Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9020. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.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 -2.98659 0.33852 -0.61343 C -2.0808 1.2261 -0.13741 C -0.86241 0.79157 0.53358 C -0.6113 -0.64106 0.64944 C -1.61955 -1.5479 0.10147 C -2.74775 -1.08388 -0.48577 H 0.8847 1.49744 1.61292 H -3.90512 0.65973 -1.0987 H -2.23932 2.30106 -0.23018 C 0.09731 1.70538 0.89646 C 0.57619 -1.12877 1.12253 H -1.43096 -2.61559 0.20395 H -3.5061 -1.76126 -0.87832 H 0.80876 -2.18416 1.11476 O 1.45947 1.2024 -0.47887 S 1.99222 -0.14206 -0.62354 O 3.24998 -0.67255 -0.21745 H 1.2276 -0.57742 1.7878 H 0.01863 2.75457 0.6337 Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4479 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4572 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4591 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4626 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3681 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3539 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4534 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4242 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1591 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8798 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.961 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7034 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2511 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0416 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.245 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4847 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7867 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4119 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7932 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4551 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6313 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9506 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4082 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8225 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6446 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5329 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6424 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.2877 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.9236 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 84.9283 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.4647 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 97.245 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.1687 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.605 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.8666 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 123.4184 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 129.7854 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1687 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5725 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8845 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3742 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3354 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6811 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6134 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.37 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8692 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.9544 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.8422 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.757 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.0962 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.236 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1565 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1757 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 163.3067 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -107.951 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -4.6851 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -24.8107 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 63.9316 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 167.1975 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.3312 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.1999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.7572 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.3741 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.4679 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 25.4031 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.3354 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.4644 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0822 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9351 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9006 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.1166 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -56.6334 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 66.69 calculate D2E/DX2 analytically ! ! D37 D(19,10,15,16) 179.7493 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) -103.2179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986585 0.338519 -0.613430 2 6 0 -2.080795 1.226096 -0.137410 3 6 0 -0.862409 0.791569 0.533576 4 6 0 -0.611298 -0.641060 0.649443 5 6 0 -1.619551 -1.547896 0.101468 6 6 0 -2.747748 -1.083876 -0.485771 7 1 0 0.884701 1.497439 1.612919 8 1 0 -3.905116 0.659725 -1.098695 9 1 0 -2.239324 2.301063 -0.230175 10 6 0 0.097311 1.705378 0.896460 11 6 0 0.576192 -1.128773 1.122529 12 1 0 -1.430958 -2.615589 0.203949 13 1 0 -3.506095 -1.761255 -0.878317 14 1 0 0.808761 -2.184161 1.114764 15 8 0 1.459473 1.202398 -0.478867 16 16 0 1.992218 -0.142056 -0.623539 17 8 0 3.249977 -0.672550 -0.217448 18 1 0 1.227604 -0.577422 1.787796 19 1 0 0.018627 2.754569 0.633703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354564 0.000000 3 C 2.456217 1.457224 0.000000 4 C 2.862938 2.502964 1.459078 0.000000 5 C 2.436888 2.822205 2.496613 1.462601 0.000000 6 C 1.447946 2.429435 2.847958 2.459515 1.353881 7 H 4.613738 3.454192 2.171549 2.781992 4.222538 8 H 1.087361 2.138456 3.455395 3.949337 3.396732 9 H 2.134681 1.090546 2.181234 3.475670 3.912619 10 C 3.695739 2.458199 1.373970 2.463517 3.763432 11 C 4.226095 3.767285 2.470658 1.368140 2.457543 12 H 3.437272 3.911184 3.469961 2.183821 1.089054 13 H 2.179245 3.391856 3.936931 3.459586 2.136481 14 H 4.873933 4.641910 3.462016 2.148081 2.707084 15 O 4.531206 3.556776 2.566117 2.993245 4.169088 16 S 5.001953 4.324072 3.218612 2.940711 3.942955 17 O 6.330384 5.659363 4.429379 3.957516 4.957846 18 H 4.936013 4.231383 2.795596 2.163668 3.448451 19 H 4.052646 2.708951 2.153977 3.453600 4.634448 6 7 8 9 10 6 C 0.000000 7 H 4.925685 0.000000 8 H 2.180670 5.567492 0.000000 9 H 3.432439 3.715150 2.494630 0.000000 10 C 4.217210 1.084682 4.592761 2.661580 0.000000 11 C 3.692861 2.689359 5.311749 4.639042 2.883201 12 H 2.134431 4.925898 4.306509 5.001538 4.635292 13 H 1.089966 6.008696 2.463520 4.304326 5.305838 14 H 4.052295 3.715926 5.933610 5.587210 3.960092 15 O 4.788299 2.189288 5.427476 3.866525 2.000000 16 S 4.834592 2.986014 5.970525 4.901991 3.051898 17 O 6.017798 3.695081 7.331228 6.242993 4.103003 18 H 4.607497 2.110264 6.017240 4.937355 2.698744 19 H 4.862069 1.813649 4.773399 2.459735 1.084451 11 12 13 14 15 11 C 0.000000 12 H 2.661402 0.000000 13 H 4.590042 2.491461 0.000000 14 H 1.080737 2.456024 4.771709 0.000000 15 O 2.962940 4.837133 5.796522 3.798930 0.000000 16 S 2.455095 4.303631 5.737435 2.931290 1.453377 17 O 3.025360 5.085679 6.875066 3.165327 2.605700 18 H 1.082084 3.705489 5.560353 1.791651 2.891243 19 H 3.953502 5.578941 5.924739 5.024618 2.392297 16 17 18 19 16 S 0.000000 17 O 1.424181 0.000000 18 H 2.566849 2.849569 0.000000 19 H 3.723729 4.786567 3.727696 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 -2.986585 0.338519 -0.613430 2 6 0 -2.080795 1.226096 -0.137410 3 6 0 -0.862409 0.791569 0.533576 4 6 0 -0.611298 -0.641060 0.649443 5 6 0 -1.619551 -1.547896 0.101468 6 6 0 -2.747748 -1.083876 -0.485771 7 1 0 0.884701 1.497439 1.612919 8 1 0 -3.905116 0.659725 -1.098695 9 1 0 -2.239324 2.301063 -0.230175 10 6 0 0.097311 1.705378 0.896460 11 6 0 0.576192 -1.128773 1.122529 12 1 0 -1.430958 -2.615589 0.203949 13 1 0 -3.506095 -1.761255 -0.878317 14 1 0 0.808761 -2.184161 1.114764 15 8 0 1.459473 1.202398 -0.478867 16 16 0 1.992218 -0.142056 -0.623539 17 8 0 3.249977 -0.672550 -0.217448 18 1 0 1.227604 -0.577422 1.787796 19 1 0 0.018627 2.754569 0.633703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9908879 0.6892081 0.5925147 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 337.1674248373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311838074788E-02 A.U. after 22 cycles NFock= 21 Conv=0.59D-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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.80D-06 Max=9.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.38D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.70D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.51D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.19D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.67D-09 Max=5.06D-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 -- -1.17335 -1.10096 -1.08603 -1.01569 -0.98930 Alpha occ. eigenvalues -- -0.90315 -0.84577 -0.77333 -0.75042 -0.71684 Alpha occ. eigenvalues -- -0.63437 -0.61133 -0.59121 -0.56588 -0.54761 Alpha occ. eigenvalues -- -0.54230 -0.52829 -0.51890 -0.51120 -0.49575 Alpha occ. eigenvalues -- -0.48108 -0.45572 -0.44843 -0.43400 -0.43079 Alpha occ. eigenvalues -- -0.39859 -0.37768 -0.34615 -0.30976 Alpha virt. eigenvalues -- -0.03321 -0.01884 0.01928 0.03258 0.04195 Alpha virt. eigenvalues -- 0.09019 0.10078 0.14191 0.14345 0.15988 Alpha virt. eigenvalues -- 0.16890 0.18290 0.18878 0.19283 0.20620 Alpha virt. eigenvalues -- 0.20780 0.21145 0.21298 0.21557 0.22289 Alpha virt. eigenvalues -- 0.22434 0.22579 0.23798 0.27622 0.28578 Alpha virt. eigenvalues -- 0.29092 0.29752 0.32795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.223810 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.800640 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256399 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.059550 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858406 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537666 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840829 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859682 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826079 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.620274 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.815763 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615784 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826389 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853110 Mulliken charges: 1 1 C -0.223810 2 C -0.067738 3 C -0.155611 4 C 0.199360 5 C -0.256399 6 C -0.059550 7 H 0.144485 8 H 0.153330 9 H 0.141594 10 C -0.080086 11 C -0.537666 12 H 0.159171 13 H 0.140318 14 H 0.173921 15 O -0.620274 16 S 1.184237 17 O -0.615784 18 H 0.173611 19 H 0.146890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070480 2 C 0.073856 3 C -0.155611 4 C 0.199360 5 C -0.097227 6 C 0.080768 10 C 0.211290 11 C -0.190134 15 O -0.620274 16 S 1.184237 17 O -0.615784 APT charges: 1 1 C -0.223810 2 C -0.067738 3 C -0.155611 4 C 0.199360 5 C -0.256399 6 C -0.059550 7 H 0.144485 8 H 0.153330 9 H 0.141594 10 C -0.080086 11 C -0.537666 12 H 0.159171 13 H 0.140318 14 H 0.173921 15 O -0.620274 16 S 1.184237 17 O -0.615784 18 H 0.173611 19 H 0.146890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070480 2 C 0.073856 3 C -0.155611 4 C 0.199360 5 C -0.097227 6 C 0.080768 10 C 0.211290 11 C -0.190134 15 O -0.620274 16 S 1.184237 17 O -0.615784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2297 Y= 0.7606 Z= -0.6292 Tot= 2.4384 N-N= 3.371674248373D+02 E-N=-6.028565904827D+02 KE=-3.431672757839D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.051 -16.050 106.726 18.741 -1.421 38.602 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 0.000028018 0.000068499 0.000011132 2 6 -0.000049878 -0.000046086 -0.000010164 3 6 0.000008896 0.000128827 0.000011432 4 6 0.000114149 -0.000058634 0.000064130 5 6 -0.000031839 -0.000013987 -0.000019451 6 6 0.000025651 -0.000047679 0.000024944 7 1 -0.000007646 0.000004053 0.000021603 8 1 -0.000009574 -0.000016500 0.000006465 9 1 0.000027530 -0.000001060 -0.000002832 10 6 -0.001823581 0.000598776 0.001764895 11 6 0.002141833 0.001545049 -0.002817105 12 1 0.000016923 0.000011463 -0.000004689 13 1 -0.000006813 0.000014115 -0.000010675 14 1 -0.000007115 0.000032829 0.000007493 15 8 0.001887256 -0.000734395 -0.001876874 16 16 -0.002333138 -0.001483664 0.002791697 17 8 0.000033877 -0.000002052 0.000012356 18 1 0.000003894 0.000012256 -0.000007559 19 1 -0.000018444 -0.000011811 0.000033203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817105 RMS 0.000886856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010715678 RMS 0.002085005 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07204 0.00661 0.00798 0.00880 0.01106 Eigenvalues --- 0.01647 0.01977 0.02248 0.02288 0.02366 Eigenvalues --- 0.02524 0.02793 0.03046 0.03255 0.03881 Eigenvalues --- 0.04984 0.06362 0.06820 0.07828 0.08277 Eigenvalues --- 0.10072 0.10372 0.10656 0.10946 0.11162 Eigenvalues --- 0.11185 0.13917 0.14820 0.14975 0.16452 Eigenvalues --- 0.18888 0.22329 0.25617 0.26250 0.26325 Eigenvalues --- 0.26669 0.27251 0.27494 0.27832 0.28060 Eigenvalues --- 0.28580 0.40257 0.41167 0.42048 0.45135 Eigenvalues --- 0.49396 0.59474 0.64060 0.67615 0.70659 Eigenvalues --- 0.79692 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D20 1 0.70276 -0.31906 -0.26354 -0.20083 0.20006 A29 D21 D17 R9 R7 1 0.16252 0.15128 0.14661 -0.14108 -0.13102 RFO step: Lambda0=4.606761951D-04 Lambda=-1.74144068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04200560 RMS(Int)= 0.00073802 Iteration 2 RMS(Cart)= 0.00093543 RMS(Int)= 0.00023121 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00023121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55975 0.00016 0.00000 -0.00133 -0.00133 2.55842 R2 2.73622 0.00050 0.00000 0.00079 0.00079 2.73701 R3 2.05482 0.00000 0.00000 0.00066 0.00066 2.05548 R4 2.75375 -0.00028 0.00000 0.00401 0.00401 2.75776 R5 2.06083 0.00000 0.00000 0.00019 0.00019 2.06103 R6 2.75726 -0.00180 0.00000 0.00225 0.00225 2.75951 R7 2.59643 -0.00194 0.00000 -0.00904 -0.00904 2.58739 R8 2.76392 -0.00017 0.00000 -0.00208 -0.00208 2.76184 R9 2.58541 0.00032 0.00000 0.00550 0.00550 2.59091 R10 2.55846 0.00026 0.00000 0.00021 0.00021 2.55867 R11 2.05801 -0.00001 0.00000 0.00044 0.00044 2.05845 R12 2.05974 0.00000 0.00000 0.00037 0.00037 2.06011 R13 2.04975 0.00001 0.00000 -0.00209 -0.00209 2.04766 R14 3.77945 -0.00036 0.00000 0.16330 0.16330 3.94275 R15 2.04932 -0.00002 0.00000 -0.00191 -0.00191 2.04741 R16 2.04230 -0.00003 0.00000 0.00310 0.00310 2.04540 R17 2.04484 0.00000 0.00000 0.00550 0.00550 2.05034 R18 2.74648 0.00025 0.00000 -0.00148 -0.00148 2.74500 R19 2.69131 0.00003 0.00000 0.00646 0.00646 2.69777 A1 2.09717 0.00001 0.00000 0.00064 0.00064 2.09781 A2 2.12720 0.00001 0.00000 0.00010 0.00010 2.12730 A3 2.05881 -0.00002 0.00000 -0.00074 -0.00074 2.05807 A4 2.12412 -0.00075 0.00000 0.00002 0.00002 2.12414 A5 2.11623 0.00040 0.00000 0.00127 0.00127 2.11750 A6 2.04276 0.00035 0.00000 -0.00128 -0.00128 2.04148 A7 2.06377 0.00088 0.00000 -0.00216 -0.00216 2.06161 A8 2.10286 0.00403 0.00000 0.00013 0.00013 2.10298 A9 2.10813 -0.00504 0.00000 0.00244 0.00244 2.11056 A10 2.04923 0.00030 0.00000 0.00161 0.00160 2.05083 A11 2.12569 -0.00239 0.00000 -0.00293 -0.00294 2.12276 A12 2.10234 0.00196 0.00000 0.00048 0.00047 2.10281 A13 2.12287 -0.00055 0.00000 -0.00013 -0.00013 2.12274 A14 2.04117 0.00025 0.00000 0.00049 0.00049 2.04166 A15 2.11897 0.00031 0.00000 -0.00035 -0.00035 2.11862 A16 2.10875 0.00008 0.00000 0.00006 0.00006 2.10881 A17 2.05329 -0.00006 0.00000 -0.00023 -0.00023 2.05306 A18 2.12115 -0.00002 0.00000 0.00017 0.00017 2.12132 A19 2.15797 -0.00041 0.00000 0.00825 0.00703 2.16499 A20 1.69799 -0.00815 0.00000 -0.02958 -0.02936 1.66863 A21 2.12797 0.00105 0.00000 0.00436 0.00404 2.13200 A22 1.48228 0.00010 0.00000 -0.05357 -0.05340 1.42888 A23 1.98033 -0.00020 0.00000 -0.00186 -0.00205 1.97828 A24 1.69725 0.00643 0.00000 0.02999 0.03003 1.72727 A25 2.13225 0.00001 0.00000 -0.00415 -0.00470 2.12755 A26 2.15731 -0.00001 0.00000 -0.00905 -0.00960 2.14772 A27 1.95244 0.00000 0.00000 -0.00322 -0.00380 1.94864 A28 2.15406 -0.01072 0.00000 -0.02678 -0.02678 2.12727 A29 2.26518 -0.00003 0.00000 -0.01580 -0.01580 2.24938 D1 -0.02040 -0.00044 0.00000 0.00011 0.00011 -0.02029 D2 3.13413 -0.00006 0.00000 -0.00100 -0.00100 3.13314 D3 3.12212 -0.00036 0.00000 0.00111 0.00111 3.12324 D4 -0.00653 0.00003 0.00000 0.00001 0.00001 -0.00653 D5 -0.00585 -0.00032 0.00000 0.00049 0.00049 -0.00537 D6 3.13603 0.00016 0.00000 0.00100 0.00100 3.13702 D7 3.13485 -0.00040 0.00000 -0.00047 -0.00047 3.13437 D8 -0.00646 0.00008 0.00000 0.00003 0.00003 -0.00642 D9 0.03262 0.00110 0.00000 -0.00225 -0.00225 0.03037 D10 3.03608 -0.00037 0.00000 0.00130 0.00129 3.03737 D11 -3.12139 0.00073 0.00000 -0.00117 -0.00117 -3.12256 D12 -0.11793 -0.00074 0.00000 0.00238 0.00237 -0.11556 D13 -0.01913 -0.00097 0.00000 0.00363 0.00363 -0.01550 D14 3.00609 -0.00209 0.00000 -0.00447 -0.00447 3.00162 D15 -3.02215 -0.00025 0.00000 0.00026 0.00026 -3.02189 D16 0.00307 -0.00138 0.00000 -0.00784 -0.00784 -0.00477 D17 2.85024 0.00055 0.00000 0.03963 0.03972 2.88996 D18 -1.88410 -0.00477 0.00000 -0.04367 -0.04373 -1.92783 D19 -0.08177 -0.00216 0.00000 -0.02598 -0.02603 -0.10780 D20 -0.43303 -0.00045 0.00000 0.04290 0.04300 -0.39003 D21 1.11582 -0.00577 0.00000 -0.04040 -0.04045 1.07536 D22 2.91815 -0.00316 0.00000 -0.02271 -0.02275 2.89539 D23 -0.00578 0.00023 0.00000 -0.00314 -0.00314 -0.00892 D24 -3.12763 -0.00014 0.00000 -0.00326 -0.00326 -3.13089 D25 -3.03263 0.00165 0.00000 0.00509 0.00510 -3.02753 D26 0.12870 0.00128 0.00000 0.00497 0.00498 0.13368 D27 -3.02759 0.00063 0.00000 -0.01575 -0.01567 -3.04325 D28 0.44337 0.00063 0.00000 0.04870 0.04861 0.49198 D29 -0.00585 -0.00065 0.00000 -0.02403 -0.02394 -0.02979 D30 -2.81808 -0.00065 0.00000 0.04042 0.04034 -2.77775 D31 0.01889 0.00042 0.00000 0.00110 0.00110 0.01999 D32 -3.12301 -0.00008 0.00000 0.00057 0.00057 -3.12243 D33 3.13986 0.00080 0.00000 0.00123 0.00124 3.14109 D34 -0.00204 0.00030 0.00000 0.00071 0.00071 -0.00133 D35 -0.98844 0.00045 0.00000 0.00462 0.00373 -0.98471 D36 1.16396 0.00023 0.00000 0.00852 0.00955 1.17351 D37 3.13722 -0.00023 0.00000 0.00000 -0.00015 3.13707 D38 -1.80149 0.00000 0.00000 -0.02624 -0.02624 -1.82774 Item Value Threshold Converged? Maximum Force 0.010716 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.151764 0.001800 NO RMS Displacement 0.042363 0.001200 NO Predicted change in Energy=-6.740159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998116 0.338958 -0.599992 2 6 0 -2.103099 1.233758 -0.119148 3 6 0 -0.871765 0.808913 0.538889 4 6 0 -0.601905 -0.622920 0.635923 5 6 0 -1.598829 -1.536707 0.081740 6 6 0 -2.737551 -1.081704 -0.492349 7 1 0 0.890298 1.521132 1.586681 8 1 0 -3.924664 0.652173 -1.075936 9 1 0 -2.276956 2.307611 -0.197423 10 6 0 0.072555 1.729485 0.906961 11 6 0 0.600829 -1.098608 1.090822 12 1 0 -1.393766 -2.603040 0.167907 13 1 0 -3.488457 -1.764977 -0.889503 14 1 0 0.839068 -2.154396 1.080772 15 8 0 1.490151 1.143995 -0.507517 16 16 0 1.976924 -0.222366 -0.585832 17 8 0 3.232394 -0.752137 -0.160185 18 1 0 1.226526 -0.553725 1.789979 19 1 0 -0.008652 2.776674 0.641166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353859 0.000000 3 C 2.457493 1.459345 0.000000 4 C 2.862608 2.504190 1.460270 0.000000 5 C 2.437392 2.823140 2.497907 1.461500 0.000000 6 C 1.448365 2.429644 2.849393 2.458550 1.353992 7 H 4.615066 3.457291 2.170252 2.779851 4.220306 8 H 1.087712 2.138173 3.457227 3.949310 3.397192 9 H 2.134884 1.090649 2.182387 3.476820 3.913639 10 C 3.692356 2.456036 1.369186 2.462147 3.760655 11 C 4.228221 3.770302 2.472205 1.371051 2.459405 12 H 3.437872 3.912362 3.471533 2.183337 1.089286 13 H 2.179631 3.391913 3.938564 3.458815 2.136847 14 H 4.875013 4.644968 3.464359 2.149350 2.706094 15 O 4.560831 3.615292 2.604975 2.967515 4.132213 16 S 5.006626 4.357141 3.231650 2.881577 3.867706 17 O 6.340597 5.693237 4.446314 3.918205 4.900489 18 H 4.935224 4.233941 2.797290 2.163282 3.444846 19 H 4.052138 2.710235 2.151164 3.450973 4.631077 6 7 8 9 10 6 C 0.000000 7 H 4.925283 0.000000 8 H 2.180857 5.570321 0.000000 9 H 3.433160 3.719285 2.495436 0.000000 10 C 4.213970 1.083575 4.590233 2.659717 0.000000 11 C 3.694793 2.681921 5.314147 4.641503 2.882878 12 H 2.134517 4.923278 4.306855 5.002798 4.633257 13 H 1.090162 6.008618 2.463259 4.304960 5.302768 14 H 4.051861 3.710535 5.934758 5.590429 3.962610 15 O 4.777806 2.210819 5.466737 3.954903 2.086415 16 S 4.793065 2.990042 5.986130 4.964589 3.108822 17 O 5.988255 3.701986 7.350794 6.302094 4.157143 18 H 4.604529 2.111731 6.016844 4.940789 2.706366 19 H 4.859920 1.810662 4.774630 2.463423 1.083442 11 12 13 14 15 11 C 0.000000 12 H 2.663362 0.000000 13 H 4.592167 2.491626 0.000000 14 H 1.082380 2.453599 4.770859 0.000000 15 O 2.893933 4.776343 5.778804 3.718326 0.000000 16 S 2.339360 4.194911 5.687025 2.793747 1.452592 17 O 2.934313 4.993480 6.835758 3.038801 2.598339 18 H 1.084995 3.700911 5.556781 1.793111 2.868839 19 H 3.948603 5.575288 5.922717 5.022681 2.496302 16 17 18 19 16 S 0.000000 17 O 1.427599 0.000000 18 H 2.513439 2.804642 0.000000 19 H 3.800300 4.857886 3.733228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008682 0.261112 -0.595368 2 6 0 -2.134270 1.192719 -0.147659 3 6 0 -0.887881 0.819695 0.513443 4 6 0 -0.579925 -0.601138 0.650500 5 6 0 -1.556196 -1.556537 0.130797 6 6 0 -2.710241 -1.148486 -0.447967 7 1 0 0.861809 1.608182 1.526786 8 1 0 -3.946261 0.535907 -1.073438 9 1 0 -2.336745 2.258903 -0.256159 10 6 0 0.034392 1.775003 0.847310 11 6 0 0.637860 -1.031715 1.110263 12 1 0 -1.322671 -2.614161 0.246734 13 1 0 -3.445588 -1.862507 -0.819306 14 1 0 0.903633 -2.080783 1.129471 15 8 0 1.457444 1.185036 -0.559811 16 16 0 1.979352 -0.169915 -0.601551 17 8 0 3.251079 -0.654027 -0.169828 18 1 0 1.253675 -0.450307 1.788459 19 1 0 -0.076011 2.811409 0.551474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084814 0.6925028 0.5931188 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 337.4009887176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.019425 -0.001097 -0.008068 Ang= 2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370881305076E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.000066577 -0.000181922 -0.000036384 2 6 0.000184993 0.000016085 0.000179634 3 6 -0.000627598 -0.000692618 -0.000317166 4 6 -0.001034989 0.000315385 -0.000083342 5 6 0.000199598 0.000069624 0.000179087 6 6 -0.000115803 0.000161074 -0.000057354 7 1 0.000103944 0.000006509 0.000111640 8 1 0.000004395 0.000000403 -0.000001700 9 1 -0.000001606 -0.000000579 -0.000001283 10 6 0.000521842 0.000296323 -0.000128235 11 6 0.000454339 -0.000315839 0.000031103 12 1 -0.000005178 -0.000001085 -0.000005104 13 1 0.000000722 -0.000003879 -0.000004901 14 1 -0.000195225 -0.000332224 0.000357677 15 8 -0.000006832 0.000610428 -0.000046003 16 16 0.000560953 -0.000121803 -0.000943274 17 8 0.000309372 -0.000071605 0.000101639 18 1 -0.000123079 0.000017952 0.000446293 19 1 -0.000163270 0.000227771 0.000217673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034989 RMS 0.000307969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104633 RMS 0.000681428 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07884 0.00662 0.00801 0.00880 0.01106 Eigenvalues --- 0.01652 0.01964 0.02268 0.02282 0.02422 Eigenvalues --- 0.02584 0.02784 0.03049 0.03238 0.03889 Eigenvalues --- 0.04970 0.06360 0.06811 0.07863 0.08296 Eigenvalues --- 0.10173 0.10410 0.10657 0.10946 0.11163 Eigenvalues --- 0.11186 0.13916 0.14821 0.14977 0.16453 Eigenvalues --- 0.18921 0.22524 0.25694 0.26251 0.26332 Eigenvalues --- 0.26672 0.27284 0.27494 0.27832 0.28060 Eigenvalues --- 0.28698 0.40265 0.41170 0.42148 0.45134 Eigenvalues --- 0.49463 0.59708 0.64060 0.67628 0.70686 Eigenvalues --- 0.80220 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D20 R18 1 0.73955 -0.27793 -0.22603 0.21081 -0.19733 D17 A29 D21 R9 R7 1 0.15391 0.14897 0.13967 -0.13627 -0.12965 RFO step: Lambda0=3.968640627D-05 Lambda=-8.50688857D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686080 RMS(Int)= 0.00001790 Iteration 2 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55842 0.00004 0.00000 0.00071 0.00071 2.55914 R2 2.73701 -0.00029 0.00000 -0.00079 -0.00079 2.73623 R3 2.05548 0.00000 0.00000 -0.00010 -0.00010 2.05537 R4 2.75776 -0.00007 0.00000 -0.00148 -0.00148 2.75628 R5 2.06103 0.00000 0.00000 -0.00003 -0.00003 2.06099 R6 2.75951 0.00028 0.00000 -0.00199 -0.00199 2.75752 R7 2.58739 0.00137 0.00000 0.00305 0.00305 2.59044 R8 2.76184 -0.00012 0.00000 -0.00082 -0.00082 2.76101 R9 2.59091 0.00062 0.00000 0.00154 0.00154 2.59245 R10 2.55867 0.00002 0.00000 0.00057 0.00057 2.55924 R11 2.05845 0.00000 0.00000 -0.00008 -0.00008 2.05837 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R13 2.04766 0.00015 0.00000 0.00082 0.00082 2.04849 R14 3.94275 0.00107 0.00000 -0.02207 -0.02207 3.92068 R15 2.04741 0.00018 0.00000 0.00071 0.00071 2.04812 R16 2.04540 0.00028 0.00000 0.00039 0.00039 2.04579 R17 2.05034 0.00023 0.00000 0.00005 0.00005 2.05039 R18 2.74500 0.00052 0.00000 0.00301 0.00301 2.74802 R19 2.69777 0.00033 0.00000 0.00045 0.00045 2.69822 A1 2.09781 -0.00005 0.00000 -0.00025 -0.00025 2.09756 A2 2.12730 0.00002 0.00000 -0.00016 -0.00016 2.12715 A3 2.05807 0.00002 0.00000 0.00041 0.00041 2.05848 A4 2.12414 0.00024 0.00000 -0.00039 -0.00039 2.12375 A5 2.11750 -0.00012 0.00000 -0.00026 -0.00026 2.11724 A6 2.04148 -0.00012 0.00000 0.00065 0.00065 2.04213 A7 2.06161 -0.00025 0.00000 0.00085 0.00085 2.06245 A8 2.10298 -0.00126 0.00000 0.00017 0.00017 2.10315 A9 2.11056 0.00155 0.00000 -0.00071 -0.00071 2.10986 A10 2.05083 -0.00003 0.00000 0.00013 0.00013 2.05096 A11 2.12276 0.00066 0.00000 -0.00045 -0.00045 2.12231 A12 2.10281 -0.00058 0.00000 0.00044 0.00044 2.10324 A13 2.12274 0.00016 0.00000 -0.00033 -0.00033 2.12241 A14 2.04166 -0.00007 0.00000 0.00047 0.00047 2.04213 A15 2.11862 -0.00009 0.00000 -0.00014 -0.00014 2.11847 A16 2.10881 -0.00006 0.00000 0.00000 0.00000 2.10881 A17 2.05306 0.00003 0.00000 0.00027 0.00027 2.05333 A18 2.12132 0.00003 0.00000 -0.00027 -0.00027 2.12105 A19 2.16499 0.00023 0.00000 -0.00084 -0.00088 2.16412 A20 1.66863 0.00277 0.00000 0.00586 0.00586 1.67449 A21 2.13200 -0.00038 0.00000 -0.00058 -0.00060 2.13140 A22 1.42888 -0.00017 0.00000 0.00565 0.00565 1.43453 A23 1.97828 0.00002 0.00000 -0.00025 -0.00028 1.97801 A24 1.72727 -0.00188 0.00000 0.00052 0.00052 1.72779 A25 2.12755 -0.00014 0.00000 -0.00143 -0.00144 2.12611 A26 2.14772 -0.00016 0.00000 -0.00119 -0.00121 2.14651 A27 1.94864 0.00007 0.00000 -0.00053 -0.00055 1.94809 A28 2.12727 0.00310 0.00000 0.00074 0.00074 2.12801 A29 2.24938 -0.00014 0.00000 -0.00267 -0.00267 2.24671 D1 -0.02029 0.00016 0.00000 -0.00018 -0.00018 -0.02047 D2 3.13314 0.00003 0.00000 -0.00037 -0.00037 3.13277 D3 3.12324 0.00012 0.00000 -0.00010 -0.00010 3.12314 D4 -0.00653 0.00000 0.00000 -0.00029 -0.00029 -0.00681 D5 -0.00537 0.00010 0.00000 0.00052 0.00052 -0.00485 D6 3.13702 -0.00006 0.00000 0.00057 0.00057 3.13759 D7 3.13437 0.00014 0.00000 0.00044 0.00044 3.13481 D8 -0.00642 -0.00002 0.00000 0.00049 0.00049 -0.00593 D9 0.03037 -0.00036 0.00000 -0.00078 -0.00078 0.02959 D10 3.03737 0.00016 0.00000 0.00171 0.00171 3.03908 D11 -3.12256 -0.00024 0.00000 -0.00061 -0.00061 -3.12317 D12 -0.11556 0.00027 0.00000 0.00188 0.00189 -0.11367 D13 -0.01550 0.00030 0.00000 0.00141 0.00141 -0.01409 D14 3.00162 0.00069 0.00000 0.00257 0.00257 3.00419 D15 -3.02189 0.00001 0.00000 -0.00117 -0.00117 -3.02306 D16 -0.00477 0.00040 0.00000 0.00000 0.00000 -0.00478 D17 2.88996 -0.00029 0.00000 -0.00812 -0.00812 2.88184 D18 -1.92783 0.00137 0.00000 0.00259 0.00258 -1.92524 D19 -0.10780 0.00085 0.00000 0.00700 0.00700 -0.10079 D20 -0.39003 0.00009 0.00000 -0.00543 -0.00543 -0.39546 D21 1.07536 0.00175 0.00000 0.00527 0.00527 1.08064 D22 2.89539 0.00124 0.00000 0.00969 0.00969 2.90509 D23 -0.00892 -0.00006 0.00000 -0.00115 -0.00115 -0.01007 D24 -3.13089 0.00005 0.00000 -0.00124 -0.00124 -3.13213 D25 -3.02753 -0.00053 0.00000 -0.00223 -0.00223 -3.02977 D26 0.13368 -0.00043 0.00000 -0.00233 -0.00233 0.13135 D27 -3.04325 -0.00061 0.00000 -0.00541 -0.00541 -3.04866 D28 0.49198 0.00013 0.00000 0.00478 0.00477 0.49675 D29 -0.02979 -0.00017 0.00000 -0.00423 -0.00423 -0.03402 D30 -2.77775 0.00056 0.00000 0.00595 0.00595 -2.77180 D31 0.01999 -0.00015 0.00000 0.00018 0.00018 0.02016 D32 -3.12243 0.00002 0.00000 0.00013 0.00013 -3.12231 D33 3.14109 -0.00026 0.00000 0.00028 0.00028 3.14138 D34 -0.00133 -0.00010 0.00000 0.00023 0.00023 -0.00109 D35 -0.98471 -0.00010 0.00000 -0.00333 -0.00334 -0.98806 D36 1.17351 -0.00016 0.00000 -0.00467 -0.00466 1.16885 D37 3.13707 0.00001 0.00000 -0.00435 -0.00435 3.13272 D38 -1.82774 -0.00003 0.00000 0.00661 0.00661 -1.82113 Item Value Threshold Converged? Maximum Force 0.003105 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.032777 0.001800 NO RMS Displacement 0.006847 0.001200 NO Predicted change in Energy=-2.270367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999189 0.338892 -0.599395 2 6 0 -2.100904 1.232571 -0.121507 3 6 0 -0.870011 0.805532 0.534196 4 6 0 -0.603325 -0.625643 0.633848 5 6 0 -1.602273 -1.538300 0.082605 6 6 0 -2.741300 -1.081725 -0.490340 7 1 0 0.892032 1.516074 1.585940 8 1 0 -3.925942 0.653699 -1.073764 9 1 0 -2.272634 2.306643 -0.201230 10 6 0 0.077825 1.725188 0.901528 11 6 0 0.599211 -1.102687 1.090307 12 1 0 -1.399178 -2.604905 0.169532 13 1 0 -3.494003 -1.764278 -0.885318 14 1 0 0.832449 -2.159841 1.086368 15 8 0 1.489751 1.152594 -0.506706 16 16 0 1.984194 -0.212482 -0.588889 17 8 0 3.241052 -0.734792 -0.157363 18 1 0 1.222713 -0.558397 1.791925 19 1 0 -0.005482 2.773976 0.641218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.456864 1.458563 0.000000 4 C 2.862059 2.503251 1.459217 0.000000 5 C 2.437283 2.822768 2.496736 1.461064 0.000000 6 C 1.447948 2.429426 2.848356 2.458200 1.354292 7 H 4.615523 3.457371 2.171597 2.780202 4.220281 8 H 1.087657 2.138375 3.456486 3.948726 3.397275 9 H 2.135055 1.090631 2.182094 3.475953 3.913250 10 C 3.693590 2.456855 1.370801 2.462119 3.760814 11 C 4.228679 3.769953 2.471674 1.371867 2.460032 12 H 3.437619 3.911949 3.470457 2.183219 1.089243 13 H 2.179431 3.391937 3.937547 3.458377 2.136956 14 H 4.875132 4.644565 3.463625 2.149415 2.705869 15 O 4.563034 3.612143 2.602384 2.973879 4.141112 16 S 5.013804 4.358285 3.231742 2.891547 3.882196 17 O 6.347346 5.692829 4.444287 3.926470 4.915385 18 H 4.934369 4.232637 2.796726 2.163348 3.444202 19 H 4.053521 2.710806 2.152588 3.451794 4.632225 6 7 8 9 10 6 C 0.000000 7 H 4.925505 0.000000 8 H 2.180700 5.570511 0.000000 9 H 3.432822 3.719420 2.495389 0.000000 10 C 4.214680 1.084012 4.591298 2.660606 0.000000 11 C 3.695660 2.681287 5.314612 4.641022 2.881728 12 H 2.134666 4.923243 4.306833 5.002368 4.633256 13 H 1.090159 6.008754 2.463472 4.304895 5.303504 14 H 4.052163 3.710185 5.935019 5.590074 3.961954 15 O 4.784793 2.206479 5.468105 3.947237 2.074733 16 S 4.805787 2.985063 5.992919 4.961537 3.100024 17 O 6.001648 3.690988 7.357547 6.297061 4.144726 18 H 4.603911 2.110737 6.015811 4.939490 2.705242 19 H 4.861230 1.811173 4.775641 2.463351 1.083816 11 12 13 14 15 11 C 0.000000 12 H 2.664216 0.000000 13 H 4.592951 2.491516 0.000000 14 H 1.082586 2.453330 4.770974 0.000000 15 O 2.903412 4.787693 5.786993 3.733920 0.000000 16 S 2.351667 4.212612 5.701454 2.815175 1.454187 17 O 2.944716 5.013573 6.852060 3.062515 2.598331 18 H 1.085022 3.700630 5.556004 1.792970 2.877934 19 H 3.949157 5.576489 5.924174 5.024225 2.486428 16 17 18 19 16 S 0.000000 17 O 1.427836 0.000000 18 H 2.523446 2.811499 0.000000 19 H 3.793534 4.846562 3.733269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010118 0.274453 -0.593255 2 6 0 -2.128586 1.198698 -0.143115 3 6 0 -0.884433 0.814433 0.514023 4 6 0 -0.585797 -0.607790 0.645979 5 6 0 -1.568022 -1.554958 0.123660 6 6 0 -2.720448 -1.137184 -0.452089 7 1 0 0.868340 1.588230 1.536206 8 1 0 -3.946582 0.557521 -1.068549 9 1 0 -2.324332 2.266551 -0.247277 10 6 0 0.045357 1.763064 0.852676 11 6 0 0.629821 -1.047439 1.105326 12 1 0 -1.341036 -2.614492 0.234628 13 1 0 -3.460531 -1.845254 -0.825402 14 1 0 0.886150 -2.099057 1.125020 15 8 0 1.460406 1.187651 -0.551267 16 16 0 1.984120 -0.167922 -0.604253 17 8 0 3.254878 -0.652231 -0.169128 18 1 0 1.245741 -0.473002 1.789385 19 1 0 -0.062597 2.803230 0.567970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111839 0.6907244 0.5918692 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 337.3063986916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003149 0.000171 0.001326 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372693362721E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000009221 0.000019918 0.000004844 2 6 -0.000019106 -0.000007206 -0.000028577 3 6 0.000067135 0.000115650 0.000078713 4 6 0.000074585 -0.000004450 -0.000053446 5 6 -0.000014940 -0.000006717 -0.000012716 6 6 0.000008330 -0.000013734 0.000004312 7 1 -0.000026704 -0.000003252 -0.000009941 8 1 -0.000001090 0.000000483 0.000000232 9 1 -0.000000653 0.000000601 -0.000000152 10 6 -0.000025493 -0.000003150 0.000012616 11 6 0.000008091 0.000029055 -0.000025756 12 1 0.000000527 -0.000000733 0.000000146 13 1 -0.000000313 -0.000000302 -0.000000211 14 1 0.000053997 0.000041687 -0.000054955 15 8 -0.000035747 -0.000121252 0.000022212 16 16 -0.000098293 -0.000005244 0.000148827 17 8 -0.000027967 -0.000006602 0.000004510 18 1 0.000040302 -0.000007130 -0.000056025 19 1 -0.000011883 -0.000027622 -0.000034631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148827 RMS 0.000042287 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 0.000570003 RMS 0.000134146 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09815 0.00632 0.00781 0.00867 0.01105 Eigenvalues --- 0.01670 0.01968 0.02273 0.02280 0.02448 Eigenvalues --- 0.02643 0.02781 0.03052 0.03229 0.03881 Eigenvalues --- 0.04976 0.06385 0.06823 0.07881 0.08332 Eigenvalues --- 0.10281 0.10633 0.10738 0.10946 0.11168 Eigenvalues --- 0.11187 0.13917 0.14821 0.14980 0.16454 Eigenvalues --- 0.18980 0.22845 0.25829 0.26252 0.26350 Eigenvalues --- 0.26676 0.27345 0.27496 0.27832 0.28060 Eigenvalues --- 0.28984 0.40275 0.41180 0.42367 0.45135 Eigenvalues --- 0.49613 0.60181 0.64060 0.67682 0.70741 Eigenvalues --- 0.81312 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D20 R18 1 -0.73644 0.26823 0.21979 -0.20429 0.19644 D17 A29 R9 A24 D21 1 -0.15950 -0.14529 0.13654 0.13639 -0.13601 RFO step: Lambda0=1.832931270D-06 Lambda=-3.44750095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138287 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00000 0.00000 -0.00012 -0.00012 2.55902 R2 2.73623 0.00004 0.00000 0.00010 0.00010 2.73633 R3 2.05537 0.00000 0.00000 0.00002 0.00002 2.05540 R4 2.75628 0.00000 0.00000 0.00027 0.00027 2.75656 R5 2.06099 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75752 -0.00006 0.00000 0.00032 0.00032 2.75784 R7 2.59044 -0.00023 0.00000 -0.00050 -0.00050 2.58994 R8 2.76101 0.00000 0.00000 0.00009 0.00009 2.76110 R9 2.59245 0.00002 0.00000 -0.00006 -0.00006 2.59239 R10 2.55924 0.00001 0.00000 -0.00007 -0.00007 2.55917 R11 2.05837 0.00000 0.00000 0.00002 0.00002 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04849 -0.00003 0.00000 -0.00017 -0.00017 2.04831 R14 3.92068 -0.00019 0.00000 0.00501 0.00501 3.92569 R15 2.04812 -0.00002 0.00000 -0.00008 -0.00008 2.04804 R16 2.04579 -0.00003 0.00000 0.00001 0.00001 2.04580 R17 2.05039 -0.00002 0.00000 0.00009 0.00009 2.05048 R18 2.74802 -0.00004 0.00000 -0.00049 -0.00049 2.74752 R19 2.69822 -0.00002 0.00000 0.00005 0.00005 2.69827 A1 2.09756 0.00001 0.00000 0.00003 0.00003 2.09759 A2 2.12715 0.00000 0.00000 0.00002 0.00002 2.12717 A3 2.05848 0.00000 0.00000 -0.00005 -0.00005 2.05843 A4 2.12375 -0.00004 0.00000 0.00010 0.00010 2.12386 A5 2.11724 0.00002 0.00000 0.00001 0.00001 2.11725 A6 2.04213 0.00002 0.00000 -0.00011 -0.00011 2.04202 A7 2.06245 0.00005 0.00000 -0.00020 -0.00020 2.06226 A8 2.10315 0.00024 0.00000 -0.00014 -0.00014 2.10301 A9 2.10986 -0.00030 0.00000 0.00028 0.00028 2.11013 A10 2.05096 0.00001 0.00000 0.00001 0.00001 2.05097 A11 2.12231 -0.00011 0.00000 0.00020 0.00020 2.12250 A12 2.10324 0.00010 0.00000 -0.00020 -0.00020 2.10304 A13 2.12241 -0.00003 0.00000 0.00007 0.00007 2.12248 A14 2.04213 0.00001 0.00000 -0.00006 -0.00006 2.04207 A15 2.11847 0.00002 0.00000 -0.00001 -0.00001 2.11846 A16 2.10881 0.00001 0.00000 -0.00002 -0.00002 2.10879 A17 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A18 2.12105 0.00000 0.00000 0.00004 0.00004 2.12109 A19 2.16412 -0.00003 0.00000 0.00023 0.00023 2.16435 A20 1.67449 -0.00057 0.00000 -0.00137 -0.00137 1.67313 A21 2.13140 0.00005 0.00000 -0.00014 -0.00014 2.13126 A22 1.43453 0.00003 0.00000 -0.00150 -0.00150 1.43303 A23 1.97801 0.00001 0.00000 0.00020 0.00020 1.97821 A24 1.72779 0.00043 0.00000 0.00101 0.00101 1.72880 A25 2.12611 0.00004 0.00000 0.00028 0.00028 2.12639 A26 2.14651 0.00004 0.00000 0.00014 0.00014 2.14665 A27 1.94809 -0.00003 0.00000 -0.00012 -0.00012 1.94797 A28 2.12801 -0.00057 0.00000 0.00031 0.00031 2.12832 A29 2.24671 0.00003 0.00000 0.00029 0.00029 2.24699 D1 -0.02047 -0.00003 0.00000 0.00002 0.00002 -0.02045 D2 3.13277 -0.00001 0.00000 0.00003 0.00003 3.13280 D3 3.12314 -0.00003 0.00000 0.00003 0.00003 3.12316 D4 -0.00681 0.00000 0.00000 0.00004 0.00004 -0.00678 D5 -0.00485 -0.00002 0.00000 -0.00003 -0.00003 -0.00487 D6 3.13759 0.00001 0.00000 -0.00003 -0.00003 3.13756 D7 3.13481 -0.00003 0.00000 -0.00003 -0.00003 3.13478 D8 -0.00593 0.00000 0.00000 -0.00003 -0.00003 -0.00597 D9 0.02959 0.00008 0.00000 0.00003 0.00003 0.02962 D10 3.03908 -0.00003 0.00000 -0.00042 -0.00042 3.03866 D11 -3.12317 0.00005 0.00000 0.00003 0.00003 -3.12314 D12 -0.11367 -0.00006 0.00000 -0.00043 -0.00043 -0.11410 D13 -0.01409 -0.00007 0.00000 -0.00008 -0.00008 -0.01418 D14 3.00419 -0.00015 0.00000 -0.00009 -0.00009 3.00410 D15 -3.02306 0.00000 0.00000 0.00041 0.00041 -3.02265 D16 -0.00478 -0.00008 0.00000 0.00041 0.00041 -0.00437 D17 2.88184 0.00005 0.00000 0.00162 0.00162 2.88346 D18 -1.92524 -0.00030 0.00000 -0.00110 -0.00110 -1.92634 D19 -0.10079 -0.00016 0.00000 -0.00084 -0.00084 -0.10163 D20 -0.39546 -0.00004 0.00000 0.00111 0.00111 -0.39435 D21 1.08064 -0.00039 0.00000 -0.00160 -0.00160 1.07903 D22 2.90509 -0.00024 0.00000 -0.00135 -0.00135 2.90374 D23 -0.01007 0.00002 0.00000 0.00008 0.00008 -0.00999 D24 -3.13213 -0.00001 0.00000 0.00008 0.00008 -3.13206 D25 -3.02977 0.00011 0.00000 0.00006 0.00006 -3.02971 D26 0.13135 0.00009 0.00000 0.00005 0.00005 0.13140 D27 -3.04866 0.00011 0.00000 0.00044 0.00044 -3.04822 D28 0.49675 -0.00001 0.00000 -0.00048 -0.00048 0.49627 D29 -0.03402 0.00003 0.00000 0.00045 0.00045 -0.03357 D30 -2.77180 -0.00010 0.00000 -0.00047 -0.00047 -2.77226 D31 0.02016 0.00003 0.00000 -0.00003 -0.00003 0.02014 D32 -3.12231 -0.00001 0.00000 -0.00003 -0.00003 -3.12234 D33 3.14138 0.00005 0.00000 -0.00002 -0.00002 3.14136 D34 -0.00109 0.00002 0.00000 -0.00002 -0.00002 -0.00112 D35 -0.98806 0.00000 0.00000 -0.00022 -0.00022 -0.98828 D36 1.16885 0.00002 0.00000 0.00009 0.00010 1.16895 D37 3.13272 0.00000 0.00000 0.00005 0.00005 3.13277 D38 -1.82113 0.00003 0.00000 0.00061 0.00061 -1.82052 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.005346 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-8.072614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999312 0.338986 -0.599123 2 6 0 -2.101553 1.232854 -0.120779 3 6 0 -0.870335 0.806235 0.534909 4 6 0 -0.603001 -0.625045 0.633836 5 6 0 -1.601582 -1.537883 0.082107 6 6 0 -2.740761 -1.081616 -0.490692 7 1 0 0.892062 1.517381 1.585266 8 1 0 -3.926189 0.653528 -1.073452 9 1 0 -2.273812 2.306884 -0.200014 10 6 0 0.076857 1.726217 0.902104 11 6 0 0.599625 -1.102045 1.090002 12 1 0 -1.397998 -2.604443 0.168586 13 1 0 -3.493136 -1.764322 -0.886036 14 1 0 0.833553 -2.159049 1.085195 15 8 0 1.489897 1.150142 -0.507498 16 16 0 1.983804 -0.214939 -0.588182 17 8 0 3.240302 -0.737621 -0.155977 18 1 0 1.223326 -0.557905 1.791631 19 1 0 -0.006763 2.774758 0.641071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457010 1.458708 0.000000 4 C 2.862140 2.503375 1.459388 0.000000 5 C 2.437285 2.822785 2.496927 1.461110 0.000000 6 C 1.448004 2.429443 2.848567 2.458259 1.354255 7 H 4.615514 3.457351 2.171410 2.780364 4.220473 8 H 1.087669 2.138341 3.456644 3.948817 3.397263 9 H 2.135009 1.090638 2.182157 3.476078 3.913275 10 C 3.693360 2.456657 1.370537 2.462236 3.760838 11 C 4.228718 3.770159 2.471930 1.371833 2.459902 12 H 3.437638 3.911978 3.470641 2.183230 1.089254 13 H 2.179468 3.391929 3.937757 3.458444 2.136948 14 H 4.875240 4.644806 3.463951 2.149554 2.705904 15 O 4.562825 3.613157 2.602994 2.972230 4.138884 16 S 5.013821 4.359439 3.232683 2.890169 3.880008 17 O 6.347303 5.693806 4.445014 3.925234 4.913344 18 H 4.934652 4.233078 2.797077 2.163439 3.444261 19 H 4.052952 2.710356 2.152234 3.451697 4.631929 6 7 8 9 10 6 C 0.000000 7 H 4.925626 0.000000 8 H 2.180727 5.570508 0.000000 9 H 3.432851 3.719315 2.495362 0.000000 10 C 4.214591 1.083920 4.591063 2.660354 0.000000 11 C 3.695563 2.681827 5.314655 4.641290 2.882301 12 H 2.134634 4.923494 4.306829 5.002405 4.633343 13 H 1.090161 6.008899 2.463464 4.304892 5.303409 14 H 4.052160 3.710745 5.935106 5.590352 3.962500 15 O 4.783251 2.207245 5.468173 3.949444 2.077383 16 S 4.804388 2.986086 5.993141 4.963624 3.102497 17 O 6.000291 3.692045 7.357693 6.298921 4.146977 18 H 4.604048 2.111666 6.016126 4.940004 2.706079 19 H 4.860787 1.811185 4.775050 2.462893 1.083775 11 12 13 14 15 11 C 0.000000 12 H 2.663964 0.000000 13 H 4.592823 2.491512 0.000000 14 H 1.082591 2.453237 4.770932 0.000000 15 O 2.901195 4.784761 5.785154 3.730711 0.000000 16 S 2.349300 4.209396 5.699664 2.811198 1.453926 17 O 2.942524 5.010409 6.850276 3.058334 2.598295 18 H 1.085069 3.700531 5.556109 1.792940 2.876539 19 H 3.949538 5.576252 5.923689 5.024523 2.489695 16 17 18 19 16 S 0.000000 17 O 1.427861 0.000000 18 H 2.521797 2.809567 0.000000 19 H 3.796276 4.849282 3.734107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010481 0.271732 -0.593066 2 6 0 -2.130282 1.197448 -0.143526 3 6 0 -0.885356 0.815442 0.513786 4 6 0 -0.584716 -0.606474 0.646396 5 6 0 -1.565755 -1.555276 0.124687 6 6 0 -2.718802 -1.139473 -0.451158 7 1 0 0.867165 1.592492 1.533534 8 1 0 -3.947399 0.553176 -1.068459 9 1 0 -2.327576 2.264970 -0.248237 10 6 0 0.042935 1.765595 0.851212 11 6 0 0.631470 -1.044478 1.105711 12 1 0 -1.337268 -2.614439 0.236230 13 1 0 -3.457942 -1.848769 -0.824016 14 1 0 0.889475 -2.095689 1.125546 15 8 0 1.459507 1.186623 -0.553649 16 16 0 1.983965 -0.168487 -0.603852 17 8 0 3.254896 -0.651525 -0.167738 18 1 0 1.247151 -0.468920 1.789117 19 1 0 -0.066354 2.805102 0.564767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112225 0.6908466 0.5919372 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 337.3144245973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000641 -0.000021 -0.000304 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777664165E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.000000279 -0.000000536 -0.000000245 2 6 0.000001419 -0.000000290 0.000000020 3 6 -0.000005129 -0.000000167 0.000005436 4 6 0.000000051 0.000003408 -0.000008704 5 6 0.000000760 -0.000000247 -0.000000126 6 6 -0.000000156 0.000000673 -0.000000243 7 1 -0.000000207 -0.000000607 0.000000442 8 1 0.000000104 -0.000000045 -0.000000067 9 1 -0.000000123 -0.000000014 0.000000207 10 6 0.000008330 0.000002261 -0.000002747 11 6 0.000005558 -0.000002774 0.000001407 12 1 -0.000000100 0.000000084 0.000000338 13 1 -0.000000063 0.000000002 -0.000000011 14 1 0.000000586 0.000001083 -0.000001635 15 8 -0.000001693 0.000004515 -0.000004115 16 16 -0.000004820 -0.000008866 0.000010864 17 8 0.000000825 -0.000000640 -0.000000629 18 1 0.000000817 0.000000137 -0.000001617 19 1 -0.000005880 0.000002024 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010864 RMS 0.000003190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033868 RMS 0.000006075 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09854 0.00591 0.00773 0.00864 0.01104 Eigenvalues --- 0.01717 0.01994 0.02276 0.02278 0.02390 Eigenvalues --- 0.02683 0.02775 0.03054 0.03224 0.03910 Eigenvalues --- 0.04972 0.06391 0.06846 0.07874 0.08311 Eigenvalues --- 0.10279 0.10631 0.10742 0.10947 0.11169 Eigenvalues --- 0.11187 0.13917 0.14821 0.14978 0.16454 Eigenvalues --- 0.18984 0.22764 0.25816 0.26252 0.26347 Eigenvalues --- 0.26674 0.27343 0.27494 0.27831 0.28060 Eigenvalues --- 0.28936 0.40275 0.41180 0.42365 0.45136 Eigenvalues --- 0.49617 0.60195 0.64060 0.67683 0.70744 Eigenvalues --- 0.81411 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R18 D20 1 0.70426 -0.29830 -0.24809 -0.19674 0.19253 A29 D17 A24 D21 R9 1 0.15560 0.15535 -0.15233 0.14563 -0.13893 RFO step: Lambda0=5.195303722D-09 Lambda=-1.43995623D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.58994 0.00000 0.00000 -0.00002 -0.00002 2.58992 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59239 0.00001 0.00000 0.00001 0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R14 3.92569 -0.00001 0.00000 0.00037 0.00037 3.92606 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R18 2.74752 0.00001 0.00000 0.00000 0.00000 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10301 0.00001 0.00000 -0.00002 -0.00002 2.10299 A9 2.11013 -0.00001 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12250 0.00000 0.00000 0.00002 0.00002 2.12253 A12 2.10304 0.00000 0.00000 -0.00002 -0.00002 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A20 1.67313 -0.00003 0.00000 -0.00009 -0.00009 1.67304 A21 2.13126 0.00000 0.00000 -0.00004 -0.00004 2.13122 A22 1.43303 0.00000 0.00000 -0.00014 -0.00014 1.43288 A23 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A24 1.72880 0.00002 0.00000 0.00022 0.00022 1.72902 A25 2.12639 0.00000 0.00000 0.00000 0.00000 2.12638 A26 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A27 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 A28 2.12832 -0.00003 0.00000 -0.00010 -0.00010 2.12823 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 -0.02045 0.00000 0.00000 0.00002 0.00002 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00485 D6 3.13756 0.00000 0.00000 0.00002 0.00002 3.13759 D7 3.13478 0.00000 0.00000 0.00003 0.00003 3.13480 D8 -0.00597 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 0.02962 0.00000 0.00000 -0.00008 -0.00008 0.02954 D10 3.03866 0.00000 0.00000 -0.00013 -0.00013 3.03853 D11 -3.12314 0.00000 0.00000 -0.00007 -0.00007 -3.12321 D12 -0.11410 0.00000 0.00000 -0.00012 -0.00012 -0.11423 D13 -0.01418 0.00000 0.00000 0.00010 0.00010 -0.01408 D14 3.00410 0.00000 0.00000 0.00016 0.00016 3.00426 D15 -3.02265 0.00000 0.00000 0.00015 0.00015 -3.02250 D16 -0.00437 0.00000 0.00000 0.00021 0.00021 -0.00416 D17 2.88346 0.00000 0.00000 0.00014 0.00014 2.88360 D18 -1.92634 -0.00001 0.00000 -0.00009 -0.00009 -1.92642 D19 -0.10163 0.00000 0.00000 0.00011 0.00011 -0.10152 D20 -0.39435 0.00000 0.00000 0.00009 0.00009 -0.39427 D21 1.07903 -0.00002 0.00000 -0.00014 -0.00014 1.07889 D22 2.90374 -0.00001 0.00000 0.00005 0.00005 2.90379 D23 -0.00999 0.00000 0.00000 -0.00006 -0.00006 -0.01004 D24 -3.13206 0.00000 0.00000 -0.00005 -0.00005 -3.13210 D25 -3.02971 0.00000 0.00000 -0.00012 -0.00012 -3.02983 D26 0.13140 0.00000 0.00000 -0.00011 -0.00011 0.13130 D27 -3.04822 0.00000 0.00000 -0.00007 -0.00007 -3.04829 D28 0.49627 0.00000 0.00000 -0.00006 -0.00006 0.49621 D29 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D30 -2.77226 0.00000 0.00000 0.00000 0.00000 -2.77227 D31 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D34 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D35 -0.98828 0.00000 0.00000 -0.00015 -0.00015 -0.98843 D36 1.16895 0.00000 0.00000 -0.00012 -0.00012 1.16883 D37 3.13277 0.00000 0.00000 -0.00014 -0.00014 3.13263 D38 -1.82052 0.00000 0.00000 0.00007 0.00007 -1.82046 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-4.602140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6882 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3094 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1586 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4935 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9018 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6104 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6093 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3788 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.008 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8632 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1123 -DE/DX = 0.0 ! ! A22 A(7,10,15) 82.1064 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3431 -DE/DX = 0.0 ! ! A24 A(15,10,19) 99.0527 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.833 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.9941 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.6104 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.9438 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1715 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9441 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2793 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7692 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6096 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3419 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6972 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.1024 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9429 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5376 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8123 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1852 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2504 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2101 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.371 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8231 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5948 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8241 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.372 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5721 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5896 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5289 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6503 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4344 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9236 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8389 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1538 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8967 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9865 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.064 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -56.6241 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 66.9759 -DE/DX = 0.0 ! ! D37 D(19,10,15,16) 179.4944 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) -104.3084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999312 0.338986 -0.599123 2 6 0 -2.101553 1.232854 -0.120779 3 6 0 -0.870335 0.806235 0.534909 4 6 0 -0.603001 -0.625045 0.633836 5 6 0 -1.601582 -1.537883 0.082107 6 6 0 -2.740761 -1.081616 -0.490692 7 1 0 0.892062 1.517381 1.585266 8 1 0 -3.926189 0.653528 -1.073452 9 1 0 -2.273812 2.306884 -0.200014 10 6 0 0.076857 1.726217 0.902104 11 6 0 0.599625 -1.102045 1.090002 12 1 0 -1.397998 -2.604443 0.168586 13 1 0 -3.493136 -1.764322 -0.886036 14 1 0 0.833553 -2.159049 1.085195 15 8 0 1.489897 1.150142 -0.507498 16 16 0 1.983804 -0.214939 -0.588182 17 8 0 3.240302 -0.737621 -0.155977 18 1 0 1.223326 -0.557905 1.791631 19 1 0 -0.006763 2.774758 0.641071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457010 1.458708 0.000000 4 C 2.862140 2.503375 1.459388 0.000000 5 C 2.437285 2.822785 2.496927 1.461110 0.000000 6 C 1.448004 2.429443 2.848567 2.458259 1.354255 7 H 4.615514 3.457351 2.171410 2.780364 4.220473 8 H 1.087669 2.138341 3.456644 3.948817 3.397263 9 H 2.135009 1.090638 2.182157 3.476078 3.913275 10 C 3.693360 2.456657 1.370537 2.462236 3.760838 11 C 4.228718 3.770159 2.471930 1.371833 2.459902 12 H 3.437638 3.911978 3.470641 2.183230 1.089254 13 H 2.179468 3.391929 3.937757 3.458444 2.136948 14 H 4.875240 4.644806 3.463951 2.149554 2.705904 15 O 4.562825 3.613157 2.602994 2.972230 4.138884 16 S 5.013821 4.359439 3.232683 2.890169 3.880008 17 O 6.347303 5.693806 4.445014 3.925234 4.913344 18 H 4.934652 4.233078 2.797077 2.163439 3.444261 19 H 4.052952 2.710356 2.152234 3.451697 4.631929 6 7 8 9 10 6 C 0.000000 7 H 4.925626 0.000000 8 H 2.180727 5.570508 0.000000 9 H 3.432851 3.719315 2.495362 0.000000 10 C 4.214591 1.083920 4.591063 2.660354 0.000000 11 C 3.695563 2.681827 5.314655 4.641290 2.882301 12 H 2.134634 4.923494 4.306829 5.002405 4.633343 13 H 1.090161 6.008899 2.463464 4.304892 5.303409 14 H 4.052160 3.710745 5.935106 5.590352 3.962500 15 O 4.783251 2.207245 5.468173 3.949444 2.077383 16 S 4.804388 2.986086 5.993141 4.963624 3.102497 17 O 6.000291 3.692045 7.357693 6.298921 4.146977 18 H 4.604048 2.111666 6.016126 4.940004 2.706079 19 H 4.860787 1.811185 4.775050 2.462893 1.083775 11 12 13 14 15 11 C 0.000000 12 H 2.663964 0.000000 13 H 4.592823 2.491512 0.000000 14 H 1.082591 2.453237 4.770932 0.000000 15 O 2.901195 4.784761 5.785154 3.730711 0.000000 16 S 2.349300 4.209396 5.699664 2.811198 1.453926 17 O 2.942524 5.010409 6.850276 3.058334 2.598295 18 H 1.085069 3.700531 5.556109 1.792940 2.876539 19 H 3.949538 5.576252 5.923689 5.024523 2.489695 16 17 18 19 16 S 0.000000 17 O 1.427861 0.000000 18 H 2.521797 2.809567 0.000000 19 H 3.796276 4.849282 3.734107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010481 0.271732 -0.593066 2 6 0 -2.130282 1.197448 -0.143526 3 6 0 -0.885356 0.815442 0.513786 4 6 0 -0.584716 -0.606474 0.646396 5 6 0 -1.565755 -1.555276 0.124687 6 6 0 -2.718802 -1.139473 -0.451158 7 1 0 0.867165 1.592492 1.533534 8 1 0 -3.947399 0.553176 -1.068459 9 1 0 -2.327576 2.264970 -0.248237 10 6 0 0.042935 1.765595 0.851212 11 6 0 0.631470 -1.044478 1.105711 12 1 0 -1.337268 -2.614439 0.236230 13 1 0 -3.457942 -1.848769 -0.824016 14 1 0 0.889475 -2.095689 1.125546 15 8 0 1.459507 1.186623 -0.553649 16 16 0 1.983965 -0.168487 -0.603852 17 8 0 3.254896 -0.651525 -0.167738 18 1 0 1.247151 -0.468920 1.789117 19 1 0 -0.066354 2.805102 0.564767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112225 0.6908466 0.5919372 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99242 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823313 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638777 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801875 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852234 Mulliken charges: 1 1 C -0.221144 2 C -0.069777 3 C -0.142568 4 C 0.204499 5 C -0.259786 6 C -0.055113 7 H 0.147591 8 H 0.154484 9 H 0.143321 10 C -0.089160 11 C -0.543440 12 H 0.160585 13 H 0.141271 14 H 0.176687 15 O -0.638777 16 S 1.198125 17 O -0.633137 18 H 0.178573 19 H 0.147766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066660 2 C 0.073544 3 C -0.142568 4 C 0.204499 5 C -0.099201 6 C 0.086159 10 C 0.206198 11 C -0.188180 15 O -0.638777 16 S 1.198125 17 O -0.633137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8194 Y= 0.5591 Z= -0.3810 Tot= 2.8994 N-N= 3.373144245973D+02 E-N=-6.031456800907D+02 KE=-3.430472042235D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.999311982,0.338985767,-0.59 91234572|C,-2.1015526522,1.2328541367,-0.1207789204|C,-0.8703346028,0. 8062348945,0.5349092936|C,-0.6030014183,-0.6250446891,0.6338360533|C,- 1.6015823946,-1.5378830552,0.0821071625|C,-2.7407610015,-1.0816156521, -0.4906920594|H,0.8920621231,1.5173808075,1.5852664931|H,-3.9261887337 ,0.6535279215,-1.0734515739|H,-2.2738118492,2.3068842828,-0.2000140982 |C,0.0768569709,1.7262170899,0.9021035668|C,0.5996246866,-1.1020447639 ,1.0900019959|H,-1.3979979941,-2.6044430387,0.1685855905|H,-3.49313561 47,-1.7643216881,-0.886035604|H,0.8335530258,-2.1590488091,1.085195423 3|O,1.4898971161,1.1501418432,-0.5074976007|S,1.9838040492,-0.21493912 83,-0.588182034|O,3.2403024599,-0.7376213834,-0.1559771872|H,1.2233260 681,-0.5579049765,1.7916305483|H,-0.0067632565,2.7747584414,0.64107140 78||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=7.099e-009|R MSF=3.190e-006|Dipole=-1.1028456,0.2489435,-0.1516171|PG=C01 [X(C8H8O2 S1)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:44:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.999311982,0.338985767,-0.5991234572 C,0,-2.1015526522,1.2328541367,-0.1207789204 C,0,-0.8703346028,0.8062348945,0.5349092936 C,0,-0.6030014183,-0.6250446891,0.6338360533 C,0,-1.6015823946,-1.5378830552,0.0821071625 C,0,-2.7407610015,-1.0816156521,-0.4906920594 H,0,0.8920621231,1.5173808075,1.5852664931 H,0,-3.9261887337,0.6535279215,-1.0734515739 H,0,-2.2738118492,2.3068842828,-0.2000140982 C,0,0.0768569709,1.7262170899,0.9021035668 C,0,0.5996246866,-1.1020447639,1.0900019959 H,0,-1.3979979941,-2.6044430387,0.1685855905 H,0,-3.4931356147,-1.7643216881,-0.886035604 H,0,0.8335530258,-2.1590488091,1.0851954233 O,0,1.4898971161,1.1501418432,-0.5074976007 S,0,1.9838040492,-0.2149391283,-0.588182034 O,0,3.2403024599,-0.7376213834,-0.1559771872 H,0,1.2233260681,-0.5579049765,1.7916305483 H,0,-0.0067632565,2.7747584414,0.6410714078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6882 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3094 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1586 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4935 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9018 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5119 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6104 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6093 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0022 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3788 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8245 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6458 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.008 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8632 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.1123 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 82.1064 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3431 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 99.0527 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.833 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 122.9941 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.6104 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 121.9438 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1715 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9441 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3884 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2793 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7692 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6096 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3419 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6972 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.1024 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9429 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5376 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8123 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1225 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1852 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2504 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2101 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.371 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.8231 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.5948 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8241 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.372 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5721 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4536 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5896 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5289 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6503 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.4344 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9236 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8389 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1538 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8967 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9865 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.064 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -56.6241 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 66.9759 calculate D2E/DX2 analytically ! ! D37 D(19,10,15,16) 179.4944 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) -104.3084 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 -2.999312 0.338986 -0.599123 2 6 0 -2.101553 1.232854 -0.120779 3 6 0 -0.870335 0.806235 0.534909 4 6 0 -0.603001 -0.625045 0.633836 5 6 0 -1.601582 -1.537883 0.082107 6 6 0 -2.740761 -1.081616 -0.490692 7 1 0 0.892062 1.517381 1.585266 8 1 0 -3.926189 0.653528 -1.073452 9 1 0 -2.273812 2.306884 -0.200014 10 6 0 0.076857 1.726217 0.902104 11 6 0 0.599625 -1.102045 1.090002 12 1 0 -1.397998 -2.604443 0.168586 13 1 0 -3.493136 -1.764322 -0.886036 14 1 0 0.833553 -2.159049 1.085195 15 8 0 1.489897 1.150142 -0.507498 16 16 0 1.983804 -0.214939 -0.588182 17 8 0 3.240302 -0.737621 -0.155977 18 1 0 1.223326 -0.557905 1.791631 19 1 0 -0.006763 2.774758 0.641071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457010 1.458708 0.000000 4 C 2.862140 2.503375 1.459388 0.000000 5 C 2.437285 2.822785 2.496927 1.461110 0.000000 6 C 1.448004 2.429443 2.848567 2.458259 1.354255 7 H 4.615514 3.457351 2.171410 2.780364 4.220473 8 H 1.087669 2.138341 3.456644 3.948817 3.397263 9 H 2.135009 1.090638 2.182157 3.476078 3.913275 10 C 3.693360 2.456657 1.370537 2.462236 3.760838 11 C 4.228718 3.770159 2.471930 1.371833 2.459902 12 H 3.437638 3.911978 3.470641 2.183230 1.089254 13 H 2.179468 3.391929 3.937757 3.458444 2.136948 14 H 4.875240 4.644806 3.463951 2.149554 2.705904 15 O 4.562825 3.613157 2.602994 2.972230 4.138884 16 S 5.013821 4.359439 3.232683 2.890169 3.880008 17 O 6.347303 5.693806 4.445014 3.925234 4.913344 18 H 4.934652 4.233078 2.797077 2.163439 3.444261 19 H 4.052952 2.710356 2.152234 3.451697 4.631929 6 7 8 9 10 6 C 0.000000 7 H 4.925626 0.000000 8 H 2.180727 5.570508 0.000000 9 H 3.432851 3.719315 2.495362 0.000000 10 C 4.214591 1.083920 4.591063 2.660354 0.000000 11 C 3.695563 2.681827 5.314655 4.641290 2.882301 12 H 2.134634 4.923494 4.306829 5.002405 4.633343 13 H 1.090161 6.008899 2.463464 4.304892 5.303409 14 H 4.052160 3.710745 5.935106 5.590352 3.962500 15 O 4.783251 2.207245 5.468173 3.949444 2.077383 16 S 4.804388 2.986086 5.993141 4.963624 3.102497 17 O 6.000291 3.692045 7.357693 6.298921 4.146977 18 H 4.604048 2.111666 6.016126 4.940004 2.706079 19 H 4.860787 1.811185 4.775050 2.462893 1.083775 11 12 13 14 15 11 C 0.000000 12 H 2.663964 0.000000 13 H 4.592823 2.491512 0.000000 14 H 1.082591 2.453237 4.770932 0.000000 15 O 2.901195 4.784761 5.785154 3.730711 0.000000 16 S 2.349300 4.209396 5.699664 2.811198 1.453926 17 O 2.942524 5.010409 6.850276 3.058334 2.598295 18 H 1.085069 3.700531 5.556109 1.792940 2.876539 19 H 3.949538 5.576252 5.923689 5.024523 2.489695 16 17 18 19 16 S 0.000000 17 O 1.427861 0.000000 18 H 2.521797 2.809567 0.000000 19 H 3.796276 4.849282 3.734107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010481 0.271732 -0.593066 2 6 0 -2.130282 1.197448 -0.143526 3 6 0 -0.885356 0.815442 0.513786 4 6 0 -0.584716 -0.606474 0.646396 5 6 0 -1.565755 -1.555276 0.124687 6 6 0 -2.718802 -1.139473 -0.451158 7 1 0 0.867165 1.592492 1.533534 8 1 0 -3.947399 0.553176 -1.068459 9 1 0 -2.327576 2.264970 -0.248237 10 6 0 0.042935 1.765595 0.851212 11 6 0 0.631470 -1.044478 1.105711 12 1 0 -1.337268 -2.614439 0.236230 13 1 0 -3.457942 -1.848769 -0.824016 14 1 0 0.889475 -2.095689 1.125546 15 8 0 1.459507 1.186623 -0.553649 16 16 0 1.983965 -0.168487 -0.603852 17 8 0 3.254896 -0.651525 -0.167738 18 1 0 1.247151 -0.468920 1.789117 19 1 0 -0.066354 2.805102 0.564767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112225 0.6908466 0.5919372 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 337.3144245973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777664029E-02 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-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=3.79D-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=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08058 -1.01845 -0.99242 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823313 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638777 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801875 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852234 Mulliken charges: 1 1 C -0.221144 2 C -0.069777 3 C -0.142568 4 C 0.204499 5 C -0.259786 6 C -0.055113 7 H 0.147591 8 H 0.154484 9 H 0.143321 10 C -0.089160 11 C -0.543440 12 H 0.160585 13 H 0.141271 14 H 0.176687 15 O -0.638777 16 S 1.198125 17 O -0.633137 18 H 0.178573 19 H 0.147766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066660 2 C 0.073544 3 C -0.142568 4 C 0.204499 5 C -0.099201 6 C 0.086159 10 C 0.206198 11 C -0.188180 15 O -0.638777 16 S 1.198125 17 O -0.633137 APT charges: 1 1 C -0.438984 2 C 0.039208 3 C -0.430175 4 C 0.488872 5 C -0.407760 6 C 0.118550 7 H 0.129426 8 H 0.201001 9 H 0.161253 10 C 0.039395 11 C -0.885489 12 H 0.183926 13 H 0.172894 14 H 0.227715 15 O -0.536387 16 S 1.399822 17 O -0.835826 18 H 0.186798 19 H 0.185743 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237983 2 C 0.200461 3 C -0.430175 4 C 0.488872 5 C -0.223834 6 C 0.291444 10 C 0.354564 11 C -0.470975 15 O -0.536387 16 S 1.399822 17 O -0.835826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8194 Y= 0.5591 Z= -0.3810 Tot= 2.8994 N-N= 3.373144245973D+02 E-N=-6.031456800913D+02 KE=-3.430472042127D+01 Exact polarizability: 159.956 -11.119 117.258 17.460 0.059 47.190 Approx polarizability: 127.250 -14.941 106.603 18.814 -1.832 37.927 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 --- -351.5723 -1.4186 -0.6821 -0.4121 0.0940 0.4822 Low frequencies --- 1.0548 66.1069 95.9935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2652206 37.3973427 41.2854010 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 -- -351.5723 66.1069 95.9935 Red. masses -- 7.2562 7.5127 5.8463 Frc consts -- 0.5284 0.0193 0.0317 IR Inten -- 33.3364 3.0346 0.9185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 4 5 6 A A A Frequencies -- 107.7648 158.3149 218.2684 Red. masses -- 5.0010 13.1310 5.5476 Frc consts -- 0.0342 0.1939 0.1557 IR Inten -- 3.9390 6.9531 38.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.18 -0.13 0.37 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 7 8 9 A A A Frequencies -- 239.2768 291.7816 303.9503 Red. masses -- 3.7029 10.5486 10.8968 Frc consts -- 0.1249 0.5291 0.5931 IR Inten -- 8.3054 42.1504 109.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0495 419.6435 436.5544 Red. masses -- 2.7372 2.6538 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5765 4.4528 8.3228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 17 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 19 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2555 489.3911 558.2117 Red. masses -- 2.8235 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6138 0.5090 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 16 17 18 A A A Frequencies -- 707.5532 712.6804 747.4452 Red. masses -- 1.4228 1.7249 1.1259 Frc consts -- 0.4197 0.5162 0.3706 IR Inten -- 21.3572 0.7160 7.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7851 822.3772 855.4568 Red. masses -- 1.2855 5.2310 2.8849 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7214 5.3822 28.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.3669 897.8418 945.4705 Red. masses -- 4.4491 1.6013 1.5383 Frc consts -- 2.0921 0.7606 0.8102 IR Inten -- 84.1983 16.4008 6.3017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 18 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 19 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6366 962.5791 985.6920 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0104 1.4687 3.7744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 1040.5304 1058.0279 1106.3662 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5493 19.8560 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9193 1178.5605 1194.4462 Red. masses -- 1.3699 11.5584 1.0587 Frc consts -- 1.0991 9.4591 0.8900 IR Inten -- 11.9729 266.7530 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.4410 1301.9305 1322.5761 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0053 27.1059 23.0369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6760 1382.1745 1448.0953 Red. masses -- 1.9049 1.9547 6.5214 Frc consts -- 2.0749 2.2002 8.0572 IR Inten -- 7.2027 14.5248 16.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 19 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 40 41 42 A A A Frequencies -- 1572.7314 1651.1067 1658.8138 Red. masses -- 8.3363 9.6259 9.8552 Frc consts -- 12.1487 15.4612 15.9775 IR Inten -- 140.3163 98.4161 18.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2740 2707.7541 2709.9316 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6919 34.8104 63.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 0.02 -0.07 0.00 0.16 -0.52 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 46 47 48 A A A Frequencies -- 2743.8991 2746.8385 2756.4959 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5683 50.1973 71.8870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2302 2765.5668 2776.0102 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1276 209.4115 111.9743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.335432612.361543048.87277 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00492 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) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01122 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.0 (Joules/Mol) 82.76769 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.05 227.78 314.04 (Kelvin) 344.27 419.81 437.32 500.77 603.77 628.10 644.94 704.12 803.14 1018.01 1025.39 1075.41 1170.85 1183.22 1230.81 1285.35 1291.79 1360.32 1374.95 1384.93 1418.19 1497.09 1522.26 1591.81 1678.93 1695.68 1718.54 1829.32 1873.19 1902.89 1956.27 1988.64 2083.48 2262.81 2375.57 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.79 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= 0.092076 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 0.857503D-44 -44.066765 -101.467475 Total V=0 0.400224D+17 16.602303 38.228216 Vib (Bot) 0.104667D-57 -57.980189 -133.504318 Vib (Bot) 1 0.312144D+01 0.494355 1.138295 Vib (Bot) 2 0.213956D+01 0.330324 0.760599 Vib (Bot) 3 0.190144D+01 0.279082 0.642611 Vib (Bot) 4 0.127764D+01 0.106409 0.245017 Vib (Bot) 5 0.906896D+00 -0.042442 -0.097727 Vib (Bot) 6 0.819743D+00 -0.086323 -0.198765 Vib (Bot) 7 0.654761D+00 -0.183917 -0.423485 Vib (Bot) 8 0.624286D+00 -0.204616 -0.471147 Vib (Bot) 9 0.530765D+00 -0.275097 -0.633435 Vib (Bot) 10 0.418539D+00 -0.378264 -0.870985 Vib (Bot) 11 0.397074D+00 -0.401129 -0.923633 Vib (Bot) 12 0.383107D+00 -0.416680 -0.959441 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081812 Vib (Bot) 14 0.278914D+00 -0.554530 -1.276852 Vib (V=0) 0.488516D+03 2.688879 6.191373 Vib (V=0) 1 0.366123D+01 0.563627 1.297800 Vib (V=0) 2 0.269720D+01 0.430914 0.992216 Vib (V=0) 3 0.246608D+01 0.392007 0.902630 Vib (V=0) 4 0.187200D+01 0.272305 0.627005 Vib (V=0) 5 0.153560D+01 0.186277 0.428919 Vib (V=0) 6 0.146020D+01 0.164411 0.378571 Vib (V=0) 7 0.132384D+01 0.121835 0.280536 Vib (V=0) 8 0.129983D+01 0.113888 0.262236 Vib (V=0) 9 0.122919D+01 0.089618 0.206352 Vib (V=0) 10 0.115205D+01 0.061473 0.141547 Vib (V=0) 11 0.113849D+01 0.056329 0.129701 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 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 0.956996D+06 5.980910 13.771554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000279 -0.000000539 -0.000000246 2 6 0.000001421 -0.000000290 0.000000021 3 6 -0.000005130 -0.000000170 0.000005433 4 6 0.000000048 0.000003410 -0.000008705 5 6 0.000000762 -0.000000246 -0.000000125 6 6 -0.000000158 0.000000674 -0.000000243 7 1 -0.000000206 -0.000000607 0.000000441 8 1 0.000000104 -0.000000045 -0.000000067 9 1 -0.000000123 -0.000000014 0.000000206 10 6 0.000008332 0.000002262 -0.000002747 11 6 0.000005561 -0.000002774 0.000001408 12 1 -0.000000101 0.000000084 0.000000339 13 1 -0.000000063 0.000000002 -0.000000012 14 1 0.000000586 0.000001083 -0.000001635 15 8 -0.000001693 0.000004518 -0.000004117 16 16 -0.000004821 -0.000008870 0.000010865 17 8 0.000000825 -0.000000640 -0.000000627 18 1 0.000000816 0.000000137 -0.000001617 19 1 -0.000005880 0.000002024 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010865 RMS 0.000003191 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 0.000033881 RMS 0.000006077 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 --- -0.04917 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07157 0.08028 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11376 0.14278 0.14804 0.14990 0.16465 Eigenvalues --- 0.20323 0.24756 0.26095 0.26240 0.26409 Eigenvalues --- 0.26899 0.27406 0.27553 0.27990 0.28044 Eigenvalues --- 0.31120 0.40351 0.41656 0.43521 0.45662 Eigenvalues --- 0.49730 0.64045 0.64514 0.67275 0.71104 Eigenvalues --- 0.96864 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D20 R18 1 -0.74597 0.32289 0.27508 -0.21025 0.16784 D17 A29 R9 R6 R7 1 -0.16632 -0.15394 0.12891 -0.11368 0.11286 Angle between quadratic step and forces= 77.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016386 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59239 0.00001 0.00000 0.00001 0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R14 3.92569 -0.00001 0.00000 0.00034 0.00034 3.92602 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R18 2.74752 0.00001 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10301 0.00001 0.00000 -0.00002 -0.00002 2.10299 A9 2.11013 -0.00001 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12250 0.00000 0.00000 0.00002 0.00002 2.12252 A12 2.10304 0.00000 0.00000 -0.00002 -0.00002 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A20 1.67313 -0.00003 0.00000 -0.00008 -0.00008 1.67305 A21 2.13126 0.00000 0.00000 -0.00005 -0.00005 2.13122 A22 1.43303 0.00000 0.00000 -0.00014 -0.00014 1.43289 A23 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A24 1.72880 0.00002 0.00000 0.00023 0.00023 1.72903 A25 2.12639 0.00000 0.00000 0.00000 0.00000 2.12638 A26 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A27 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.12832 -0.00003 0.00000 -0.00009 -0.00009 2.12823 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 -0.02045 0.00000 0.00000 0.00002 0.00002 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D6 3.13756 0.00000 0.00000 0.00002 0.00002 3.13759 D7 3.13478 0.00000 0.00000 0.00003 0.00003 3.13481 D8 -0.00597 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 0.02962 0.00000 0.00000 -0.00009 -0.00009 0.02953 D10 3.03866 0.00000 0.00000 -0.00014 -0.00014 3.03852 D11 -3.12314 0.00000 0.00000 -0.00008 -0.00008 -3.12322 D12 -0.11410 0.00000 0.00000 -0.00013 -0.00013 -0.11423 D13 -0.01418 0.00000 0.00000 0.00011 0.00011 -0.01407 D14 3.00410 0.00000 0.00000 0.00016 0.00016 3.00427 D15 -3.02265 0.00000 0.00000 0.00016 0.00016 -3.02249 D16 -0.00437 0.00000 0.00000 0.00022 0.00022 -0.00415 D17 2.88346 0.00000 0.00000 0.00013 0.00013 2.88359 D18 -1.92634 -0.00001 0.00000 -0.00009 -0.00009 -1.92643 D19 -0.10163 0.00000 0.00000 0.00012 0.00012 -0.10151 D20 -0.39435 0.00000 0.00000 0.00007 0.00007 -0.39428 D21 1.07903 -0.00002 0.00000 -0.00015 -0.00015 1.07889 D22 2.90374 -0.00001 0.00000 0.00006 0.00006 2.90380 D23 -0.00999 0.00000 0.00000 -0.00006 -0.00006 -0.01004 D24 -3.13206 0.00000 0.00000 -0.00005 -0.00005 -3.13211 D25 -3.02971 0.00000 0.00000 -0.00012 -0.00012 -3.02983 D26 0.13140 0.00000 0.00000 -0.00011 -0.00011 0.13130 D27 -3.04822 0.00000 0.00000 -0.00007 -0.00007 -3.04830 D28 0.49627 0.00000 0.00000 -0.00005 -0.00005 0.49622 D29 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D30 -2.77226 0.00000 0.00000 0.00001 0.00001 -2.77225 D31 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D34 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D35 -0.98828 0.00000 0.00000 -0.00018 -0.00018 -0.98845 D36 1.16895 0.00000 0.00000 -0.00014 -0.00014 1.16881 D37 3.13277 0.00000 0.00000 -0.00016 -0.00016 3.13261 D38 -1.82052 0.00000 0.00000 0.00011 0.00011 -1.82042 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.654770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6882 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3094 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1586 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4935 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9018 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6104 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6093 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3788 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.008 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8632 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1123 -DE/DX = 0.0 ! ! A22 A(7,10,15) 82.1064 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3431 -DE/DX = 0.0 ! ! A24 A(15,10,19) 99.0527 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.833 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.9941 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.6104 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.9438 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1715 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9441 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2793 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7692 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6096 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3419 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6972 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.1024 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9429 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5376 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8123 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1852 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2504 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2101 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.371 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8231 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5948 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8241 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.372 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5721 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5896 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5289 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6503 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4344 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9236 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8389 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1538 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8967 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9865 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.064 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -56.6241 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 66.9759 -DE/DX = 0.0 ! ! D37 D(19,10,15,16) 179.4944 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:44:06 2017.