threshold Converged? Maximum Force 0.004675 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.163033 0.001800 NO RMS Displacement 0.032085 0.001200 NO Predicted change in Energy= 2.920947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714726 -1.148718 -0.455500 2 6 0 1.564287 -1.557773 0.130638 3 6 0 2.132557 1.191349 -0.161845 4 6 0 3.008442 0.260532 -0.609739 5 1 0 3.449923 -1.862507 -0.827631 6 1 0 1.334310 -2.615574 0.251420 7 1 0 2.331158 2.257652 -0.276025 8 1 0 3.942947 0.536674 -1.092865 9 8 0 -1.447184 1.183924 -0.549627 10 16 0 -1.989044 -0.166099 -0.572433 11 8 0 -3.261937 -0.622227 -0.112241 12 6 0 0.891564 0.816436 0.506206 13 6 0 0.589119 -0.602987 0.651783 14 6 0 -0.035600 1.770819 0.837758 15 1 0 0.072464 2.806711 0.537633 16 1 0 -0.852201 1.607672 1.531709 17 6 0 -0.626657 -1.034511 1.119940 18 1 0 -0.886770 -2.085053 1.146907 19 1 0 -1.232700 -0.455802 1.809442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354398 0.000000 3 C 2.429211 2.822436 0.000000 4 C 1.447772 2.437207 1.354327 0.000000 5 H 1.090180 2.136999 3.391867 2.179376 0.000000 6 H 2.134702 1.089229 3.911604 3.437485 2.491441 7 H 3.432592 3.912918 1.090633 2.135079 4.304836 8 H 2.180666 3.397306 2.138436 1.087641 2.463634 9 O 4.771957 4.128998 3.600691 4.550700 5.774053 10 S 4.806732 3.880364 4.358766 5.015803 5.703095 11 O 6.009619 4.922060 5.691404 6.351726 6.862881 12 C 2.847917 2.496093 1.458395 2.456733 3.937139 13 C 2.458069 1.460877 2.502765 2.861858 3.458216 14 C 4.214321 3.760210 2.456806 3.693563 5.303154 15 H 4.859349 4.630324 2.709732 4.052093 5.922227 16 H 4.926423 4.221665 3.456910 4.615750 6.009733 17 C 3.695930 2.460236 3.769706 4.228815 4.593160 18 H 4.051568 2.705274 4.643703 4.874449 4.770244 19 H 4.603506 3.443234 4.233679 4.934862 5.555172 6 7 8 9 10 6 H 0.000000 7 H 5.002022 0.000000 8 H 4.306826 2.495367 0.000000 9 O 4.776460 3.937463 5.455964 0.000000 10 S 4.209910 4.962516 5.996103 1.454887 0.000000 11 O 5.023063 6.293110 7.363085 2.597464 1.428316 12 C 3.469817 2.182067 3.456332 2.592214 3.229047 13 C 2.183141 3.475454 3.948517 2.963607 2.887300 14 C 4.632589 2.660650 4.591214 2.064426 3.091316 15 H 5.574526 2.462763 4.774120 2.474854 3.784133 16 H 4.925015 3.718084 5.570356 2.205794 2.977598 17 C 2.664485 4.640659 5.314735 2.895198 2.339736 18 H 2.452865 5.589175 5.934324 3.725387 2.802414 19 H 3.698863 4.940960 6.016288 2.880958 2.515813 11 12 13 14 15 11 O 0.000000 12 C 4.438896 0.000000 13 C 3.926160 1.458571 0.000000 14 C 4.127762 1.371279 2.461669 0.000000 15 H 4.826819 2.152465 3.450508 1.083894 0.000000 16 H 3.671763 2.172193 2.781849 1.083984 1.811322 17 C 2.938187 2.471370 1.372405 2.880772 3.947510 18 H 3.060512 3.462891 2.149399 3.960785 5.022022 19 H 2.799708 2.798127 2.163530 2.708332 3.736970 16 17 18 19 16 H 0.000000 17 C 2.683570 0.000000 18 H 3.712881 1.082601 0.000000 19 H 2.116563 1.085175 1.792507 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 2.723309 -1.133517 -0.450236 2 6 0 1.568999 -1.554412 0.119685 3 6 0 2.127687 1.200396 -0.135356 4 6 0 3.012156 0.278709 -0.585257 5 1 0 3.465367 -1.839694 -0.823272 6 1 0 1.342628 -2.614546 0.225947 7 1 0 2.322580 2.268817 -0.235230 8 1 0 3.950127 0.564554 -1.055859 9 8 0 -1.447979 1.181686 -0.558721 10 16 0 -1.983475 -0.170358 -0.602503 11 8 0 -3.258774 -0.637402 -0.160273 12 6 0 0.881865 0.812292 0.515964 13 6 0 0.584421 -0.610044 0.642120 14 6 0 -0.052836 1.758667 0.849300 15 1 0 0.053499 2.798437 0.562252 16 1 0 -0.875505 1.583882 1.533177 17 6 0 -0.633955 -1.052326 1.093166 18 1 0 -0.889565 -2.104247 1.105408 19 1 0 -1.249390 -0.484332 1.783258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218638 0.6912399 0.5922007 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 337.4760895283 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_Napth_TS(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004048 0.002119 -0.000867 Ang= -0.53 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) = -0.374279598861E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.000237973 0.000276456 -0.000113800 2 6 -0.000298383 0.000097734 0.000264538 3 6 -0.000299906 0.000067748 0.000243915 4 6 0.000088846 -0.000368995 -0.000035860 5 1 -0.000005833 0.000002752 -0.000008073 6 1 -0.000004456 -0.000000805 -0.000009187 7 1 -0.000000760 -0.000001892 -0.000003295 8 1 -0.000002005 -0.000000304 -0.000006752 9 8 0.000750206 0.001125195 0.000632663 10 16 0.000169924 -0.000987892 0.000042340 11 8 -0.000082663 -0.000064964 0.000118809 12 6 0.000794444 -0.000987453 -0.000311533 13 6 0.001063124 0.000536859 -0.000523938 14 6 -0.001315996 0.000351952 -0.000542604 15 1 0.000054035 0.000068713 0.000032333 16 1 0.000073266 -0.000012522 0.000145801 17 6 -0.001325629 -0.000011125 -0.000206226 18 1 0.000023155 -0.000076359 0.000072567 19 1 0.000080658 -0.000015101 0.000208304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325629 RMS 0.000445615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001298071 RMS 0.000350649 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 --- -0.03639 0.00521 0.00665 0.00841 0.01061 Eigenvalues --- 0.01420 0.01760 0.01890 0.02219 0.02269 Eigenvalues --- 0.02344 0.02649 0.02812 0.03046 0.03166 Eigenvalues --- 0.03390 0.05918 0.07334 0.08021 0.08726 Eigenvalues --- 0.09338 0.10349 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13294 0.14755 0.14905 0.16331 Eigenvalues --- 0.17995 0.21304 0.25423 0.26231 0.26411 Eigenvalues --- 0.26590 0.27263 0.27446 0.27675 0.28033 Eigenvalues --- 0.31958 0.39875 0.40527 0.43792 0.44715 Eigenvalues --- 0.49340 0.61186 0.64566 0.68594 0.71109 Eigenvalues --- 0.85107 Eigenvectors required to have negative eigenvalues: R11 D38 D34 D36 D31 1 -0.69358 -0.32691 0.29751 -0.26442 0.24610 R12 A15 R10 D23 R16 1 -0.15625 -0.14201 0.13781 0.12093 0.10446 RFO step: Lambda0=6.983160820D-05 Lambda=-3.42049109D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928273 RMS(Int)= 0.00007248 Iteration 2 RMS(Cart)= 0.00010853 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55944 0.00025 0.00000 -0.00037 -0.00037 2.55907 R2 2.73589 -0.00018 0.00000 0.00056 0.00056 2.73646 R3 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R4 2.05834 0.00000 0.00000 0.00006 0.00006 2.05840 R5 2.76066 -0.00025 0.00000 0.00061 0.00061 2.76126 R6 2.55931 0.00022 0.00000 -0.00038 -0.00038 2.55893 R7 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R8 2.75597 -0.00027 0.00000 0.00073 0.00073 2.75670 R9 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R10 2.74934 0.00094 0.00000 -0.00228 -0.00228 2.74706 R11 3.90120 -0.00107 0.00000 0.02913 0.02914 3.93034 R12 4.16835 -0.00001 0.00000 0.00354 0.00352 4.17187 R13 2.69913 0.00013 0.00000 -0.00103 -0.00103 2.69809 R14 2.75630 -0.00059 0.00000 0.00191 0.00191 2.75821 R15 2.59134 0.00068 0.00000 -0.00174 -0.00174 2.58960 R16 2.59347 0.00114 0.00000 -0.00146 -0.00146 2.59200 R17 2.04826 0.00006 0.00000 -0.00024 -0.00024 2.04802 R18 2.04843 -0.00005 0.00000 -0.00019 -0.00017 2.04826 R19 2.04582 0.00007 0.00000 -0.00005 -0.00005 2.04577 R20 2.05068 0.00008 0.00000 -0.00027 -0.00027 2.05041 A1 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A2 2.12093 0.00002 0.00000 0.00020 0.00020 2.12113 A3 2.05346 0.00002 0.00000 -0.00020 -0.00020 2.05326 A4 2.11839 0.00004 0.00000 0.00008 0.00008 2.11848 A5 2.12233 -0.00007 0.00000 0.00021 0.00021 2.12254 A6 2.04229 0.00004 0.00000 -0.00029 -0.00029 2.04200 A7 2.11714 0.00006 0.00000 0.00012 0.00012 2.11726 A8 2.12367 -0.00013 0.00000 0.00026 0.00026 2.12392 A9 2.04232 0.00007 0.00000 -0.00038 -0.00038 2.04194 A10 2.09736 -0.00005 0.00000 0.00027 0.00027 2.09763 A11 2.05869 0.00002 0.00000 -0.00033 -0.00033 2.05837 A12 2.12713 0.00003 0.00000 0.00005 0.00005 2.12719 A13 2.12821 -0.00086 0.00000 0.00005 0.00003 2.12824 A14 1.86869 -0.00056 0.00000 0.00918 0.00922 1.87791 A15 2.24362 0.00002 0.00000 0.00391 0.00391 2.24753 A16 2.06274 0.00022 0.00000 -0.00058 -0.00058 2.06216 A17 2.10270 0.00067 0.00000 0.00036 0.00035 2.10306 A18 2.10943 -0.00090 0.00000 0.00080 0.00080 2.11023 A19 2.05105 0.00006 0.00000 -0.00014 -0.00014 2.05091 A20 2.10311 0.00028 0.00000 -0.00012 -0.00013 2.10298 A21 2.12202 -0.00035 0.00000 0.00066 0.00066 2.12268 A22 1.67294 -0.00130 0.00000 0.00051 0.00050 1.67344 A23 1.72519 0.00080 0.00000 0.00427 0.00427 1.72946 A24 2.13034 0.00031 0.00000 0.00109 0.00108 2.13142 A25 2.16444 -0.00011 0.00000 -0.00012 -0.00012 2.16432 A26 1.97819 -0.00018 0.00000 0.00000 0.00000 1.97818 A27 2.12523 -0.00001 0.00000 0.00143 0.00141 2.12664 A28 2.14576 -0.00008 0.00000 0.00110 0.00108 2.14684 A29 1.94710 0.00001 0.00000 0.00108 0.00106 1.94816 D1 -3.14142 -0.00007 0.00000 0.00019 0.00019 -3.14124 D2 -0.02070 -0.00003 0.00000 0.00067 0.00067 -0.02003 D3 0.00112 -0.00002 0.00000 0.00006 0.00006 0.00118 D4 3.12184 0.00002 0.00000 0.00055 0.00055 3.12239 D5 0.00458 0.00003 0.00000 0.00027 0.00027 0.00485 D6 -3.13491 0.00004 0.00000 0.00004 0.00004 -3.13487 D7 -3.13793 -0.00002 0.00000 0.00040 0.00040 -3.13753 D8 0.00577 0.00000 0.00000 0.00016 0.00016 0.00593 D9 0.01098 -0.00003 0.00000 -0.00104 -0.00104 0.00994 D10 3.02768 -0.00013 0.00000 0.00252 0.00251 3.03019 D11 3.13257 0.00001 0.00000 -0.00057 -0.00057 3.13200 D12 -0.13391 -0.00009 0.00000 0.00298 0.00298 -0.13093 D13 -3.13241 0.00002 0.00000 -0.00051 -0.00051 -3.13292 D14 0.00699 0.00000 0.00000 -0.00027 -0.00027 0.00673 D15 0.02113 0.00004 0.00000 -0.00081 -0.00081 0.02032 D16 -3.12266 0.00002 0.00000 -0.00056 -0.00056 -3.12322 D17 -0.02985 -0.00011 0.00000 0.00041 0.00041 -0.02943 D18 -3.03447 0.00007 0.00000 -0.00442 -0.00442 -3.03888 D19 3.12320 -0.00008 0.00000 0.00013 0.00013 3.12333 D20 0.11858 0.00010 0.00000 -0.00470 -0.00470 0.11388 D21 1.80490 -0.00006 0.00000 0.01717 0.01712 1.82201 D22 1.32048 -0.00012 0.00000 0.01200 0.01205 1.33253 D23 1.00618 -0.00052 0.00000 -0.02170 -0.02170 0.98447 D24 -3.11670 -0.00035 0.00000 -0.01947 -0.01947 -3.13617 D25 0.01358 0.00010 0.00000 0.00049 0.00049 0.01408 D26 -3.00168 0.00015 0.00000 -0.00304 -0.00304 -3.00472 D27 3.01765 0.00004 0.00000 0.00531 0.00531 3.02296 D28 0.00239 0.00010 0.00000 0.00177 0.00177 0.00416 D29 1.92251 0.00038 0.00000 0.00455 0.00455 1.92705 D30 0.10253 0.00020 0.00000 -0.00124 -0.00124 0.10129 D31 -2.87563 0.00011 0.00000 -0.00898 -0.00897 -2.88460 D32 -1.07842 0.00047 0.00000 -0.00030 -0.00031 -1.07873 D33 -2.89839 0.00030 0.00000 -0.00609 -0.00610 -2.90449 D34 0.40663 0.00020 0.00000 -0.01383 -0.01383 0.39281 D35 0.03391 0.00011 0.00000 -0.00078 -0.00079 0.03312 D36 2.76342 -0.00014 0.00000 0.01040 0.01040 2.77382 D37 3.04545 0.00003 0.00000 0.00286 0.00285 3.04830 D38 -0.50823 -0.00022 0.00000 0.01404 0.01404 -0.49418 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.045517 0.001800 NO RMS Displacement 0.009275 0.001200 NO Predicted change in Energy= 1.786138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712102 -1.149831 -0.457072 2 6 0 1.562490 -1.557388 0.131279 3 6 0 2.133492 1.191380 -0.163203 4 6 0 3.007067 0.259339 -0.612452 5 1 0 3.446022 -1.864360 -0.830234 6 1 0 1.331622 -2.614905 0.253111 7 1 0 2.333361 2.257405 -0.277824 8 1 0 3.941050 0.533975 -1.097511 9 8 0 -1.462131 1.188395 -0.544930 10 16 0 -1.988004 -0.166308 -0.582613 11 8 0 -3.255340 -0.646314 -0.133196 12 6 0 0.892537 0.818664 0.506993 13 6 0 0.588511 -0.601383 0.653313 14 6 0 -0.029720 1.774378 0.844523 15 1 0 0.080739 2.811383 0.549621 16 1 0 -0.849582 1.608948 1.533934 17 6 0 -0.624843 -1.032028 1.126268 18 1 0 -0.886028 -2.082182 1.156640 19 1 0 -1.233941 -0.448650 1.808884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354204 0.000000 3 C 2.429489 2.822851 0.000000 4 C 1.448070 2.437301 1.354126 0.000000 5 H 1.090157 2.136922 3.391934 2.179497 0.000000 6 H 2.134602 1.089259 3.912048 3.437673 2.491514 7 H 3.432904 3.913343 1.090639 2.134976 4.304895 8 H 2.180752 3.397245 2.138312 1.087673 2.463433 9 O 4.785314 4.140641 3.615830 4.565242 5.787113 10 S 4.803547 3.879529 4.359581 5.013262 5.698538 11 O 5.997398 4.910345 5.693639 6.345679 6.846734 12 C 2.848721 2.497122 1.458783 2.457079 3.937903 13 C 2.458330 1.461198 2.503530 2.862240 3.458525 14 C 4.214586 3.760919 2.456600 3.693263 5.303396 15 H 4.860938 4.632143 2.710410 4.052991 5.923825 16 H 4.925500 4.220333 3.457364 4.615426 6.008775 17 C 3.695408 2.459762 3.770237 4.228657 4.592670 18 H 4.052146 2.705922 4.644965 4.875305 4.770931 19 H 4.604070 3.444370 4.233017 4.934599 5.556189 6 7 8 9 10 6 H 0.000000 7 H 5.002477 0.000000 8 H 4.306825 2.495348 0.000000 9 O 4.786127 3.952200 5.470647 0.000000 10 S 4.208797 4.964018 5.992428 1.453679 0.000000 11 O 5.006477 6.299688 7.356019 2.598323 1.427768 12 C 3.470828 2.182174 3.456720 2.605322 3.233408 13 C 2.183265 3.476231 3.948916 2.973924 2.890541 14 C 4.633447 2.660287 4.590982 2.079845 3.104489 15 H 5.576489 2.462897 4.775105 2.492504 3.798459 16 H 4.923321 3.719420 5.570478 2.207658 2.987860 17 C 2.663768 4.641423 5.314596 2.902452 2.351159 18 H 2.453188 5.590543 5.935163 3.731476 2.812459 19 H 3.700704 4.939911 6.016080 2.876182 2.523407 11 12 13 14 15 11 O 0.000000 12 C 4.445322 0.000000 13 C 3.923749 1.459581 0.000000 14 C 4.149736 1.370356 2.462319 0.000000 15 H 4.852971 2.152153 3.451892 1.083765 0.000000 16 H 3.695024 2.171206 2.780138 1.083895 1.811137 17 C 2.941860 2.472044 1.371630 2.882614 3.949958 18 H 3.055984 3.464138 2.149505 3.962795 5.024947 19 H 2.810125 2.796948 2.163332 2.705918 3.733890 16 17 18 19 16 H 0.000000 17 C 2.681688 0.000000 18 H 3.710542 1.082574 0.000000 19 H 2.111170 1.085033 1.793013 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 2.717632 -1.140750 -0.451326 2 6 0 1.564735 -1.555465 0.125482 3 6 0 2.130912 1.196798 -0.144663 4 6 0 3.010156 0.270250 -0.594212 5 1 0 3.456111 -1.850698 -0.824240 6 1 0 1.335662 -2.614417 0.237867 7 1 0 2.328913 2.264128 -0.250005 8 1 0 3.947004 0.550755 -1.070305 9 8 0 -1.461767 1.187662 -0.553081 10 16 0 -1.983900 -0.168033 -0.604563 11 8 0 -3.253305 -0.654469 -0.168085 12 6 0 0.885980 0.816097 0.513562 13 6 0 0.584491 -0.605736 0.647243 14 6 0 -0.041178 1.767015 0.851210 15 1 0 0.068824 2.806424 0.564721 16 1 0 -0.865699 1.594500 1.533289 17 6 0 -0.631233 -1.042851 1.108018 18 1 0 -0.889966 -2.093847 1.128778 19 1 0 -1.246851 -0.466007 1.790339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090876 0.6908970 0.5919718 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 337.2914480920 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_Napth_TS(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001713 -0.000516 0.000375 Ang= 0.21 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) = -0.372813086528E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.000026831 -0.000033106 0.000013468 2 6 0.000034078 -0.000011602 -0.000032516 3 6 0.000042453 -0.000006133 -0.000034540 4 6 -0.000010180 0.000046963 0.000004820 5 1 0.000001780 -0.000000659 0.000000247 6 1 -0.000000657 -0.000000384 0.000000213 7 1 -0.000000817 0.000001358 -0.000000438 8 1 0.000000476 -0.000000334 -0.000000143 9 8 -0.000104583 -0.000146077 -0.000131298 10 16 -0.000033716 0.000123733 0.000048756 11 8 -0.000032229 0.000007833 -0.000045801 12 6 -0.000129726 0.000134683 0.000020177 13 6 -0.000087963 -0.000067019 0.000052844 14 6 0.000235148 -0.000022138 0.000139988 15 1 -0.000006892 -0.000012438 -0.000006984 16 1 -0.000032848 -0.000003915 -0.000035442 17 6 0.000188393 -0.000020130 0.000048175 18 1 -0.000004952 -0.000000072 0.000002436 19 1 -0.000030933 0.000009439 -0.000043961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235148 RMS 0.000066341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267475 RMS 0.000068240 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04302 0.00548 0.00754 0.00844 0.01061 Eigenvalues --- 0.01420 0.01758 0.01888 0.02221 0.02269 Eigenvalues --- 0.02347 0.02647 0.02812 0.03050 0.03216 Eigenvalues --- 0.03387 0.05958 0.07336 0.08035 0.08728 Eigenvalues --- 0.09339 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13320 0.14755 0.14906 0.16334 Eigenvalues --- 0.18014 0.21304 0.25427 0.26231 0.26412 Eigenvalues --- 0.26590 0.27265 0.27447 0.27681 0.28033 Eigenvalues --- 0.32094 0.39876 0.40529 0.43818 0.44715 Eigenvalues --- 0.49341 0.61197 0.64566 0.68595 0.71111 Eigenvalues --- 0.85096 Eigenvectors required to have negative eigenvalues: R11 D38 D34 D36 D31 1 0.69321 0.32269 -0.29544 0.26094 -0.24150 R12 A15 R10 D23 R16 1 0.14739 0.14274 -0.14195 -0.12449 -0.10791 RFO step: Lambda0=1.862642997D-06 Lambda=-1.20031793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149467 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 -0.00003 0.00000 0.00010 0.00010 2.55917 R2 2.73646 0.00001 0.00000 -0.00013 -0.00013 2.73633 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R5 2.76126 0.00003 0.00000 -0.00017 -0.00017 2.76110 R6 2.55893 -0.00003 0.00000 0.00009 0.00009 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75670 0.00005 0.00000 -0.00013 -0.00013 2.75657 R9 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R10 2.74706 -0.00010 0.00000 0.00047 0.00047 2.74753 R11 3.93034 0.00021 0.00000 -0.00437 -0.00437 3.92597 R12 4.17187 -0.00002 0.00000 -0.00076 -0.00076 4.17110 R13 2.69809 0.00001 0.00000 0.00018 0.00018 2.69827 R14 2.75821 0.00009 0.00000 -0.00037 -0.00037 2.75784 R15 2.58960 -0.00006 0.00000 0.00034 0.00034 2.58993 R16 2.59200 -0.00013 0.00000 0.00039 0.00039 2.59240 R17 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R18 2.04826 0.00004 0.00000 0.00004 0.00004 2.04831 R19 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 R20 2.05041 -0.00001 0.00000 0.00007 0.00007 2.05048 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A3 2.05326 0.00000 0.00000 0.00004 0.00004 2.05331 A4 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A5 2.12254 0.00002 0.00000 -0.00005 -0.00005 2.12249 A6 2.04200 -0.00001 0.00000 0.00007 0.00007 2.04207 A7 2.11726 -0.00002 0.00000 -0.00002 -0.00002 2.11724 A8 2.12392 0.00003 0.00000 -0.00006 -0.00006 2.12387 A9 2.04194 -0.00002 0.00000 0.00008 0.00008 2.04202 A10 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A11 2.05837 0.00000 0.00000 0.00006 0.00006 2.05843 A12 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A13 2.12824 0.00019 0.00000 -0.00001 -0.00001 2.12823 A14 1.87791 0.00011 0.00000 -0.00170 -0.00170 1.87622 A15 2.24753 -0.00001 0.00000 -0.00055 -0.00055 2.24698 A16 2.06216 -0.00005 0.00000 0.00009 0.00009 2.06225 A17 2.10306 -0.00016 0.00000 -0.00007 -0.00007 2.10299 A18 2.11023 0.00022 0.00000 -0.00007 -0.00007 2.11016 A19 2.05091 0.00000 0.00000 0.00006 0.00006 2.05097 A20 2.10298 -0.00006 0.00000 0.00004 0.00004 2.10302 A21 2.12268 0.00007 0.00000 -0.00015 -0.00015 2.12253 A22 1.67344 0.00027 0.00000 -0.00038 -0.00039 1.67306 A23 1.72946 -0.00015 0.00000 -0.00042 -0.00042 1.72904 A24 2.13142 -0.00009 0.00000 -0.00021 -0.00021 2.13121 A25 2.16432 0.00004 0.00000 0.00005 0.00005 2.16437 A26 1.97818 0.00005 0.00000 0.00005 0.00005 1.97823 A27 2.12664 0.00000 0.00000 -0.00027 -0.00027 2.12637 A28 2.14684 0.00002 0.00000 -0.00019 -0.00019 2.14665 A29 1.94816 -0.00001 0.00000 -0.00018 -0.00018 1.94798 D1 -3.14124 0.00001 0.00000 -0.00011 -0.00011 -3.14134 D2 -0.02003 0.00001 0.00000 -0.00011 -0.00011 -0.02013 D3 0.00118 0.00000 0.00000 -0.00005 -0.00005 0.00113 D4 3.12239 0.00000 0.00000 -0.00005 -0.00005 3.12234 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D6 -3.13487 -0.00001 0.00000 0.00007 0.00007 -3.13480 D7 -3.13753 0.00000 0.00000 -0.00005 -0.00005 -3.13759 D8 0.00593 0.00000 0.00000 0.00002 0.00002 0.00595 D9 0.00994 0.00000 0.00000 0.00009 0.00009 0.01003 D10 3.03019 0.00002 0.00000 -0.00037 -0.00037 3.02983 D11 3.13200 0.00000 0.00000 0.00009 0.00009 3.13210 D12 -0.13093 0.00002 0.00000 -0.00037 -0.00037 -0.13130 D13 -3.13292 -0.00001 0.00000 0.00012 0.00012 -3.13279 D14 0.00673 0.00000 0.00000 0.00005 0.00005 0.00677 D15 0.02032 -0.00001 0.00000 0.00012 0.00012 0.02044 D16 -3.12322 0.00000 0.00000 0.00004 0.00004 -3.12318 D17 -0.02943 0.00002 0.00000 -0.00013 -0.00013 -0.02956 D18 -3.03888 -0.00003 0.00000 0.00032 0.00032 -3.03856 D19 3.12333 0.00002 0.00000 -0.00013 -0.00013 3.12319 D20 0.11388 -0.00003 0.00000 0.00031 0.00031 0.11419 D21 1.82201 0.00005 0.00000 -0.00127 -0.00127 1.82075 D22 1.33253 0.00006 0.00000 -0.00033 -0.00033 1.33220 D23 0.98447 0.00016 0.00000 0.00403 0.00403 0.98850 D24 -3.13617 0.00010 0.00000 0.00362 0.00362 -3.13255 D25 0.01408 -0.00001 0.00000 0.00002 0.00002 0.01410 D26 -3.00472 -0.00002 0.00000 0.00047 0.00047 -3.00425 D27 3.02296 0.00000 0.00000 -0.00043 -0.00043 3.02253 D28 0.00416 -0.00001 0.00000 0.00002 0.00002 0.00419 D29 1.92705 -0.00006 0.00000 -0.00061 -0.00061 1.92644 D30 0.10129 -0.00003 0.00000 0.00021 0.00021 0.10150 D31 -2.88460 -0.00002 0.00000 0.00105 0.00105 -2.88355 D32 -1.07873 -0.00009 0.00000 -0.00016 -0.00016 -1.07889 D33 -2.90449 -0.00006 0.00000 0.00066 0.00066 -2.90383 D34 0.39281 -0.00004 0.00000 0.00150 0.00150 0.39430 D35 0.03312 -0.00001 0.00000 0.00046 0.00046 0.03357 D36 2.77382 0.00004 0.00000 -0.00160 -0.00160 2.77222 D37 3.04830 0.00001 0.00000 -0.00001 -0.00001 3.04829 D38 -0.49418 0.00005 0.00000 -0.00207 -0.00207 -0.49625 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008173 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy= 3.312032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712659 -1.149630 -0.456774 2 6 0 1.562913 -1.557454 0.131247 3 6 0 2.133305 1.191376 -0.163144 4 6 0 3.007318 0.259541 -0.612106 5 1 0 3.446827 -1.864034 -0.829705 6 1 0 1.332236 -2.615023 0.252950 7 1 0 2.332876 2.257449 -0.277834 8 1 0 3.941340 0.534448 -1.096929 9 8 0 -1.459643 1.187506 -0.545605 10 16 0 -1.988401 -0.166417 -0.580493 11 8 0 -3.257441 -0.641989 -0.130863 12 6 0 0.892387 0.818267 0.506747 13 6 0 0.588702 -0.601663 0.652993 14 6 0 -0.030539 1.773809 0.843660 15 1 0 0.079639 2.810682 0.548136 16 1 0 -0.850038 1.608587 1.533587 17 6 0 -0.625092 -1.032473 1.125273 18 1 0 -0.885894 -2.082746 1.155515 19 1 0 -1.233749 -0.449719 1.808874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.429440 2.822779 0.000000 4 C 1.448003 2.437283 1.354172 0.000000 5 H 1.090162 2.136949 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911971 3.437635 2.491510 7 H 3.432848 3.913269 1.090639 2.135005 4.304889 8 H 2.180728 3.397261 2.138340 1.087670 2.463467 9 O 4.783117 4.138693 3.613250 4.562815 5.784986 10 S 4.804371 3.879870 4.359616 5.013945 5.699624 11 O 6.000502 4.913511 5.694069 6.347563 6.850474 12 C 2.848575 2.496929 1.458712 2.457018 3.937766 13 C 2.458261 1.461110 2.503371 2.862141 3.458447 14 C 4.214589 3.760842 2.456645 3.693350 5.303407 15 H 4.860732 4.631901 2.710280 4.052874 5.923628 16 H 4.925659 4.220510 3.457354 4.615530 6.008935 17 C 3.695563 2.459890 3.770183 4.228733 4.592816 18 H 4.052131 2.705866 4.644814 4.875232 4.770891 19 H 4.604040 3.444246 4.233097 4.934658 5.556094 6 7 8 9 10 6 H 0.000000 7 H 5.002399 0.000000 8 H 4.306828 2.495357 0.000000 9 O 4.784507 3.949643 5.468187 0.000000 10 S 4.209148 4.963886 5.993309 1.453929 0.000000 11 O 5.010520 6.299205 7.357971 2.598296 1.427865 12 C 3.470642 2.182159 3.456652 2.603043 3.232744 13 C 2.183231 3.476075 3.948817 2.972117 2.890049 14 C 4.633350 2.660335 4.591048 2.077534 3.102566 15 H 5.576236 2.462797 4.774957 2.490052 3.796539 16 H 4.923539 3.719302 5.570520 2.207253 2.985941 17 C 2.663934 4.641322 5.314671 2.901141 2.349107 18 H 2.453170 5.590372 5.935099 3.730623 2.810972 19 H 3.700503 4.940033 6.016131 2.876649 2.521674 11 12 13 14 15 11 O 0.000000 12 C 4.445219 0.000000 13 C 3.925414 1.459387 0.000000 14 C 4.147128 1.370534 2.462250 0.000000 15 H 4.849544 2.152207 3.451701 1.083781 0.000000 16 H 3.692029 2.171417 2.780400 1.083917 1.811200 17 C 2.942723 2.471953 1.371839 2.882363 3.949629 18 H 3.058560 3.463965 2.149551 3.962562 5.024619 19 H 2.809783 2.797102 2.163441 2.706184 3.734256 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 3.710817 1.082592 0.000000 19 H 2.111787 1.085070 1.792946 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 2.718753 -1.139578 -0.451143 2 6 0 1.565646 -1.555287 0.124650 3 6 0 2.130437 1.197385 -0.143467 4 6 0 3.010574 0.271603 -0.592988 5 1 0 3.457837 -1.848933 -0.824000 6 1 0 1.337059 -2.614433 0.236157 7 1 0 2.327840 2.264892 -0.248136 8 1 0 3.947543 0.552975 -1.068324 9 8 0 -1.459407 1.186497 -0.553924 10 16 0 -1.984000 -0.168582 -0.603672 11 8 0 -3.255128 -0.651268 -0.167729 12 6 0 0.885427 0.815483 0.513755 13 6 0 0.584680 -0.606410 0.646358 14 6 0 -0.042820 1.765726 0.851040 15 1 0 0.066681 2.805223 0.564620 16 1 0 -0.867177 1.592726 1.533229 17 6 0 -0.631507 -1.044361 1.105736 18 1 0 -0.889529 -2.095568 1.125611 19 1 0 -1.247122 -0.468773 1.789178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 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 337.3132837421 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_Napth_TS(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 0.000068 -0.000052 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777746560E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000000660 0.000000371 -0.000000376 2 6 -0.000000991 0.000000092 0.000000104 3 6 -0.000000255 0.000000883 0.000000124 4 6 -0.000000086 -0.000000583 -0.000000243 5 1 -0.000000013 0.000000043 0.000000032 6 1 0.000000028 -0.000000027 -0.000000038 7 1 0.000000048 -0.000000004 0.000000140 8 1 0.000000036 -0.000000012 -0.000000028 9 8 0.000002237 0.000000283 0.000004030 10 16 -0.000002562 0.000000916 -0.000011891 11 8 0.000006825 -0.000001568 0.000006311 12 6 -0.000000211 -0.000000574 0.000000476 13 6 0.000005138 0.000000948 -0.000002574 14 6 -0.000000542 -0.000000099 0.000000362 15 1 -0.000000905 -0.000000698 -0.000000457 16 1 0.000000371 0.000000621 -0.000000756 17 6 -0.000010203 -0.000000680 0.000002693 18 1 -0.000000260 -0.000000405 -0.000000154 19 1 0.000000685 0.000000494 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011891 RMS 0.000002706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014481 RMS 0.000003991 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04290 0.00550 0.00749 0.00845 0.01060 Eigenvalues --- 0.01412 0.01752 0.01910 0.02242 0.02270 Eigenvalues --- 0.02353 0.02641 0.02813 0.03051 0.03244 Eigenvalues --- 0.03392 0.06004 0.07347 0.08040 0.08730 Eigenvalues --- 0.09340 0.10352 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13358 0.14755 0.14906 0.16338 Eigenvalues --- 0.18057 0.21306 0.25426 0.26231 0.26414 Eigenvalues --- 0.26591 0.27266 0.27447 0.27688 0.28033 Eigenvalues --- 0.32250 0.39876 0.40532 0.43853 0.44714 Eigenvalues --- 0.49342 0.61233 0.64566 0.68601 0.71116 Eigenvalues --- 0.85117 Eigenvectors required to have negative eigenvalues: R11 D38 D34 D36 D31 1 -0.69765 -0.31670 0.29093 -0.25423 0.23458 R12 R10 A15 D23 A14 1 -0.14944 0.14026 -0.13897 0.13359 -0.10942 RFO step: Lambda0=3.664881870D-10 Lambda=-1.00388772D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009953 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R6 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74752 R11 3.92597 -0.00001 0.00000 0.00009 0.00009 3.92606 R12 4.17110 0.00000 0.00000 0.00002 0.00002 4.17113 R13 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R14 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R15 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58992 R16 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R20 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A8 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12824 A14 1.87622 0.00000 0.00000 0.00004 0.00004 1.87625 A15 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A17 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A18 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A19 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A20 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A21 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A22 1.67306 -0.00001 0.00000 -0.00002 -0.00002 1.67304 A23 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A24 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A25 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A27 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A28 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D1 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D2 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00594 D9 0.01003 0.00000 0.00000 0.00002 0.00002 0.01005 D10 3.02983 0.00000 0.00000 0.00001 0.00001 3.02984 D11 3.13210 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13130 0.00000 0.00000 0.00001 0.00001 -0.13129 D13 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D14 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00677 D15 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02042 D16 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D17 -0.02956 0.00000 0.00000 0.00004 0.00004 -0.02952 D18 -3.03856 0.00000 0.00000 0.00005 0.00005 -3.03851 D19 3.12319 0.00000 0.00000 0.00003 0.00003 3.12323 D20 0.11419 0.00000 0.00000 0.00004 0.00004 0.11423 D21 1.82075 -0.00001 0.00000 -0.00042 -0.00042 1.82033 D22 1.33220 -0.00001 0.00000 -0.00044 -0.00044 1.33176 D23 0.98850 -0.00001 0.00000 -0.00007 -0.00007 0.98844 D24 -3.13255 -0.00001 0.00000 -0.00006 -0.00006 -3.13262 D25 0.01410 0.00000 0.00000 -0.00004 -0.00004 0.01406 D26 -3.00425 0.00000 0.00000 -0.00003 -0.00003 -3.00428 D27 3.02253 0.00000 0.00000 -0.00005 -0.00005 3.02249 D28 0.00419 0.00000 0.00000 -0.00004 -0.00004 0.00414 D29 1.92644 0.00000 0.00000 -0.00002 -0.00002 1.92642 D30 0.10150 0.00000 0.00000 0.00000 0.00000 0.10150 D31 -2.88355 0.00000 0.00000 -0.00006 -0.00006 -2.88361 D32 -1.07889 0.00000 0.00000 -0.00001 -0.00001 -1.07890 D33 -2.90383 0.00000 0.00000 0.00001 0.00001 -2.90382 D34 0.39430 0.00000 0.00000 -0.00005 -0.00005 0.39425 D35 0.03357 0.00000 0.00000 0.00001 0.00001 0.03358 D36 2.77222 0.00000 0.00000 0.00007 0.00007 2.77229 D37 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D38 -0.49625 0.00000 0.00000 0.00006 0.00006 -0.49619 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.836194D-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(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4539 -DE/DX = 0.0 ! ! R11 R(9,14) 2.0775 -DE/DX = 0.0 ! ! R12 R(9,16) 2.2073 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4279 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4594 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3705 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3718 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0826 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5297 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3786 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6095 -DE/DX = 0.0 ! ! A6 A(6,2,13) 117.0022 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3092 -DE/DX = 0.0 ! ! A8 A(4,3,12) 121.6887 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.999 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.183 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9392 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8777 -DE/DX = 0.0 ! ! A13 A(10,9,14) 121.9387 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.4993 -DE/DX = 0.0 ! ! A15 A(9,10,11) 128.7425 -DE/DX = 0.0 ! ! A16 A(3,12,13) 118.1581 -DE/DX = 0.0 ! ! A17 A(3,12,14) 120.4924 -DE/DX = 0.0 ! ! A18 A(13,12,14) 120.9032 -DE/DX = 0.0 ! ! A19 A(2,13,12) 117.5121 -DE/DX = 0.0 ! ! A20 A(2,13,17) 120.4942 -DE/DX = 0.0 ! ! A21 A(12,13,17) 121.612 -DE/DX = 0.0 ! ! A22 A(9,14,12) 95.859 -DE/DX = 0.0 ! ! A23 A(9,14,15) 99.0667 -DE/DX = 0.0 ! ! A24 A(12,14,15) 122.1094 -DE/DX = 0.0 ! ! A25 A(12,14,16) 124.0093 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(13,17,18) 121.8321 -DE/DX = 0.0 ! ! A28 A(13,17,19) 122.9937 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9857 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -1.1535 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0645 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 178.8967 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.6106 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.7704 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 173.5962 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) 179.4558 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -7.5228 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.4958 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.3882 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 1.171 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -178.945 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -1.6937 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -174.0968 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 178.9458 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 6.5426 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 104.3211 -DE/DX = 0.0 ! ! D22 D(16,9,10,11) 76.3294 -DE/DX = 0.0 ! ! D23 D(10,9,14,12) 56.6372 -DE/DX = 0.0 ! ! D24 D(10,9,14,15) -179.4822 -DE/DX = 0.0 ! ! D25 D(3,12,13,2) 0.8078 -DE/DX = 0.0 ! ! D26 D(3,12,13,17) -172.1307 -DE/DX = 0.0 ! ! D27 D(14,12,13,2) 173.1783 -DE/DX = 0.0 ! ! D28 D(14,12,13,17) 0.2398 -DE/DX = 0.0 ! ! D29 D(3,12,14,9) 110.3769 -DE/DX = 0.0 ! ! D30 D(3,12,14,15) 5.8157 -DE/DX = 0.0 ! ! D31 D(3,12,14,16) -165.2153 -DE/DX = 0.0 ! ! D32 D(13,12,14,9) -61.8158 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -166.377 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) 22.592 -DE/DX = 0.0 ! ! D35 D(2,13,17,18) 1.9237 -DE/DX = 0.0 ! ! D36 D(2,13,17,19) 158.8364 -DE/DX = 0.0 ! ! D37 D(12,13,17,18) 174.6543 -DE/DX = 0.0 ! ! D38 D(12,13,17,19) -28.433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712659 -1.149630 -0.456774 2 6 0 1.562913 -1.557454 0.131247 3 6 0 2.133305 1.191376 -0.163144 4 6 0 3.007318 0.259541 -0.612106 5 1 0 3.446827 -1.864034 -0.829705 6 1 0 1.332236 -2.615023 0.252950 7 1 0 2.332876 2.257449 -0.277834 8 1 0 3.941340 0.534448 -1.096929 9 8 0 -1.459643 1.187506 -0.545605 10 16 0 -1.988401 -0.166417 -0.580493 11 8 0 -3.257441 -0.641989 -0.130863 12 6 0 0.892387 0.818267 0.506747 13 6 0 0.588702 -0.601663 0.652993 14 6 0 -0.030539 1.773809 0.843660 15 1 0 0.079639 2.810682 0.548136 16 1 0 -0.850038 1.608587 1.533587 17 6 0 -0.625092 -1.032473 1.125273 18 1 0 -0.885894 -2.082746 1.155515 19 1 0 -1.233749 -0.449719 1.808874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.429440 2.822779 0.000000 4 C 1.448003 2.437283 1.354172 0.000000 5 H 1.090162 2.136949 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911971 3.437635 2.491510 7 H 3.432848 3.913269 1.090639 2.135005 4.304889 8 H 2.180728 3.397261 2.138340 1.087670 2.463467 9 O 4.783117 4.138693 3.613250 4.562815 5.784986 10 S 4.804371 3.879870 4.359616 5.013945 5.699624 11 O 6.000502 4.913511 5.694069 6.347563 6.850474 12 C 2.848575 2.496929 1.458712 2.457018 3.937766 13 C 2.458261 1.461110 2.503371 2.862141 3.458447 14 C 4.214589 3.760842 2.456645 3.693350 5.303407 15 H 4.860732 4.631901 2.710280 4.052874 5.923628 16 H 4.925659 4.220510 3.457354 4.615530 6.008935 17 C 3.695563 2.459890 3.770183 4.228733 4.592816 18 H 4.052131 2.705866 4.644814 4.875232 4.770891 19 H 4.604040 3.444246 4.233097 4.934658 5.556094 6 7 8 9 10 6 H 0.000000 7 H 5.002399 0.000000 8 H 4.306828 2.495357 0.000000 9 O 4.784507 3.949643 5.468187 0.000000 10 S 4.209148 4.963886 5.993309 1.453929 0.000000 11 O 5.010520 6.299205 7.357971 2.598296 1.427865 12 C 3.470642 2.182159 3.456652 2.603043 3.232744 13 C 2.183231 3.476075 3.948817 2.972117 2.890049 14 C 4.633350 2.660335 4.591048 2.077534 3.102566 15 H 5.576236 2.462797 4.774957 2.490052 3.796539 16 H 4.923539 3.719302 5.570520 2.207253 2.985941 17 C 2.663934 4.641322 5.314671 2.901141 2.349107 18 H 2.453170 5.590372 5.935099 3.730623 2.810972 19 H 3.700503 4.940033 6.016131 2.876649 2.521674 11 12 13 14 15 11 O 0.000000 12 C 4.445219 0.000000 13 C 3.925414 1.459387 0.000000 14 C 4.147128 1.370534 2.462250 0.000000 15 H 4.849544 2.152207 3.451701 1.083781 0.000000 16 H 3.692029 2.171417 2.780400 1.083917 1.811200 17 C 2.942723 2.471953 1.371839 2.882363 3.949629 18 H 3.058560 3.463965 2.149551 3.962562 5.024619 19 H 2.809783 2.797102 2.163441 2.706184 3.734256 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 3.710817 1.082592 0.000000 19 H 2.111787 1.085070 1.792946 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 2.718753 -1.139578 -0.451143 2 6 0 1.565646 -1.555287 0.124650 3 6 0 2.130437 1.197385 -0.143467 4 6 0 3.010574 0.271603 -0.592988 5 1 0 3.457837 -1.848933 -0.824000 6 1 0 1.337059 -2.614433 0.236157 7 1 0 2.327840 2.264892 -0.248136 8 1 0 3.947543 0.552975 -1.068324 9 8 0 -1.459407 1.186497 -0.553924 10 16 0 -1.984000 -0.168582 -0.603672 11 8 0 -3.255128 -0.651268 -0.167729 12 6 0 0.885427 0.815483 0.513755 13 6 0 0.584680 -0.606410 0.646358 14 6 0 -0.042820 1.765726 0.851040 15 1 0 0.066681 2.805223 0.564620 16 1 0 -0.867177 1.592726 1.533229 17 6 0 -0.631507 -1.044361 1.105736 18 1 0 -0.889529 -2.095568 1.125611 19 1 0 -1.247122 -0.468773 1.789178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 ********************************************************************** 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 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839416 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.638792 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.801861 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633156 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142518 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821427 Mulliken charges: 1 1 C -0.055115 2 C -0.259781 3 C -0.069793 4 C -0.221128 5 H 0.141274 6 H 0.160584 7 H 0.143324 8 H 0.154485 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543435 18 H 0.176688 19 H 0.178573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.073530 4 C -0.066643 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C 0.206161 17 C -0.188174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132837421D+02 E-N=-6.031433474967D+02 KE=-3.430468265258D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7126594293,-1.1496300121,-0. 4567738869|C,1.562913019,-1.5574538389,0.1312472577|C,2.1333054429,1.1 913760441,-0.1631436278|C,3.00731753,0.2595405843,-0.6121063635|H,3.44 68270044,-1.8640339731,-0.8297045439|H,1.3322358988,-2.6150229306,0.25 29502984|H,2.3328755801,2.2574490421,-0.2778336793|H,3.9413400947,0.53 44480678,-1.0969288491|O,-1.4596434212,1.1875064778,-0.5456051527|S,-1 .9884010991,-0.1664170736,-0.5804933711|O,-3.2574413005,-0.6419885864, -0.1308631982|C,0.8923873761,0.818266502,0.5067471626|C,0.5887016599,- 0.6016627262,0.6529926239|C,-0.0305388249,1.7738086094,0.8436604456|H, 0.0796386448,2.8106821081,0.5481358782|H,-0.850038036,1.608587278,1.53 35869513|C,-0.6250918053,-1.0324726846,1.1252733416|H,-0.8858938479,-2 .0827456134,1.1555152351|H,-1.2337493451,-0.4497192746,1.8088744783||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.617e-009|RMSF=2 .706e-006|Dipole=1.1090102,0.2152339,-0.1597187|PG=C01 [X(C8H8O2S1)]|| @ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:09:33 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_Napth_TS(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7126594293,-1.1496300121,-0.4567738869 C,0,1.562913019,-1.5574538389,0.1312472577 C,0,2.1333054429,1.1913760441,-0.1631436278 C,0,3.00731753,0.2595405843,-0.6121063635 H,0,3.4468270044,-1.8640339731,-0.8297045439 H,0,1.3322358988,-2.6150229306,0.2529502984 H,0,2.3328755801,2.2574490421,-0.2778336793 H,0,3.9413400947,0.5344480678,-1.0969288491 O,0,-1.4596434212,1.1875064778,-0.5456051527 S,0,-1.9884010991,-0.1664170736,-0.5804933711 O,0,-3.2574413005,-0.6419885864,-0.1308631982 C,0,0.8923873761,0.818266502,0.5067471626 C,0,0.5887016599,-0.6016627262,0.6529926239 C,0,-0.0305388249,1.7738086094,0.8436604456 H,0,0.0796386448,2.8106821081,0.5481358782 H,0,-0.850038036,1.608587278,1.5335869513 C,0,-0.6250918053,-1.0324726846,1.1252733416 H,0,-0.8858938479,-2.0827456134,1.1555152351 H,0,-1.2337493451,-0.4497192746,1.8088744783 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(1,4) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3542 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4539 calculate D2E/DX2 analytically ! ! R11 R(9,14) 2.0775 calculate D2E/DX2 analytically ! ! R12 R(9,16) 2.2073 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4279 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4594 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3705 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3718 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0826 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3786 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.6095 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3092 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 121.6887 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.999 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.183 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.9392 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8777 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 121.9387 calculate D2E/DX2 analytically ! ! A14 A(10,9,16) 107.4993 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 128.7425 calculate D2E/DX2 analytically ! ! A16 A(3,12,13) 118.1581 calculate D2E/DX2 analytically ! ! A17 A(3,12,14) 120.4924 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 120.9032 calculate D2E/DX2 analytically ! ! A19 A(2,13,12) 117.5121 calculate D2E/DX2 analytically ! ! A20 A(2,13,17) 120.4942 calculate D2E/DX2 analytically ! ! A21 A(12,13,17) 121.612 calculate D2E/DX2 analytically ! ! A22 A(9,14,12) 95.859 calculate D2E/DX2 analytically ! ! A23 A(9,14,15) 99.0667 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 122.1094 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 124.0093 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 121.8321 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 122.9937 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9857 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -1.1535 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0645 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 178.8967 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2779 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.6106 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.7704 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 0.5748 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) 173.5962 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) 179.4558 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) -7.5228 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.4958 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.3882 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) 1.171 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) -178.945 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) -1.6937 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) -174.0968 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) 178.9458 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) 6.5426 calculate D2E/DX2 analytically ! ! D21 D(14,9,10,11) 104.3211 calculate D2E/DX2 analytically ! ! D22 D(16,9,10,11) 76.3294 calculate D2E/DX2 analytically ! ! D23 D(10,9,14,12) 56.6372 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,15) -179.4822 calculate D2E/DX2 analytically ! ! D25 D(3,12,13,2) 0.8078 calculate D2E/DX2 analytically ! ! D26 D(3,12,13,17) -172.1307 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,2) 173.1783 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,17) 0.2398 calculate D2E/DX2 analytically ! ! D29 D(3,12,14,9) 110.3769 calculate D2E/DX2 analytically ! ! D30 D(3,12,14,15) 5.8157 calculate D2E/DX2 analytically ! ! D31 D(3,12,14,16) -165.2153 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,9) -61.8158 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,15) -166.377 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,16) 22.592 calculate D2E/DX2 analytically ! ! D35 D(2,13,17,18) 1.9237 calculate D2E/DX2 analytically ! ! D36 D(2,13,17,19) 158.8364 calculate D2E/DX2 analytically ! ! D37 D(12,13,17,18) 174.6543 calculate D2E/DX2 analytically ! ! D38 D(12,13,17,19) -28.433 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 2.712659 -1.149630 -0.456774 2 6 0 1.562913 -1.557454 0.131247 3 6 0 2.133305 1.191376 -0.163144 4 6 0 3.007318 0.259541 -0.612106 5 1 0 3.446827 -1.864034 -0.829705 6 1 0 1.332236 -2.615023 0.252950 7 1 0 2.332876 2.257449 -0.277834 8 1 0 3.941340 0.534448 -1.096929 9 8 0 -1.459643 1.187506 -0.545605 10 16 0 -1.988401 -0.166417 -0.580493 11 8 0 -3.257441 -0.641989 -0.130863 12 6 0 0.892387 0.818267 0.506747 13 6 0 0.588702 -0.601663 0.652993 14 6 0 -0.030539 1.773809 0.843660 15 1 0 0.079639 2.810682 0.548136 16 1 0 -0.850038 1.608587 1.533587 17 6 0 -0.625092 -1.032473 1.125273 18 1 0 -0.885894 -2.082746 1.155515 19 1 0 -1.233749 -0.449719 1.808874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.429440 2.822779 0.000000 4 C 1.448003 2.437283 1.354172 0.000000 5 H 1.090162 2.136949 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911971 3.437635 2.491510 7 H 3.432848 3.913269 1.090639 2.135005 4.304889 8 H 2.180728 3.397261 2.138340 1.087670 2.463467 9 O 4.783117 4.138693 3.613250 4.562815 5.784986 10 S 4.804371 3.879870 4.359616 5.013945 5.699624 11 O 6.000502 4.913511 5.694069 6.347563 6.850474 12 C 2.848575 2.496929 1.458712 2.457018 3.937766 13 C 2.458261 1.461110 2.503371 2.862141 3.458447 14 C 4.214589 3.760842 2.456645 3.693350 5.303407 15 H 4.860732 4.631901 2.710280 4.052874 5.923628 16 H 4.925659 4.220510 3.457354 4.615530 6.008935 17 C 3.695563 2.459890 3.770183 4.228733 4.592816 18 H 4.052131 2.705866 4.644814 4.875232 4.770891 19 H 4.604040 3.444246 4.233097 4.934658 5.556094 6 7 8 9 10 6 H 0.000000 7 H 5.002399 0.000000 8 H 4.306828 2.495357 0.000000 9 O 4.784507 3.949643 5.468187 0.000000 10 S 4.209148 4.963886 5.993309 1.453929 0.000000 11 O 5.010520 6.299205 7.357971 2.598296 1.427865 12 C 3.470642 2.182159 3.456652 2.603043 3.232744 13 C 2.183231 3.476075 3.948817 2.972117 2.890049 14 C 4.633350 2.660335 4.591048 2.077534 3.102566 15 H 5.576236 2.462797 4.774957 2.490052 3.796539 16 H 4.923539 3.719302 5.570520 2.207253 2.985941 17 C 2.663934 4.641322 5.314671 2.901141 2.349107 18 H 2.453170 5.590372 5.935099 3.730623 2.810972 19 H 3.700503 4.940033 6.016131 2.876649 2.521674 11 12 13 14 15 11 O 0.000000 12 C 4.445219 0.000000 13 C 3.925414 1.459387 0.000000 14 C 4.147128 1.370534 2.462250 0.000000 15 H 4.849544 2.152207 3.451701 1.083781 0.000000 16 H 3.692029 2.171417 2.780400 1.083917 1.811200 17 C 2.942723 2.471953 1.371839 2.882363 3.949629 18 H 3.058560 3.463965 2.149551 3.962562 5.024619 19 H 2.809783 2.797102 2.163441 2.706184 3.734256 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 3.710817 1.082592 0.000000 19 H 2.111787 1.085070 1.792946 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 2.718753 -1.139578 -0.451143 2 6 0 1.565646 -1.555287 0.124650 3 6 0 2.130437 1.197385 -0.143467 4 6 0 3.010574 0.271603 -0.592988 5 1 0 3.457837 -1.848933 -0.824000 6 1 0 1.337059 -2.614433 0.236157 7 1 0 2.327840 2.264892 -0.248136 8 1 0 3.947543 0.552975 -1.068324 9 8 0 -1.459407 1.186497 -0.553924 10 16 0 -1.984000 -0.168582 -0.603672 11 8 0 -3.255128 -0.651268 -0.167729 12 6 0 0.885427 0.815483 0.513755 13 6 0 0.584680 -0.606410 0.646358 14 6 0 -0.042820 1.765726 0.851040 15 1 0 0.066681 2.805223 0.564620 16 1 0 -0.867177 1.592726 1.533229 17 6 0 -0.631507 -1.044361 1.105736 18 1 0 -0.889529 -2.095568 1.125611 19 1 0 -1.247122 -0.468773 1.789178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113330 0.6908229 0.5919174 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 337.3132837421 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_Napth_TS(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777746492E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-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=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-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 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839416 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.638792 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.801861 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633156 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142518 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821427 Mulliken charges: 1 1 C -0.055115 2 C -0.259781 3 C -0.069793 4 C -0.221128 5 H 0.141274 6 H 0.160584 7 H 0.143324 8 H 0.154485 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543435 18 H 0.176688 19 H 0.178573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.073530 4 C -0.066643 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C 0.206161 17 C -0.188174 APT charges: 1 1 C 0.118540 2 C -0.407755 3 C 0.039148 4 C -0.438941 5 H 0.172899 6 H 0.183922 7 H 0.161259 8 H 0.201001 9 O -0.536303 10 S 1.399850 11 O -0.835872 12 C -0.430065 13 C 0.488824 14 C 0.039285 15 H 0.185748 16 H 0.129424 17 C -0.885519 18 H 0.227723 19 H 0.186814 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291439 2 C -0.223833 3 C 0.200407 4 C -0.237939 9 O -0.536303 10 S 1.399850 11 O -0.835872 12 C -0.430065 13 C 0.488824 14 C 0.354457 17 C -0.470981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132837421D+02 E-N=-6.031433475022D+02 KE=-3.430468265303D+01 Exact polarizability: 159.968 11.123 117.257 -17.458 0.061 47.187 Approx polarizability: 127.260 14.941 106.598 -18.813 -1.834 37.924 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 --- -351.5285 -1.5604 -0.6620 -0.2852 0.1127 0.5232 Low frequencies --- 1.0983 66.1113 95.9950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2562768 37.4100413 41.2784130 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 -- -351.5285 66.1113 95.9950 Red. masses -- 7.2536 7.5111 5.8470 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3290 3.0363 0.9189 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 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 4 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 5 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 6 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 7 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 8 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 8 0.23 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 10 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 11 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 12 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 13 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 14 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 16 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 18 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 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 -- 107.7684 158.3003 218.2700 Red. masses -- 5.0010 13.1288 5.5499 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9402 6.9565 38.7999 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 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 4 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 5 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 6 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 7 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 8 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 9 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 10 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 11 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 12 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 13 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 14 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 15 1 -0.11 -0.09 0.17 -0.04 -0.01 0.14 -0.22 -0.13 -0.33 16 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 17 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 18 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 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 -- 239.2751 291.7725 303.9992 Red. masses -- 3.7026 10.5424 10.8916 Frc consts -- 0.1249 0.5288 0.5930 IR Inten -- 8.2887 42.1313 109.5417 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 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 4 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 5 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 6 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 7 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 8 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 9 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 10 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 11 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 12 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 13 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 14 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 15 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 16 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 17 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 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 -- 348.0417 419.6453 436.5515 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6112 4.4527 8.3242 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 -0.04 -0.01 0.00 -0.04 -0.01 0.08 0.06 -0.01 0.05 4 6 -0.02 0.01 0.03 -0.03 0.10 -0.08 -0.07 -0.05 -0.12 5 1 -0.04 0.00 0.00 0.20 0.14 0.22 0.21 -0.07 0.48 6 1 -0.04 0.03 -0.03 0.12 -0.06 -0.14 -0.23 0.04 -0.29 7 1 -0.05 -0.01 -0.03 -0.13 0.02 0.16 0.08 -0.02 -0.02 8 1 -0.01 0.01 0.05 -0.14 0.16 -0.24 -0.24 -0.07 -0.47 9 8 0.05 -0.04 0.09 -0.01 0.00 0.03 -0.02 0.01 0.00 10 16 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 11 8 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 12 6 -0.06 0.02 0.02 0.00 -0.15 0.06 0.08 0.07 0.15 13 6 -0.05 0.01 0.04 -0.06 -0.15 -0.03 0.03 0.07 -0.01 14 6 0.10 0.21 -0.11 0.13 0.01 -0.09 -0.09 -0.01 -0.03 15 1 0.29 0.14 -0.30 0.36 -0.04 -0.22 -0.20 -0.02 -0.09 16 1 0.06 0.48 -0.10 0.04 0.28 -0.13 -0.11 -0.07 -0.06 17 6 0.03 -0.24 -0.01 -0.11 0.08 0.06 0.08 -0.03 0.02 18 1 0.21 -0.29 -0.20 -0.34 0.14 0.22 0.13 -0.04 -0.13 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 -- 448.2577 489.3907 558.2131 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6035 0.5120 1.3801 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 -0.07 -0.02 -0.14 0.18 0.06 -0.07 -0.03 -0.35 0.02 4 6 0.07 0.01 0.08 0.17 0.08 -0.11 0.24 -0.08 -0.12 5 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 0.10 -0.22 -0.05 6 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 0.13 0.31 0.00 7 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 -0.01 -0.33 0.05 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 0.18 0.17 -0.07 9 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.01 10 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 11 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 -0.16 0.02 0.06 13 6 0.09 -0.02 0.22 -0.18 0.02 0.08 -0.15 0.05 0.05 14 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 -0.12 0.08 0.09 15 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 -0.07 0.09 0.12 16 1 0.07 0.08 0.05 0.15 -0.41 0.00 -0.14 0.10 0.08 17 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 -0.15 0.00 0.09 18 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 -0.13 0.00 0.11 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 -- 707.5418 712.6794 747.4754 Red. masses -- 1.4205 1.7285 1.1258 Frc consts -- 0.4190 0.5173 0.3706 IR Inten -- 21.3620 0.7015 7.5424 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 0.01 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.01 4 6 0.03 0.00 0.04 0.01 0.00 0.03 0.01 0.00 0.01 5 1 -0.08 -0.01 -0.14 0.06 -0.01 0.12 -0.05 0.00 -0.09 6 1 0.05 0.01 0.12 0.23 0.01 0.49 -0.04 0.01 -0.08 7 1 -0.17 0.00 -0.37 -0.04 0.00 -0.09 -0.05 0.00 -0.10 8 1 -0.02 -0.01 -0.08 0.10 0.00 0.21 -0.05 -0.01 -0.10 9 8 0.01 0.00 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 10 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.01 0.11 0.07 0.00 0.13 0.02 0.01 0.05 13 6 -0.05 0.01 -0.09 -0.07 0.01 -0.16 -0.03 0.00 -0.05 14 6 -0.03 -0.02 -0.07 0.01 -0.01 0.02 0.00 0.00 0.01 15 1 0.31 0.08 0.43 -0.23 -0.11 -0.45 -0.15 -0.05 -0.24 16 1 -0.41 -0.08 -0.52 0.20 0.09 0.27 0.13 0.04 0.18 17 6 0.01 -0.01 0.01 0.02 -0.01 0.05 0.00 -0.04 -0.04 18 1 0.05 -0.02 0.14 -0.10 0.02 -0.15 0.28 -0.09 0.62 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 -- 813.7892 822.3764 855.4618 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0846 1.2440 IR Inten -- 51.7109 5.3811 28.5921 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 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 4 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 5 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 6 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 7 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 9 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 10 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 12 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 13 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 14 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 15 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 17 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 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 -- 893.3665 897.8440 945.4760 Red. masses -- 4.4480 1.6015 1.5383 Frc consts -- 2.0916 0.7606 0.8102 IR Inten -- 84.2782 16.4293 6.3029 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 0.06 0.09 -0.07 -0.04 0.00 -0.07 0.03 0.04 -0.05 4 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 0.04 0.02 0.00 5 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 0.02 0.06 -0.18 6 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 0.08 -0.09 0.02 7 1 0.25 0.07 0.09 0.22 0.00 0.42 0.10 0.04 0.12 8 1 0.21 -0.10 0.26 0.16 -0.01 0.32 0.01 -0.03 -0.11 9 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 -0.01 -0.02 0.00 10 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 11 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 0.01 0.01 0.00 12 6 0.04 0.06 0.05 0.03 0.00 0.06 -0.02 0.00 0.01 13 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 -0.03 0.02 -0.02 14 6 -0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 -0.04 0.06 15 1 0.05 0.17 0.30 0.03 -0.06 -0.10 0.23 -0.12 -0.20 16 1 0.05 0.10 0.16 -0.08 0.04 -0.08 -0.17 0.38 -0.02 17 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 -0.05 0.11 0.05 18 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 0.42 -0.05 -0.18 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 -- 955.6371 962.5816 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4712 3.7740 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 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 4 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 5 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 6 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 7 1 -0.21 -0.06 -0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 8 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 9 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 10 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 12 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 13 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 14 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 0.30 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 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 -- 1040.5325 1058.0226 1106.3697 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5264 19.8429 4.0101 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 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 5 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 6 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 7 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 9 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 10 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 13 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 14 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 15 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 16 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 17 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 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 -- 1166.9203 1178.5473 1194.4466 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9793 266.7637 1.8176 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 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 6 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 7 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 10 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 11 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 12 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 13 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 14 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 15 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 17 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 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 -- 1271.4437 1301.9274 1322.5872 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0045 27.1083 23.0297 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 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 4 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 5 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 6 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 7 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 8 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 13 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 14 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 15 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 16 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 18 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 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 -- 1359.6743 1382.1770 1448.0932 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2018 14.5264 16.7518 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 -0.10 -0.06 0.05 0.05 -0.02 -0.03 -0.22 -0.06 0.12 4 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 0.07 0.18 -0.03 5 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 0.29 0.25 -0.14 6 1 -0.21 0.01 0.11 -0.45 0.13 0.22 0.07 0.02 -0.04 7 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 0.02 -0.05 -0.02 8 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 0.15 -0.39 -0.08 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.08 0.06 -0.05 0.07 0.07 -0.03 0.25 0.28 -0.12 13 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 0.11 -0.35 -0.06 14 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 -0.05 -0.01 0.02 15 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 0.22 -0.02 -0.09 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 -0.02 0.12 0.02 17 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 -0.05 0.02 0.03 18 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 0.22 -0.09 -0.10 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 -- 1572.7346 1651.0984 1658.8167 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3110 98.4067 18.0958 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 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 4 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 5 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 6 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 7 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 9 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 10 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 13 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 17 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 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 -- 1734.2767 2707.7550 2709.9354 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6701 34.8063 63.6098 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 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 6 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 7 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 8 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 15 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 17 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 18 1 0.00 -0.02 0.00 0.02 0.07 0.00 -0.16 -0.52 0.03 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 -- 2743.8975 2746.8369 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5791 50.1915 71.8242 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 5 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 6 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 7 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 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 -- 2761.2195 2765.5648 2776.0098 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1488 209.4501 112.0092 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 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 5 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 6 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 7 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 18 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 16 and mass 31.97207 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.286142612.451383048.97486 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69082 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.76 314.04 (Kelvin) 344.26 419.80 437.39 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.39 1075.45 1170.86 1183.21 1230.82 1285.35 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 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 27.867 Vibration 1 0.598 1.970 4.266 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 0.857327D-44 -44.066853 -101.467680 Total V=0 0.400192D+17 16.602268 38.228136 Vib (Bot) 0.104645D-57 -57.980280 -133.504530 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213952D+01 0.330317 0.760583 Vib (Bot) 3 0.190137D+01 0.279067 0.642576 Vib (Bot) 4 0.127777D+01 0.106451 0.245113 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654784D+00 -0.183902 -0.423449 Vib (Bot) 8 0.624168D+00 -0.204698 -0.471336 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870991 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923624 Vib (Bot) 12 0.383105D+00 -0.416683 -0.959447 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488474D+03 2.688841 6.191286 Vib (V=0) 1 0.366103D+01 0.563603 1.297744 Vib (V=0) 2 0.269717D+01 0.430908 0.992203 Vib (V=0) 3 0.246602D+01 0.391996 0.902604 Vib (V=0) 4 0.187211D+01 0.272331 0.627066 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132386D+01 0.121842 0.280551 Vib (V=0) 8 0.129974D+01 0.113857 0.262165 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957002D+06 5.980913 13.771561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000660 0.000000372 -0.000000377 2 6 -0.000000990 0.000000091 0.000000106 3 6 -0.000000255 0.000000884 0.000000124 4 6 -0.000000087 -0.000000584 -0.000000244 5 1 -0.000000013 0.000000042 0.000000032 6 1 0.000000027 -0.000000027 -0.000000038 7 1 0.000000048 -0.000000004 0.000000140 8 1 0.000000036 -0.000000012 -0.000000028 9 8 0.000002238 0.000000282 0.000004030 10 16 -0.000002566 0.000000916 -0.000011893 11 8 0.000006827 -0.000001567 0.000006312 12 6 -0.000000213 -0.000000573 0.000000474 13 6 0.000005136 0.000000947 -0.000002575 14 6 -0.000000540 -0.000000099 0.000000364 15 1 -0.000000905 -0.000000698 -0.000000457 16 1 0.000000371 0.000000621 -0.000000756 17 6 -0.000010201 -0.000000681 0.000002696 18 1 -0.000000260 -0.000000405 -0.000000154 19 1 0.000000685 0.000000494 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011893 RMS 0.000002706 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 0.000014479 RMS 0.000003990 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 --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62192 0.64062 0.67296 0.70976 Eigenvalues --- 0.92260 Eigenvectors required to have negative eigenvalues: R11 D38 D34 D36 D31 1 -0.69501 -0.31198 0.28436 -0.25508 0.24060 R12 R10 A15 R16 R15 1 -0.16523 0.16031 -0.14717 0.12460 0.11187 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007818 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 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R6 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R11 3.92597 -0.00001 0.00000 0.00005 0.00005 3.92602 R12 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R13 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R14 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R15 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R16 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R20 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A8 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A14 1.87622 0.00000 0.00000 0.00003 0.00003 1.87624 A15 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A17 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A18 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A19 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A20 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A21 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A22 1.67306 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A23 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A24 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A25 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A28 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D2 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02983 0.00000 0.00000 0.00000 0.00000 3.02983 D11 3.13210 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13130 D13 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D14 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D15 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D16 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D17 -0.02956 0.00000 0.00000 0.00003 0.00003 -0.02953 D18 -3.03856 0.00000 0.00000 0.00004 0.00004 -3.03852 D19 3.12319 0.00000 0.00000 0.00003 0.00003 3.12322 D20 0.11419 0.00000 0.00000 0.00004 0.00004 0.11423 D21 1.82075 -0.00001 0.00000 -0.00033 -0.00033 1.82042 D22 1.33220 -0.00001 0.00000 -0.00035 -0.00035 1.33185 D23 0.98850 -0.00001 0.00000 -0.00005 -0.00005 0.98845 D24 -3.13255 -0.00001 0.00000 -0.00005 -0.00005 -3.13261 D25 0.01410 0.00000 0.00000 -0.00003 -0.00003 0.01407 D26 -3.00425 0.00000 0.00000 -0.00002 -0.00002 -3.00427 D27 3.02253 0.00000 0.00000 -0.00004 -0.00004 3.02249 D28 0.00419 0.00000 0.00000 -0.00003 -0.00003 0.00415 D29 1.92644 0.00000 0.00000 -0.00001 -0.00001 1.92643 D30 0.10150 0.00000 0.00000 0.00001 0.00001 0.10151 D31 -2.88355 0.00000 0.00000 -0.00004 -0.00004 -2.88359 D32 -1.07889 0.00000 0.00000 0.00000 0.00000 -1.07889 D33 -2.90383 0.00000 0.00000 0.00002 0.00002 -2.90380 D34 0.39430 0.00000 0.00000 -0.00002 -0.00002 0.39428 D35 0.03357 0.00000 0.00000 0.00001 0.00001 0.03359 D36 2.77222 0.00000 0.00000 0.00003 0.00003 2.77225 D37 3.04829 0.00000 0.00000 0.00000 0.00000 3.04830 D38 -0.49625 0.00000 0.00000 0.00002 0.00002 -0.49622 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.833903D-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(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4539 -DE/DX = 0.0 ! ! R11 R(9,14) 2.0775 -DE/DX = 0.0 ! ! R12 R(9,16) 2.2073 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4279 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4594 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3705 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3718 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0826 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5297 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3786 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6095 -DE/DX = 0.0 ! ! A6 A(6,2,13) 117.0022 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3092 -DE/DX = 0.0 ! ! A8 A(4,3,12) 121.6887 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.999 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.183 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9392 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8777 -DE/DX = 0.0 ! ! A13 A(10,9,14) 121.9387 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.4993 -DE/DX = 0.0 ! ! A15 A(9,10,11) 128.7425 -DE/DX = 0.0 ! ! A16 A(3,12,13) 118.1581 -DE/DX = 0.0 ! ! A17 A(3,12,14) 120.4924 -DE/DX = 0.0 ! ! A18 A(13,12,14) 120.9032 -DE/DX = 0.0 ! ! A19 A(2,13,12) 117.5121 -DE/DX = 0.0 ! ! A20 A(2,13,17) 120.4942 -DE/DX = 0.0 ! ! A21 A(12,13,17) 121.612 -DE/DX = 0.0 ! ! A22 A(9,14,12) 95.859 -DE/DX = 0.0 ! ! A23 A(9,14,15) 99.0667 -DE/DX = 0.0 ! ! A24 A(12,14,15) 122.1094 -DE/DX = 0.0 ! ! A25 A(12,14,16) 124.0093 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(13,17,18) 121.8321 -DE/DX = 0.0 ! ! A28 A(13,17,19) 122.9937 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9857 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -1.1535 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0645 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 178.8967 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.6106 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.7704 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 173.5962 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) 179.4558 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -7.5228 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.4958 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.3882 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 1.171 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -178.945 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -1.6937 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -174.0968 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 178.9458 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 6.5426 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 104.3211 -DE/DX = 0.0 ! ! D22 D(16,9,10,11) 76.3294 -DE/DX = 0.0 ! ! D23 D(10,9,14,12) 56.6372 -DE/DX = 0.0 ! ! D24 D(10,9,14,15) -179.4822 -DE/DX = 0.0 ! ! D25 D(3,12,13,2) 0.8078 -DE/DX = 0.0 ! ! D26 D(3,12,13,17) -172.1307 -DE/DX = 0.0 ! ! D27 D(14,12,13,2) 173.1783 -DE/DX = 0.0 ! ! D28 D(14,12,13,17) 0.2398 -DE/DX = 0.0 ! ! D29 D(3,12,14,9) 110.3769 -DE/DX = 0.0 ! ! D30 D(3,12,14,15) 5.8157 -DE/DX = 0.0 ! ! D31 D(3,12,14,16) -165.2153 -DE/DX = 0.0 ! ! D32 D(13,12,14,9) -61.8158 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -166.377 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) 22.592 -DE/DX = 0.0 ! ! D35 D(2,13,17,18) 1.9237 -DE/DX = 0.0 ! ! D36 D(2,13,17,19) 158.8364 -DE/DX = 0.0 ! ! D37 D(12,13,17,18) 174.6543 -DE/DX = 0.0 ! ! D38 D(12,13,17,19) -28.433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7126594293,-1.1496300121,-0.4567738869|C,1 .562913019,-1.5574538389,0.1312472577|C,2.1333054429,1.1913760441,-0.1 631436278|C,3.00731753,0.2595405843,-0.6121063635|H,3.4468270044,-1.86 40339731,-0.8297045439|H,1.3322358988,-2.6150229306,0.2529502984|H,2.3 328755801,2.2574490421,-0.2778336793|H,3.9413400947,0.5344480678,-1.09 69288491|O,-1.4596434212,1.1875064778,-0.5456051527|S,-1.9884010991,-0 .1664170736,-0.5804933711|O,-3.2574413005,-0.6419885864,-0.1308631982| C,0.8923873761,0.818266502,0.5067471626|C,0.5887016599,-0.6016627262,0 .6529926239|C,-0.0305388249,1.7738086094,0.8436604456|H,0.0796386448,2 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:09:37 2018.