Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other di ene\XYLENETSDIENE2PM62.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 0.62019 -0.52943 1.63641 C 0.33371 0.70206 1.05776 C -0.99441 0.90138 0.41581 C -1.59603 -0.31994 -0.18324 C -0.88248 -1.58903 0.08103 C 0.01656 -1.70613 1.10943 H -2.56021 2.28727 -0.02006 H 1.40366 -0.62351 2.39021 H 0.80245 1.60701 1.47126 C -1.58824 2.10249 0.41358 H -1.19292 -2.45829 -0.50042 H 0.37365 -2.67905 1.44114 H -3.14851 -1.19345 -1.36204 O 0.65604 -0.74421 -1.27486 S 1.38686 0.39557 -0.73453 O 2.77171 0.44757 -0.35847 C -2.71849 -0.30664 -0.91798 H -3.28287 0.58973 -1.13261 H -1.15181 2.98585 0.85489 Add virtual bond connecting atoms O14 and C5 Dist= 4.19D+00. Add virtual bond connecting atoms S15 and C2 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4236 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0998 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1013 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4797 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3416 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.371 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.2179 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0882 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.081 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4578 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4359 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.382 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7782 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2653 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8083 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 118.9768 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 97.0377 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 115.6085 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 95.6742 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 103.126 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1266 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.0767 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7883 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.9287 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 123.4232 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 120.6475 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.563 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.8073 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 84.1824 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.2227 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 92.0758 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 100.0832 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.0209 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 119.1449 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 121.3472 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5576 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.6164 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.8223 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 114.7703 calculate D2E/DX2 analytically ! ! A29 A(2,15,14) 100.307 calculate D2E/DX2 analytically ! ! A30 A(2,15,16) 104.7556 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 127.5081 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.3433 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.6339 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.0218 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.6269 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9004 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.8352 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.1277 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -8.8542 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 100.4101 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.9854 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.1192 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -174.3644 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) -2.2598 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.8763 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 148.1064 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 177.877 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -3.1403 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 70.3777 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -110.6397 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) 62.1047 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) -71.3565 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) -57.9083 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) 168.6306 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) -175.8887 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) 50.6501 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 7.2204 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) -173.0581 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -171.7312 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) 7.9903 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -178.5583 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) 0.6968 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.3334 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) 179.5885 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 18.6436 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -168.5957 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,14) -70.2184 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -161.0862 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) 11.6745 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,14) 110.0518 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.2876 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) -0.3242 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -1.0035 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) 179.3847 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -21.7051 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 166.3705 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 165.8524 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -6.072 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 62.7415 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,12) -109.1829 calculate D2E/DX2 analytically ! ! D47 D(4,5,14,15) 69.2424 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,15) -52.2778 calculate D2E/DX2 analytically ! ! D49 D(11,5,14,15) -174.5057 calculate D2E/DX2 analytically ! ! D50 D(5,14,15,2) -5.9625 calculate D2E/DX2 analytically ! ! D51 D(5,14,15,16) 111.8074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 0.620185 -0.529433 1.636414 2 6 0 0.333714 0.702056 1.057756 3 6 0 -0.994414 0.901378 0.415810 4 6 0 -1.596028 -0.319940 -0.183238 5 6 0 -0.882479 -1.589034 0.081025 6 6 0 0.016555 -1.706130 1.109425 7 1 0 -2.560207 2.287267 -0.020057 8 1 0 1.403659 -0.623510 2.390210 9 1 0 0.802446 1.607005 1.471256 10 6 0 -1.588243 2.102493 0.413578 11 1 0 -1.192916 -2.458292 -0.500422 12 1 0 0.373651 -2.679047 1.441137 13 1 0 -3.148512 -1.193449 -1.362038 14 8 0 0.656035 -0.744213 -1.274858 15 16 0 1.386863 0.395566 -0.734532 16 8 0 2.771711 0.447572 -0.358468 17 6 0 -2.718492 -0.306636 -0.917978 18 1 0 -3.282871 0.589728 -1.132614 19 1 0 -1.151807 2.985848 0.854893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390495 0.000000 3 C 2.478714 1.488539 0.000000 4 C 2.875173 2.511662 1.487419 0.000000 5 C 2.408316 2.771682 2.515306 1.479725 0.000000 6 C 1.423623 2.429531 2.881364 2.488559 1.370978 7 H 4.559889 3.471218 2.135972 2.784564 4.225009 8 H 1.091279 2.162716 3.460389 3.963951 3.389838 9 H 2.150550 1.099829 2.200132 3.493300 3.871225 10 C 3.646850 2.463759 1.339894 2.494881 3.773071 11 H 3.402044 3.840093 3.488018 2.199012 1.090899 12 H 2.172499 3.403004 3.967662 3.476149 2.148464 13 H 4.861554 4.644808 3.491301 2.136070 2.715479 14 O 2.919404 2.763453 2.879290 2.538391 2.217919 15 S 2.657970 2.101275 2.692510 3.116651 3.123089 16 O 3.092435 2.830951 3.871582 4.438122 4.206426 17 C 4.209670 3.773188 2.492134 1.341620 2.452243 18 H 4.914660 4.229660 2.780607 2.138750 3.461474 19 H 4.013469 2.731965 2.136020 3.493320 4.647683 6 7 8 9 10 6 C 0.000000 7 H 4.884941 0.000000 8 H 2.176358 5.476700 0.000000 9 H 3.424239 3.740883 2.486188 0.000000 10 C 4.191084 1.080229 4.504403 2.660749 0.000000 11 H 2.149459 4.961911 4.297020 4.939193 4.668237 12 H 1.088172 5.950369 2.487346 4.307553 5.269538 13 H 4.048286 3.776559 5.926758 5.610719 4.055920 14 O 2.649344 4.594411 3.742490 3.618122 3.998917 15 S 3.113687 4.434903 3.286763 2.583530 3.617045 16 O 3.792628 5.650518 3.251771 2.927487 4.726946 17 C 3.680955 2.749482 5.294964 4.665562 2.975636 18 H 4.602599 2.154452 5.987136 4.950233 2.747896 19 H 4.841954 1.799206 4.681353 2.469862 1.079607 11 12 13 14 15 11 H 0.000000 12 H 2.504499 0.000000 13 H 2.483257 4.740298 0.000000 14 O 2.637506 3.346633 3.831970 0.000000 15 S 3.854163 3.900433 4.846479 1.457792 0.000000 16 O 4.917567 4.331861 6.224881 2.595420 1.435943 17 C 2.670460 4.555777 1.080992 3.421443 4.169014 18 H 3.749401 5.538884 1.802889 4.161083 4.690691 19 H 5.610457 5.895909 5.134991 4.660202 3.959884 16 17 18 19 16 O 0.000000 17 C 5.569938 0.000000 18 H 6.105528 1.080769 0.000000 19 H 4.827948 4.054383 3.772666 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 0.620185 -0.529433 1.636414 2 6 0 0.333714 0.702056 1.057756 3 6 0 -0.994414 0.901378 0.415810 4 6 0 -1.596028 -0.319940 -0.183238 5 6 0 -0.882479 -1.589034 0.081025 6 6 0 0.016555 -1.706130 1.109425 7 1 0 -2.560207 2.287267 -0.020057 8 1 0 1.403659 -0.623510 2.390210 9 1 0 0.802446 1.607005 1.471256 10 6 0 -1.588243 2.102493 0.413578 11 1 0 -1.192916 -2.458292 -0.500422 12 1 0 0.373651 -2.679047 1.441137 13 1 0 -3.148512 -1.193449 -1.362038 14 8 0 0.656035 -0.744213 -1.274858 15 16 0 1.386863 0.395566 -0.734532 16 8 0 2.771711 0.447572 -0.358468 17 6 0 -2.718492 -0.306636 -0.917978 18 1 0 -3.282871 0.589728 -1.132614 19 1 0 -1.151807 2.985848 0.854893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5653166 0.9445034 0.8562651 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 347.5628410041 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) = 0.106370284242E-01 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0003 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=7.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=5.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.28D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.85D-06 Max=4.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.92D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.39D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.13D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.68D-09 Max=4.06D-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 -- -1.17072 -1.10683 -1.06461 -1.02300 -1.00090 Alpha occ. eigenvalues -- -0.90955 -0.85508 -0.77969 -0.74195 -0.72088 Alpha occ. eigenvalues -- -0.64035 -0.61544 -0.60727 -0.57952 -0.54400 Alpha occ. eigenvalues -- -0.54034 -0.53076 -0.51892 -0.51857 -0.49720 Alpha occ. eigenvalues -- -0.46898 -0.46028 -0.44220 -0.43165 -0.42332 Alpha occ. eigenvalues -- -0.40809 -0.38846 -0.34836 -0.31195 Alpha virt. eigenvalues -- -0.04574 -0.00711 0.02048 0.02657 0.04930 Alpha virt. eigenvalues -- 0.07888 0.10107 0.12582 0.12974 0.14372 Alpha virt. eigenvalues -- 0.15484 0.16393 0.18049 0.18852 0.19735 Alpha virt. eigenvalues -- 0.20161 0.20630 0.20808 0.21055 0.21588 Alpha virt. eigenvalues -- 0.21730 0.21922 0.22929 0.28208 0.29038 Alpha virt. eigenvalues -- 0.29770 0.30037 0.33309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027247 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324617 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987779 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.950212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.283592 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847029 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.822752 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.390176 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.840543 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659878 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.764854 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.668336 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.326181 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840780 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838422 Mulliken charges: 1 1 C -0.027247 2 C -0.324617 3 C 0.089557 4 C 0.012221 5 C 0.049788 6 C -0.283592 7 H 0.164324 8 H 0.152971 9 H 0.177248 10 C -0.390176 11 H 0.148930 12 H 0.169588 13 H 0.159457 14 O -0.659878 15 S 1.235146 16 O -0.668336 17 C -0.326181 18 H 0.159220 19 H 0.161578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125724 2 C -0.147369 3 C 0.089557 4 C 0.012221 5 C 0.198718 6 C -0.114004 10 C -0.064273 14 O -0.659878 15 S 1.235146 16 O -0.668336 17 C -0.007504 APT charges: 1 1 C -0.027247 2 C -0.324617 3 C 0.089557 4 C 0.012221 5 C 0.049788 6 C -0.283592 7 H 0.164324 8 H 0.152971 9 H 0.177248 10 C -0.390176 11 H 0.148930 12 H 0.169588 13 H 0.159457 14 O -0.659878 15 S 1.235146 16 O -0.668336 17 C -0.326181 18 H 0.159220 19 H 0.161578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125724 2 C -0.147369 3 C 0.089557 4 C 0.012221 5 C 0.198718 6 C -0.114004 10 C -0.064273 14 O -0.659878 15 S 1.235146 16 O -0.668336 17 C -0.007504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0064 Y= 0.7511 Z= 1.1145 Tot= 3.2931 N-N= 3.475628410041D+02 E-N=-6.233269948545D+02 KE=-3.447963860422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.218 15.984 93.280 25.489 1.670 68.592 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 0.000002916 0.000030200 -0.000013135 2 6 -0.011648241 0.003367734 0.019798633 3 6 0.000013123 -0.000004002 0.000002941 4 6 -0.000006892 -0.000002214 0.000005908 5 6 0.000020496 0.000016174 -0.000019142 6 6 -0.000006232 0.000006737 -0.000026494 7 1 0.000000679 -0.000000950 0.000002154 8 1 0.000001885 -0.000006943 -0.000000523 9 1 0.000003547 0.000000147 -0.000009102 10 6 0.000001091 -0.000001827 -0.000009855 11 1 0.000007282 0.000004208 -0.000007352 12 1 0.000000673 -0.000000874 0.000005457 13 1 0.000002186 0.000000102 -0.000000990 14 8 -0.000024300 -0.000025295 0.000034743 15 16 0.011670636 -0.003381090 -0.019752284 16 8 -0.000038106 -0.000001236 -0.000022856 17 6 -0.000003667 0.000000859 0.000012038 18 1 0.000003629 -0.000000507 -0.000003925 19 1 -0.000000706 -0.000001224 0.000003786 ------------------------------------------------------------------- Cartesian Forces: Max 0.019798633 RMS 0.004346415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020623785 RMS 0.002134162 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01376 0.00190 0.00510 0.00980 0.01115 Eigenvalues --- 0.01614 0.01674 0.01768 0.01814 0.01934 Eigenvalues --- 0.02092 0.02392 0.02659 0.03209 0.04402 Eigenvalues --- 0.04468 0.04879 0.05407 0.06004 0.06548 Eigenvalues --- 0.07583 0.08246 0.08516 0.08590 0.09697 Eigenvalues --- 0.10432 0.10660 0.10707 0.10806 0.12950 Eigenvalues --- 0.14720 0.15135 0.17032 0.25775 0.26031 Eigenvalues --- 0.26666 0.26831 0.26925 0.27557 0.27929 Eigenvalues --- 0.28048 0.33197 0.34865 0.36359 0.38691 Eigenvalues --- 0.44381 0.49752 0.52602 0.60220 0.75596 Eigenvalues --- 0.76576 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 0.77843 0.27829 0.17702 -0.17261 -0.15815 D11 D34 D42 D4 D12 1 0.14942 -0.14551 0.14328 -0.12799 0.11997 RFO step: Lambda0=2.532528057D-03 Lambda=-8.09450758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03265494 RMS(Int)= 0.00438391 Iteration 2 RMS(Cart)= 0.00451026 RMS(Int)= 0.00024038 Iteration 3 RMS(Cart)= 0.00000913 RMS(Int)= 0.00024021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 -0.00018 0.00000 -0.00117 -0.00101 2.62664 R2 2.69026 0.00025 0.00000 -0.00979 -0.00952 2.68074 R3 2.06222 0.00000 0.00000 0.00067 0.00067 2.06289 R4 2.81293 -0.00007 0.00000 -0.00784 -0.00773 2.80520 R5 2.07838 0.00000 0.00000 -0.00699 -0.00699 2.07138 R6 3.97083 0.02062 0.00000 0.13655 0.13658 4.10741 R7 2.81081 0.00026 0.00000 0.00045 0.00055 2.81136 R8 2.53203 0.00000 0.00000 0.00065 0.00065 2.53268 R9 2.79628 0.00013 0.00000 0.00574 0.00573 2.80200 R10 2.53530 -0.00001 0.00000 -0.00101 -0.00101 2.53428 R11 2.59077 0.00033 0.00000 0.01228 0.01239 2.60316 R12 2.06150 0.00000 0.00000 -0.00050 -0.00050 2.06100 R13 4.19126 0.00211 0.00000 -0.24646 -0.24671 3.94455 R14 2.05635 0.00000 0.00000 -0.00155 -0.00155 2.05480 R15 2.04134 0.00000 0.00000 -0.00065 -0.00065 2.04069 R16 2.04016 0.00000 0.00000 -0.00015 -0.00015 2.04002 R17 2.04278 0.00000 0.00000 -0.00007 -0.00007 2.04271 R18 2.75483 -0.00035 0.00000 0.01073 0.01034 2.76516 R19 2.71354 -0.00004 0.00000 -0.00321 -0.00321 2.71033 R20 2.04236 0.00000 0.00000 0.00027 0.00027 2.04263 A1 2.08361 -0.00015 0.00000 0.00014 0.00024 2.08384 A2 2.10798 0.00016 0.00000 -0.00200 -0.00206 2.10592 A3 2.08157 0.00000 0.00000 0.00157 0.00154 2.08312 A4 2.07360 0.00019 0.00000 0.00365 0.00306 2.07666 A5 2.07654 0.00008 0.00000 0.00593 0.00599 2.08252 A6 1.69363 -0.00069 0.00000 -0.02154 -0.02135 1.67228 A7 2.01775 0.00001 0.00000 0.00542 0.00539 2.02314 A8 1.66983 -0.00080 0.00000 -0.01944 -0.01922 1.65061 A9 1.79989 0.00095 0.00000 0.01108 0.01083 1.81072 A10 2.00934 0.00005 0.00000 -0.00146 -0.00136 2.00798 A11 2.11319 -0.00003 0.00000 0.00310 0.00304 2.11623 A12 2.16051 -0.00002 0.00000 -0.00162 -0.00167 2.15884 A13 2.02334 0.00016 0.00000 -0.00474 -0.00481 2.01853 A14 2.15414 -0.00008 0.00000 0.00436 0.00438 2.15853 A15 2.10570 -0.00007 0.00000 0.00041 0.00044 2.10613 A16 2.12167 -0.00048 0.00000 -0.00880 -0.01000 2.11168 A17 2.03867 0.00021 0.00000 0.00360 0.00382 2.04249 A18 1.46926 0.00116 0.00000 0.03943 0.03986 1.50912 A19 2.11573 0.00019 0.00000 0.00062 0.00085 2.11658 A20 1.60703 0.00102 0.00000 0.04113 0.04160 1.64862 A21 1.74678 -0.00165 0.00000 -0.04711 -0.04741 1.69938 A22 2.07731 0.00035 0.00000 -0.00694 -0.00693 2.07038 A23 2.07947 -0.00006 0.00000 0.00751 0.00747 2.08694 A24 2.11791 -0.00025 0.00000 -0.00229 -0.00233 2.11557 A25 2.15649 0.00000 0.00000 0.00086 0.00086 2.15735 A26 2.15751 0.00000 0.00000 -0.00156 -0.00156 2.15596 A27 1.96912 0.00000 0.00000 0.00070 0.00070 1.96982 A28 2.00312 0.00257 0.00000 0.04288 0.04248 2.04560 A29 1.75069 -0.00352 0.00000 -0.03194 -0.03223 1.71845 A30 1.82833 0.00127 0.00000 -0.01118 -0.01126 1.81707 A31 2.22544 0.00080 0.00000 0.00391 0.00322 2.22865 A32 2.15275 0.00000 0.00000 0.00060 0.00060 2.15335 A33 2.15782 0.00000 0.00000 -0.00083 -0.00084 2.15698 A34 1.97260 0.00000 0.00000 0.00025 0.00025 1.97285 D1 0.51709 -0.00040 0.00000 0.00471 0.00464 0.52172 D2 3.13985 0.00018 0.00000 0.03751 0.03737 -3.10596 D3 -1.23631 0.00089 0.00000 0.03903 0.03866 -1.19765 D4 -2.77730 -0.00034 0.00000 0.00264 0.00270 -2.77460 D5 -0.15453 0.00024 0.00000 0.03544 0.03544 -0.11910 D6 1.75249 0.00095 0.00000 0.03696 0.03672 1.78921 D7 -0.05210 0.00038 0.00000 0.02408 0.02408 -0.02803 D8 2.95169 0.00065 0.00000 0.01005 0.01011 2.96180 D9 -3.04323 0.00031 0.00000 0.02644 0.02631 -3.01693 D10 -0.03944 0.00057 0.00000 0.01240 0.01234 -0.02710 D11 -0.53889 0.00039 0.00000 0.00170 0.00176 -0.53713 D12 2.58494 0.00032 0.00000 0.00288 0.00285 2.58779 D13 3.10454 -0.00019 0.00000 -0.03018 -0.03009 3.07445 D14 -0.05481 -0.00026 0.00000 -0.02901 -0.02900 -0.08381 D15 1.22832 -0.00084 0.00000 -0.03380 -0.03347 1.19485 D16 -1.93103 -0.00091 0.00000 -0.03263 -0.03238 -1.96341 D17 1.08393 -0.00030 0.00000 -0.00813 -0.00798 1.07595 D18 -1.24541 0.00002 0.00000 0.01006 0.00991 -1.23550 D19 -1.01069 -0.00021 0.00000 -0.00399 -0.00402 -1.01471 D20 2.94316 0.00012 0.00000 0.01420 0.01386 2.95702 D21 -3.06984 -0.00018 0.00000 -0.00616 -0.00606 -3.07590 D22 0.88401 0.00014 0.00000 0.01203 0.01183 0.89584 D23 0.12602 -0.00042 0.00000 -0.03300 -0.03299 0.09303 D24 -3.02043 -0.00062 0.00000 -0.02718 -0.02725 -3.04769 D25 -2.99728 -0.00035 0.00000 -0.03426 -0.03416 -3.03143 D26 0.13946 -0.00055 0.00000 -0.02844 -0.02842 0.11103 D27 -3.11643 0.00004 0.00000 -0.00217 -0.00212 -3.11855 D28 0.01216 0.00003 0.00000 -0.00254 -0.00250 0.00966 D29 0.00582 -0.00003 0.00000 -0.00088 -0.00093 0.00489 D30 3.13441 -0.00004 0.00000 -0.00126 -0.00130 3.13311 D31 0.32539 0.00023 0.00000 0.06081 0.06060 0.38599 D32 -2.94255 -0.00047 0.00000 0.02035 0.02019 -2.92236 D33 -1.22554 -0.00175 0.00000 -0.01301 -0.01306 -1.23860 D34 -2.81148 0.00042 0.00000 0.05515 0.05504 -2.75645 D35 0.20376 -0.00028 0.00000 0.01469 0.01463 0.21839 D36 1.92077 -0.00156 0.00000 -0.01866 -0.01862 1.90214 D37 3.12916 0.00010 0.00000 -0.00188 -0.00185 3.12731 D38 -0.00566 0.00011 0.00000 -0.00515 -0.00512 -0.01078 D39 -0.01751 -0.00010 0.00000 0.00419 0.00415 -0.01336 D40 3.13085 -0.00010 0.00000 0.00092 0.00088 3.13173 D41 -0.37883 -0.00023 0.00000 -0.05634 -0.05613 -0.43495 D42 2.90371 -0.00052 0.00000 -0.04277 -0.04271 2.86100 D43 2.89467 0.00050 0.00000 -0.01427 -0.01416 2.88051 D44 -0.10598 0.00021 0.00000 -0.00071 -0.00074 -0.10672 D45 1.09505 0.00177 0.00000 0.01539 0.01552 1.11057 D46 -1.90560 0.00148 0.00000 0.02896 0.02893 -1.87667 D47 1.20851 -0.00032 0.00000 -0.00672 -0.00575 1.20276 D48 -0.91242 0.00029 0.00000 0.00692 0.00614 -0.90628 D49 -3.04570 0.00011 0.00000 0.00399 0.00402 -3.04168 D50 -0.10407 0.00033 0.00000 -0.00085 -0.00087 -0.10494 D51 1.95141 -0.00078 0.00000 -0.04488 -0.04503 1.90638 Item Value Threshold Converged? Maximum Force 0.020624 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.136228 0.001800 NO RMS Displacement 0.035368 0.001200 NO Predicted change in Energy=-2.492193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607880 -0.517952 1.655342 2 6 0 0.319575 0.715274 1.082609 3 6 0 -0.997326 0.913586 0.426847 4 6 0 -1.585000 -0.307029 -0.187982 5 6 0 -0.838314 -1.566574 0.045622 6 6 0 0.025969 -1.691592 1.110975 7 1 0 -2.564363 2.293781 -0.024798 8 1 0 1.381775 -0.609432 2.419789 9 1 0 0.796164 1.617566 1.482896 10 6 0 -1.598405 2.111467 0.422236 11 1 0 -1.121059 -2.429600 -0.558302 12 1 0 0.374638 -2.666779 1.442292 13 1 0 -3.129359 -1.192798 -1.367987 14 8 0 0.608385 -0.797334 -1.247603 15 16 0 1.385362 0.349430 -0.776037 16 8 0 2.768375 0.375483 -0.397014 17 6 0 -2.713421 -0.305022 -0.912668 18 1 0 -3.299116 0.582917 -1.104763 19 1 0 -1.172911 2.993837 0.875847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389960 0.000000 3 C 2.476931 1.484447 0.000000 4 C 2.872465 2.507372 1.487708 0.000000 5 C 2.404638 2.760956 2.514320 1.482755 0.000000 6 C 1.418585 2.424873 2.881339 2.489885 1.377532 7 H 4.559807 3.469170 2.136475 2.783881 4.229248 8 H 1.091632 2.161287 3.457098 3.961524 3.388449 9 H 2.150728 1.096129 2.197143 3.487958 3.856945 10 C 3.647203 2.462539 1.340238 2.494328 3.774594 11 H 3.397624 3.828609 3.487509 2.204015 1.090634 12 H 2.171923 3.401571 3.966413 3.473672 2.152300 13 H 4.854162 4.641261 3.493400 2.135893 2.717882 14 O 2.916358 2.793077 2.882592 2.484781 2.087366 15 S 2.696004 2.173548 2.728077 3.098355 3.048102 16 O 3.110970 2.881209 3.892147 4.411507 4.120160 17 C 4.203696 3.771101 2.494852 1.341084 2.454762 18 H 4.908636 4.230489 2.784493 2.137916 3.463992 19 H 4.013913 2.731688 2.135387 3.492459 4.647427 6 7 8 9 10 6 C 0.000000 7 H 4.887023 0.000000 8 H 2.173079 5.475094 0.000000 9 H 3.417902 3.744804 2.486006 0.000000 10 C 4.192399 1.079886 4.502775 2.665127 0.000000 11 H 2.155648 4.967703 4.294906 4.921564 4.670182 12 H 1.087351 5.949558 2.490483 4.305224 5.269255 13 H 4.043531 3.778837 5.919282 5.606730 4.057941 14 O 2.588782 4.595277 3.752759 3.650018 4.014898 15 S 3.094274 4.466004 3.336575 2.656710 3.666538 16 O 3.750683 5.679481 3.290455 2.994403 4.770071 17 C 3.677223 2.750329 5.288532 4.663933 2.977357 18 H 4.597725 2.152496 5.979540 4.953564 2.749656 19 H 4.842091 1.799272 4.679073 2.477880 1.079530 11 12 13 14 15 11 H 0.000000 12 H 2.509131 0.000000 13 H 2.493699 4.727397 0.000000 14 O 2.475965 3.284051 3.760534 0.000000 15 S 3.748674 3.878152 4.807450 1.463262 0.000000 16 O 4.798146 4.285835 6.179446 2.600876 1.434246 17 C 2.678623 4.545310 1.080956 3.374752 4.152951 18 H 3.757367 5.526706 1.803128 4.146572 4.701798 19 H 5.610093 5.895621 5.137158 4.696279 4.033160 16 17 18 19 16 O 0.000000 17 C 5.547889 0.000000 18 H 6.112150 1.080914 0.000000 19 H 4.899969 4.056407 3.775725 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 0.612544 -0.389563 1.691840 2 6 0 0.283674 0.798285 1.049307 3 6 0 -1.033178 0.909696 0.373237 4 6 0 -1.568283 -0.364522 -0.177497 5 6 0 -0.777014 -1.579832 0.131496 6 6 0 0.080727 -1.612804 1.208895 7 1 0 -2.646552 2.202035 -0.166587 8 1 0 1.381696 -0.409121 2.466233 9 1 0 0.721911 1.738823 1.402631 10 6 0 -1.678903 2.081673 0.297441 11 1 0 -1.021008 -2.485021 -0.425803 12 1 0 0.462591 -2.554207 1.596544 13 1 0 -3.066344 -1.372351 -1.318609 14 8 0 0.652456 -0.828416 -1.191034 15 16 0 1.380929 0.371443 -0.777754 16 8 0 2.758138 0.471153 -0.389921 17 6 0 -2.688713 -0.445579 -0.910009 18 1 0 -3.305519 0.407401 -1.155674 19 1 0 -1.291503 3.003323 0.704710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595341 0.9446740 0.8626735 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 347.8657737025 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 0.031796 0.001750 -0.015013 Ang= 4.04 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) = 0.812896971274E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 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 0.000317919 -0.001200938 -0.000567970 2 6 -0.007028764 0.002771220 0.011684032 3 6 0.000230817 -0.000042936 -0.000499388 4 6 -0.000653346 0.000252708 0.000012600 5 6 0.000576020 0.000580880 -0.001354250 6 6 0.000772093 0.000107372 0.001297282 7 1 0.000010473 -0.000000301 0.000004544 8 1 -0.000089276 -0.000027521 0.000034122 9 1 0.000348135 0.000083765 -0.000347060 10 6 0.000003610 0.000024557 -0.000132749 11 1 -0.000217936 -0.000180682 0.000068037 12 1 -0.000056244 0.000065994 0.000105129 13 1 -0.000005399 0.000004025 0.000021590 14 8 -0.000648042 -0.001006343 -0.000592278 15 16 0.006587220 -0.001540057 -0.009981848 16 8 -0.000063769 0.000126513 0.000019672 17 6 -0.000081200 0.000000433 0.000221296 18 1 0.000002790 -0.000003703 -0.000000371 19 1 -0.000005102 -0.000014985 0.000007609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011684032 RMS 0.002473353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010956896 RMS 0.001154043 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.01447 0.00190 0.00509 0.00982 0.01126 Eigenvalues --- 0.01616 0.01668 0.01777 0.01839 0.01934 Eigenvalues --- 0.02116 0.02398 0.02658 0.03231 0.04402 Eigenvalues --- 0.04467 0.04878 0.05361 0.05998 0.06542 Eigenvalues --- 0.07575 0.08231 0.08516 0.08590 0.09687 Eigenvalues --- 0.10424 0.10659 0.10706 0.10806 0.12936 Eigenvalues --- 0.14717 0.15127 0.17031 0.25774 0.26030 Eigenvalues --- 0.26666 0.26831 0.26925 0.27556 0.27929 Eigenvalues --- 0.28048 0.33190 0.34859 0.36339 0.38686 Eigenvalues --- 0.44374 0.49751 0.52594 0.60193 0.75596 Eigenvalues --- 0.76575 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.77735 -0.27076 -0.17951 0.17625 0.15806 D42 D34 D11 D4 D12 1 -0.14941 0.14913 -0.14808 0.13170 -0.11934 RFO step: Lambda0=5.980221659D-04 Lambda=-3.01946680D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.03957292 RMS(Int)= 0.00258250 Iteration 2 RMS(Cart)= 0.00276349 RMS(Int)= 0.00035386 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00035384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62664 0.00062 0.00000 -0.00262 -0.00226 2.62438 R2 2.68074 -0.00048 0.00000 -0.00961 -0.00909 2.67164 R3 2.06289 -0.00004 0.00000 0.00064 0.00064 2.06353 R4 2.80520 0.00016 0.00000 -0.00913 -0.00895 2.79625 R5 2.07138 0.00009 0.00000 -0.00746 -0.00746 2.06392 R6 4.10741 0.01096 0.00000 0.16384 0.16370 4.27111 R7 2.81136 0.00016 0.00000 0.00021 0.00030 2.81166 R8 2.53268 0.00000 0.00000 0.00135 0.00135 2.53403 R9 2.80200 0.00054 0.00000 0.00723 0.00714 2.80914 R10 2.53428 -0.00006 0.00000 -0.00124 -0.00124 2.53304 R11 2.60316 0.00133 0.00000 0.01414 0.01428 2.61744 R12 2.06100 0.00016 0.00000 0.00027 0.00027 2.06127 R13 3.94455 0.00093 0.00000 -0.22639 -0.22662 3.71793 R14 2.05480 -0.00005 0.00000 -0.00222 -0.00222 2.05257 R15 2.04069 -0.00001 0.00000 -0.00072 -0.00072 2.03997 R16 2.04002 -0.00001 0.00000 -0.00020 -0.00020 2.03982 R17 2.04271 -0.00001 0.00000 -0.00012 -0.00012 2.04259 R18 2.76516 0.00085 0.00000 0.01065 0.01005 2.77522 R19 2.71033 -0.00005 0.00000 -0.00512 -0.00512 2.70522 R20 2.04263 0.00000 0.00000 0.00035 0.00035 2.04298 A1 2.08384 0.00004 0.00000 0.00297 0.00327 2.08711 A2 2.10592 0.00009 0.00000 -0.00242 -0.00258 2.10334 A3 2.08312 -0.00010 0.00000 0.00040 0.00027 2.08338 A4 2.07666 0.00015 0.00000 0.01054 0.00918 2.08584 A5 2.08252 0.00011 0.00000 0.01036 0.00991 2.09244 A6 1.67228 -0.00052 0.00000 -0.03178 -0.03134 1.64094 A7 2.02314 0.00004 0.00000 0.00883 0.00832 2.03145 A8 1.65061 -0.00046 0.00000 -0.03146 -0.03112 1.61949 A9 1.81072 0.00035 0.00000 0.00028 0.00003 1.81075 A10 2.00798 0.00015 0.00000 0.00155 0.00142 2.00941 A11 2.11623 -0.00003 0.00000 0.00167 0.00173 2.11796 A12 2.15884 -0.00013 0.00000 -0.00321 -0.00315 2.15569 A13 2.01853 0.00000 0.00000 -0.00446 -0.00488 2.01365 A14 2.15853 -0.00005 0.00000 0.00504 0.00525 2.16378 A15 2.10613 0.00005 0.00000 -0.00058 -0.00037 2.10576 A16 2.11168 -0.00034 0.00000 -0.01277 -0.01473 2.09694 A17 2.04249 0.00013 0.00000 0.00344 0.00362 2.04611 A18 1.50912 0.00084 0.00000 0.05111 0.05175 1.56087 A19 2.11658 0.00010 0.00000 0.00044 0.00058 2.11717 A20 1.64862 0.00066 0.00000 0.04154 0.04215 1.69078 A21 1.69938 -0.00093 0.00000 -0.04128 -0.04174 1.65764 A22 2.07038 0.00012 0.00000 -0.00792 -0.00783 2.06255 A23 2.08694 -0.00004 0.00000 0.00767 0.00762 2.09456 A24 2.11557 -0.00005 0.00000 -0.00127 -0.00135 2.11423 A25 2.15735 0.00001 0.00000 0.00108 0.00108 2.15843 A26 2.15596 -0.00001 0.00000 -0.00180 -0.00180 2.15415 A27 1.96982 0.00000 0.00000 0.00072 0.00072 1.97054 A28 2.04560 0.00095 0.00000 0.03119 0.03071 2.07631 A29 1.71845 -0.00167 0.00000 -0.02558 -0.02616 1.69229 A30 1.81707 0.00053 0.00000 -0.01407 -0.01386 1.80321 A31 2.22865 0.00049 0.00000 0.00900 0.00855 2.23720 A32 2.15335 0.00000 0.00000 0.00068 0.00068 2.15402 A33 2.15698 0.00000 0.00000 -0.00074 -0.00074 2.15624 A34 1.97285 0.00000 0.00000 0.00007 0.00007 1.97292 D1 0.52172 -0.00043 0.00000 -0.01916 -0.01940 0.50233 D2 -3.10596 0.00025 0.00000 0.05016 0.05007 -3.05589 D3 -1.19765 0.00038 0.00000 0.03360 0.03319 -1.16446 D4 -2.77460 -0.00027 0.00000 -0.01204 -0.01208 -2.78669 D5 -0.11910 0.00042 0.00000 0.05728 0.05738 -0.06172 D6 1.78921 0.00054 0.00000 0.04072 0.04050 1.82971 D7 -0.02803 0.00036 0.00000 0.03027 0.03030 0.00227 D8 2.96180 0.00055 0.00000 0.01899 0.01916 2.98096 D9 -3.01693 0.00018 0.00000 0.02350 0.02333 -2.99360 D10 -0.02710 0.00037 0.00000 0.01221 0.01219 -0.01491 D11 -0.53713 0.00047 0.00000 0.04329 0.04349 -0.49364 D12 2.58779 0.00035 0.00000 0.04375 0.04383 2.63163 D13 3.07445 -0.00021 0.00000 -0.02412 -0.02403 3.05042 D14 -0.08381 -0.00033 0.00000 -0.02366 -0.02369 -0.10750 D15 1.19485 -0.00038 0.00000 -0.00970 -0.00927 1.18559 D16 -1.96341 -0.00050 0.00000 -0.00924 -0.00893 -1.97233 D17 1.07595 -0.00006 0.00000 -0.00449 -0.00428 1.07167 D18 -1.23550 -0.00004 0.00000 0.00371 0.00370 -1.23180 D19 -1.01471 -0.00006 0.00000 -0.00530 -0.00546 -1.02018 D20 2.95702 -0.00003 0.00000 0.00291 0.00252 2.95954 D21 -3.07590 -0.00003 0.00000 -0.00459 -0.00450 -3.08040 D22 0.89584 0.00000 0.00000 0.00362 0.00348 0.89932 D23 0.09303 -0.00048 0.00000 -0.07337 -0.07331 0.01972 D24 -3.04769 -0.00060 0.00000 -0.07430 -0.07439 -3.12207 D25 -3.03143 -0.00036 0.00000 -0.07390 -0.07372 -3.10515 D26 0.11103 -0.00048 0.00000 -0.07482 -0.07479 0.03624 D27 -3.11855 0.00006 0.00000 -0.00463 -0.00457 -3.12312 D28 0.00966 0.00005 0.00000 -0.00429 -0.00423 0.00544 D29 0.00489 -0.00007 0.00000 -0.00408 -0.00414 0.00075 D30 3.13311 -0.00008 0.00000 -0.00374 -0.00381 3.12930 D31 0.38599 0.00030 0.00000 0.08475 0.08444 0.47043 D32 -2.92236 -0.00036 0.00000 0.02581 0.02558 -2.89678 D33 -1.23860 -0.00098 0.00000 0.00534 0.00520 -1.23341 D34 -2.75645 0.00041 0.00000 0.08565 0.08548 -2.67096 D35 0.21839 -0.00024 0.00000 0.02671 0.02662 0.24501 D36 1.90214 -0.00086 0.00000 0.00623 0.00624 1.90838 D37 3.12731 0.00008 0.00000 0.00102 0.00110 3.12842 D38 -0.01078 0.00006 0.00000 -0.00395 -0.00387 -0.01464 D39 -0.01336 -0.00004 0.00000 0.00006 -0.00003 -0.01339 D40 3.13173 -0.00006 0.00000 -0.00491 -0.00500 3.12674 D41 -0.43495 -0.00024 0.00000 -0.06171 -0.06138 -0.49634 D42 2.86100 -0.00044 0.00000 -0.05102 -0.05092 2.81009 D43 2.88051 0.00044 0.00000 -0.00047 -0.00030 2.88022 D44 -0.10672 0.00024 0.00000 0.01022 0.01017 -0.09655 D45 1.11057 0.00110 0.00000 0.02207 0.02238 1.13295 D46 -1.87667 0.00091 0.00000 0.03276 0.03285 -1.84382 D47 1.20276 -0.00017 0.00000 -0.00703 -0.00598 1.19678 D48 -0.90628 0.00014 0.00000 0.00408 0.00326 -0.90301 D49 -3.04168 0.00006 0.00000 0.00241 0.00238 -3.03930 D50 -0.10494 0.00014 0.00000 -0.00217 -0.00207 -0.10701 D51 1.90638 -0.00042 0.00000 -0.04033 -0.04064 1.86574 Item Value Threshold Converged? Maximum Force 0.010957 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.143402 0.001800 NO RMS Displacement 0.040570 0.001200 NO Predicted change in Energy=-1.375146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590698 -0.516296 1.674366 2 6 0 0.293514 0.724914 1.126880 3 6 0 -0.998301 0.925342 0.433639 4 6 0 -1.576463 -0.295236 -0.190590 5 6 0 -0.786753 -1.540862 -0.004718 6 6 0 0.038064 -1.683393 1.098837 7 1 0 -2.543050 2.311038 -0.078333 8 1 0 1.350176 -0.611250 2.453199 9 1 0 0.779971 1.621991 1.516074 10 6 0 -1.593930 2.126324 0.401645 11 1 0 -1.045174 -2.394164 -0.633122 12 1 0 0.379440 -2.662532 1.422143 13 1 0 -3.131976 -1.201359 -1.339595 14 8 0 0.580104 -0.833907 -1.230586 15 16 0 1.392299 0.313181 -0.804840 16 8 0 2.768396 0.325416 -0.410490 17 6 0 -2.726087 -0.311383 -0.879681 18 1 0 -3.343607 0.562829 -1.031977 19 1 0 -1.178472 3.008576 0.864448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388763 0.000000 3 C 2.478435 1.479710 0.000000 4 C 2.867666 2.504645 1.487866 0.000000 5 C 2.401339 2.753404 2.513777 1.486531 0.000000 6 C 1.413773 2.421980 2.884795 2.489237 1.385090 7 H 4.570137 3.466183 2.137410 2.782007 4.234045 8 H 1.091972 2.158932 3.457611 3.956601 3.387034 9 H 2.152476 1.092181 2.195276 3.484428 3.843316 10 C 3.657302 2.460155 1.340953 2.492990 3.776893 11 H 3.395138 3.823394 3.487018 2.209887 1.090778 12 H 2.171307 3.401375 3.968393 3.468508 2.157332 13 H 4.838550 4.639828 3.495680 2.135624 2.719784 14 O 2.922282 2.840722 2.890668 2.454086 1.967444 15 S 2.734421 2.260176 2.761076 3.092090 2.970848 16 O 3.130091 2.940773 3.906465 4.394470 4.035682 17 C 4.191206 3.770702 2.497908 1.340427 2.457274 18 H 4.895667 4.232681 2.789248 2.137056 3.466739 19 H 4.026246 2.729602 2.134930 3.490943 4.648256 6 7 8 9 10 6 C 0.000000 7 H 4.899323 0.000000 8 H 2.169198 5.486860 0.000000 9 H 3.413221 3.749585 2.488113 0.000000 10 C 4.202788 1.079504 4.513418 2.670526 0.000000 11 H 2.162934 4.968939 4.294398 4.907107 4.669763 12 H 1.086175 5.960602 2.492621 4.304229 5.279085 13 H 4.028332 3.778167 5.901118 5.606200 4.058445 14 O 2.538040 4.579570 3.769994 3.689922 4.019150 15 S 3.073149 4.472831 3.386910 2.733966 3.696032 16 O 3.710538 5.680184 3.330076 3.057220 4.788812 17 C 3.665717 2.748227 5.273891 4.665835 2.977581 18 H 4.584930 2.146290 5.962928 4.961681 2.749756 19 H 4.852781 1.799297 4.692689 2.486510 1.079426 11 12 13 14 15 11 H 0.000000 12 H 2.515086 0.000000 13 H 2.505320 4.700240 0.000000 14 O 2.330857 3.228173 3.731815 0.000000 15 S 3.646982 3.852298 4.800922 1.468581 0.000000 16 O 4.689242 4.241872 6.165116 2.608679 1.431539 17 C 2.687794 4.524444 1.080890 3.365570 4.166147 18 H 3.766389 5.503338 1.803268 4.169631 4.747917 19 H 5.608038 5.907587 5.137853 4.716613 4.081733 16 17 18 19 16 O 0.000000 17 C 5.551125 0.000000 18 H 6.148104 1.081097 0.000000 19 H 4.939898 4.056997 3.777025 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 0.594343 -0.283853 1.732109 2 6 0 0.225559 0.873700 1.059257 3 6 0 -1.064017 0.916241 0.334878 4 6 0 -1.548819 -0.396738 -0.169896 5 6 0 -0.681875 -1.561370 0.149186 6 6 0 0.130594 -1.537163 1.270694 7 1 0 -2.687631 2.136371 -0.331216 8 1 0 1.344316 -0.249174 2.525041 9 1 0 0.644505 1.835921 1.361706 10 6 0 -1.737149 2.065008 0.175558 11 1 0 -0.871920 -2.488530 -0.393081 12 1 0 0.530153 -2.453888 1.694657 13 1 0 -3.020048 -1.515928 -1.239378 14 8 0 0.657015 -0.889178 -1.126104 15 16 0 1.383731 0.346910 -0.808769 16 8 0 2.748690 0.491419 -0.402186 17 6 0 -2.682280 -0.559164 -0.866766 18 1 0 -3.353464 0.251748 -1.113152 19 1 0 -1.389377 3.015039 0.551930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5567658 0.9434613 0.8644047 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 348.0070818087 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.025164 0.001924 -0.011600 Ang= 3.18 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) = 0.668406797234E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0002 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 0.000170496 -0.002384377 -0.000159144 2 6 -0.001769050 0.001450261 0.001982701 3 6 -0.000242281 0.000184511 -0.000102696 4 6 -0.001085793 0.000431251 -0.000156155 5 6 0.000785625 0.000755193 -0.002790680 6 6 0.001760231 0.000413036 0.002446677 7 1 0.000033668 -0.000004396 -0.000005441 8 1 -0.000165877 -0.000013686 0.000060977 9 1 0.000102208 0.000256624 0.000291818 10 6 0.000067071 -0.000004328 -0.000309258 11 1 -0.000874278 -0.000656075 0.000433501 12 1 -0.000136986 0.000097477 0.000157951 13 1 -0.000001833 0.000003747 0.000030623 14 8 -0.001298766 -0.001970828 -0.000984904 15 16 0.002582068 0.001278294 -0.001232243 16 8 0.000121595 0.000134541 -0.000064790 17 6 -0.000041163 0.000056817 0.000388917 18 1 0.000018879 -0.000002032 -0.000004773 19 1 -0.000025814 -0.000026030 0.000016922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790680 RMS 0.000963489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388046 RMS 0.000492867 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01484 0.00200 0.00509 0.00985 0.01139 Eigenvalues --- 0.01539 0.01632 0.01783 0.01875 0.01936 Eigenvalues --- 0.02188 0.02409 0.02652 0.03243 0.04401 Eigenvalues --- 0.04467 0.04865 0.05294 0.05978 0.06526 Eigenvalues --- 0.07542 0.08172 0.08516 0.08589 0.09650 Eigenvalues --- 0.10410 0.10656 0.10705 0.10806 0.12890 Eigenvalues --- 0.14691 0.15091 0.17029 0.25769 0.26028 Eigenvalues --- 0.26663 0.26831 0.26925 0.27552 0.27929 Eigenvalues --- 0.28048 0.33166 0.34829 0.36288 0.38662 Eigenvalues --- 0.44358 0.49749 0.52569 0.60114 0.75591 Eigenvalues --- 0.76572 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.77952 -0.25689 -0.17948 0.17769 0.15605 D42 D34 D11 D4 D12 1 -0.15573 0.15242 -0.14470 0.13519 -0.11683 RFO step: Lambda0=2.064412291D-07 Lambda=-4.48708922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05298425 RMS(Int)= 0.00077585 Iteration 2 RMS(Cart)= 0.00134921 RMS(Int)= 0.00020014 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00020014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 0.00158 0.00000 -0.00138 -0.00134 2.62304 R2 2.67164 -0.00117 0.00000 -0.00259 -0.00244 2.66921 R3 2.06353 -0.00007 0.00000 -0.00004 -0.00004 2.06349 R4 2.79625 0.00052 0.00000 -0.00314 -0.00329 2.79296 R5 2.06392 0.00036 0.00000 -0.00093 -0.00093 2.06299 R6 4.27111 0.00237 0.00000 0.06845 0.06844 4.33956 R7 2.81166 0.00013 0.00000 -0.00079 -0.00092 2.81074 R8 2.53403 -0.00006 0.00000 0.00114 0.00114 2.53518 R9 2.80914 0.00092 0.00000 0.00305 0.00310 2.81223 R10 2.53304 -0.00019 0.00000 -0.00057 -0.00057 2.53247 R11 2.61744 0.00239 0.00000 0.00559 0.00570 2.62314 R12 2.06127 0.00047 0.00000 0.00178 0.00178 2.06306 R13 3.71793 0.00021 0.00000 -0.01358 -0.01358 3.70434 R14 2.05257 -0.00008 0.00000 -0.00123 -0.00123 2.05134 R15 2.03997 -0.00003 0.00000 -0.00025 -0.00025 2.03972 R16 2.03982 -0.00002 0.00000 -0.00021 -0.00021 2.03961 R17 2.04259 -0.00002 0.00000 -0.00011 -0.00011 2.04247 R18 2.77522 0.00237 0.00000 0.00504 0.00502 2.78023 R19 2.70522 0.00010 0.00000 -0.00322 -0.00322 2.70200 R20 2.04298 -0.00001 0.00000 0.00024 0.00024 2.04322 A1 2.08711 0.00011 0.00000 0.00346 0.00331 2.09042 A2 2.10334 0.00000 0.00000 -0.00160 -0.00157 2.10177 A3 2.08338 -0.00009 0.00000 -0.00020 -0.00016 2.08322 A4 2.08584 0.00004 0.00000 0.01237 0.01164 2.09748 A5 2.09244 -0.00003 0.00000 0.00047 0.00038 2.09282 A6 1.64094 -0.00004 0.00000 -0.01401 -0.01377 1.62718 A7 2.03145 0.00000 0.00000 0.00166 0.00171 2.03316 A8 1.61949 0.00002 0.00000 -0.02359 -0.02356 1.59594 A9 1.81075 0.00003 0.00000 0.00250 0.00246 1.81321 A10 2.00941 0.00017 0.00000 0.00246 0.00144 2.01085 A11 2.11796 0.00006 0.00000 -0.00028 0.00020 2.11816 A12 2.15569 -0.00023 0.00000 -0.00202 -0.00153 2.15416 A13 2.01365 -0.00008 0.00000 -0.00018 -0.00101 2.01264 A14 2.16378 -0.00012 0.00000 0.00189 0.00225 2.16603 A15 2.10576 0.00020 0.00000 -0.00172 -0.00135 2.10441 A16 2.09694 -0.00026 0.00000 -0.00777 -0.00840 2.08854 A17 2.04611 0.00008 0.00000 -0.00071 -0.00106 2.04505 A18 1.56087 0.00038 0.00000 0.02469 0.02470 1.58557 A19 2.11717 0.00002 0.00000 -0.00218 -0.00247 2.11470 A20 1.69078 0.00023 0.00000 0.00331 0.00344 1.69422 A21 1.65764 0.00006 0.00000 0.01900 0.01899 1.67662 A22 2.06255 -0.00001 0.00000 -0.00193 -0.00199 2.06056 A23 2.09456 -0.00002 0.00000 0.00258 0.00260 2.09716 A24 2.11423 0.00007 0.00000 0.00051 0.00052 2.11475 A25 2.15843 -0.00001 0.00000 0.00038 0.00038 2.15881 A26 2.15415 0.00000 0.00000 -0.00028 -0.00028 2.15388 A27 1.97054 0.00000 0.00000 -0.00010 -0.00010 1.97044 A28 2.07631 -0.00019 0.00000 0.00106 0.00101 2.07732 A29 1.69229 -0.00037 0.00000 -0.00608 -0.00617 1.68612 A30 1.80321 0.00020 0.00000 0.00082 0.00082 1.80403 A31 2.23720 0.00018 0.00000 0.00739 0.00752 2.24472 A32 2.15402 0.00000 0.00000 0.00048 0.00048 2.15450 A33 2.15624 -0.00001 0.00000 -0.00018 -0.00018 2.15606 A34 1.97292 0.00001 0.00000 -0.00031 -0.00031 1.97261 D1 0.50233 -0.00011 0.00000 -0.03014 -0.03033 0.47200 D2 -3.05589 -0.00011 0.00000 0.00937 0.00930 -3.04659 D3 -1.16446 -0.00011 0.00000 0.00364 0.00368 -1.16078 D4 -2.78669 0.00011 0.00000 -0.01722 -0.01736 -2.80405 D5 -0.06172 0.00011 0.00000 0.02229 0.02226 -0.03945 D6 1.82971 0.00010 0.00000 0.01656 0.01664 1.84636 D7 0.00227 0.00012 0.00000 0.00113 0.00112 0.00339 D8 2.98096 0.00036 0.00000 0.00900 0.00904 2.99000 D9 -2.99360 -0.00011 0.00000 -0.01152 -0.01158 -3.00518 D10 -0.01491 0.00014 0.00000 -0.00365 -0.00366 -0.01857 D11 -0.49364 0.00019 0.00000 0.07493 0.07502 -0.41862 D12 2.63163 0.00007 0.00000 0.08529 0.08539 2.71701 D13 3.05042 0.00020 0.00000 0.03716 0.03712 3.08753 D14 -0.10750 0.00008 0.00000 0.04751 0.04749 -0.06002 D15 1.18559 0.00015 0.00000 0.04657 0.04650 1.23209 D16 -1.97233 0.00004 0.00000 0.05692 0.05687 -1.91546 D17 1.07167 0.00008 0.00000 0.00597 0.00606 1.07773 D18 -1.23180 -0.00004 0.00000 0.00018 0.00017 -1.23163 D19 -1.02018 0.00004 0.00000 -0.00257 -0.00232 -1.02250 D20 2.95954 -0.00008 0.00000 -0.00836 -0.00821 2.95132 D21 -3.08040 0.00003 0.00000 0.00238 0.00249 -3.07791 D22 0.89932 -0.00009 0.00000 -0.00341 -0.00341 0.89591 D23 0.01972 -0.00031 0.00000 -0.08643 -0.08642 -0.06670 D24 -3.12207 -0.00044 0.00000 -0.10180 -0.10181 3.05930 D25 -3.10515 -0.00020 0.00000 -0.09706 -0.09705 3.08099 D26 0.03624 -0.00033 0.00000 -0.11243 -0.11244 -0.07620 D27 -3.12312 0.00004 0.00000 -0.01149 -0.01148 -3.13460 D28 0.00544 0.00003 0.00000 -0.01153 -0.01152 -0.00608 D29 0.00075 -0.00008 0.00000 -0.00020 -0.00021 0.00054 D30 3.12930 -0.00009 0.00000 -0.00024 -0.00025 3.12905 D31 0.47043 0.00023 0.00000 0.06000 0.05992 0.53035 D32 -2.89678 -0.00051 0.00000 0.00817 0.00820 -2.88858 D33 -1.23341 -0.00024 0.00000 0.04226 0.04229 -1.19112 D34 -2.67096 0.00035 0.00000 0.07481 0.07473 -2.59624 D35 0.24501 -0.00039 0.00000 0.02298 0.02300 0.26801 D36 1.90838 -0.00012 0.00000 0.05707 0.05710 1.96548 D37 3.12842 0.00009 0.00000 0.00419 0.00420 3.13262 D38 -0.01464 0.00008 0.00000 0.00217 0.00218 -0.01246 D39 -0.01339 -0.00004 0.00000 -0.01195 -0.01196 -0.02535 D40 3.12674 -0.00005 0.00000 -0.01397 -0.01398 3.11275 D41 -0.49634 -0.00016 0.00000 -0.01438 -0.01423 -0.51057 D42 2.81009 -0.00039 0.00000 -0.02254 -0.02243 2.78765 D43 2.88022 0.00061 0.00000 0.03945 0.03946 2.91968 D44 -0.09655 0.00038 0.00000 0.03129 0.03126 -0.06529 D45 1.13295 0.00039 0.00000 0.01518 0.01518 1.14813 D46 -1.84382 0.00015 0.00000 0.00702 0.00698 -1.83684 D47 1.19678 -0.00009 0.00000 -0.00101 -0.00137 1.19540 D48 -0.90301 0.00010 0.00000 0.00333 0.00333 -0.89969 D49 -3.03930 0.00003 0.00000 0.00121 0.00128 -3.03802 D50 -0.10701 0.00001 0.00000 -0.00643 -0.00634 -0.11335 D51 1.86574 0.00004 0.00000 -0.00738 -0.00735 1.85838 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.203895 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-2.446108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575289 -0.535207 1.680122 2 6 0 0.266889 0.716545 1.165636 3 6 0 -0.996142 0.925645 0.427111 4 6 0 -1.580590 -0.296309 -0.187336 5 6 0 -0.764651 -1.532691 -0.045040 6 6 0 0.049487 -1.694269 1.067571 7 1 0 -2.483364 2.333933 -0.186230 8 1 0 1.318014 -0.639150 2.473792 9 1 0 0.741569 1.607718 1.580695 10 6 0 -1.559750 2.139767 0.337485 11 1 0 -1.030479 -2.381126 -0.678563 12 1 0 0.395082 -2.676982 1.372857 13 1 0 -3.174145 -1.221379 -1.266918 14 8 0 0.604779 -0.801559 -1.241997 15 16 0 1.414206 0.339892 -0.787624 16 8 0 2.783121 0.355003 -0.374981 17 6 0 -2.763109 -0.328710 -0.817048 18 1 0 -3.406080 0.533817 -0.925144 19 1 0 -1.141275 3.024291 0.792911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388053 0.000000 3 C 2.484658 1.477968 0.000000 4 C 2.862217 2.503914 1.487379 0.000000 5 C 2.401375 2.754792 2.513948 1.488169 0.000000 6 C 1.412484 2.422582 2.892659 2.487214 1.388104 7 H 4.590272 3.465166 2.138058 2.780858 4.233756 8 H 1.091950 2.157324 3.463063 3.949816 3.388277 9 H 2.151665 1.091688 2.194452 3.484777 3.843681 10 C 3.676486 2.459268 1.341558 2.492055 3.776964 11 H 3.398427 3.831423 3.486894 2.211422 1.091722 12 H 2.171195 3.402265 3.976036 3.464836 2.159818 13 H 4.818106 4.638274 3.496161 2.135573 2.719479 14 O 2.934381 2.866270 2.886538 2.478594 1.960255 15 S 2.749427 2.296394 2.761968 3.119920 2.967393 16 O 3.144908 2.972480 3.905357 4.416038 4.032237 17 C 4.174135 3.768883 2.498701 1.340126 2.457519 18 H 4.876631 4.230302 2.791044 2.136793 3.467303 19 H 4.050156 2.729018 2.135225 3.490023 4.648666 6 7 8 9 10 6 C 0.000000 7 H 4.920748 0.000000 8 H 2.167924 5.510482 0.000000 9 H 3.412534 3.748281 2.485624 0.000000 10 C 4.221670 1.079371 4.535164 2.669216 0.000000 11 H 2.164967 4.958331 4.299679 4.914802 4.663791 12 H 1.085524 5.985438 2.493315 4.303708 5.300418 13 H 4.008150 3.779591 5.874640 5.607630 4.059271 14 O 2.537594 4.525769 3.787105 3.713612 3.978862 15 S 3.072786 4.419155 3.406554 2.769252 3.653742 16 O 3.708534 5.629179 3.354159 3.092231 4.749054 17 C 3.650648 2.750610 5.251815 4.667086 2.978993 18 H 4.569051 2.153559 5.936808 4.963415 2.753588 19 H 4.874234 1.799032 4.721680 2.484429 1.079313 11 12 13 14 15 11 H 0.000000 12 H 2.515568 0.000000 13 H 2.507285 4.671892 0.000000 14 O 2.342341 3.224693 3.802255 0.000000 15 S 3.659552 3.848094 4.870345 1.471237 0.000000 16 O 4.703415 4.236815 6.226520 2.614292 1.429835 17 C 2.689534 4.503802 1.080829 3.427366 4.230586 18 H 3.768444 5.480773 1.803140 4.239177 4.826146 19 H 5.603217 5.933064 5.138207 4.671903 4.029214 16 17 18 19 16 O 0.000000 17 C 5.605672 0.000000 18 H 6.216178 1.081226 0.000000 19 H 4.887734 4.057700 3.779354 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 0.571596 -0.381986 1.724049 2 6 0 0.210126 0.816833 1.124995 3 6 0 -1.050596 0.914559 0.359868 4 6 0 -1.565658 -0.372240 -0.179721 5 6 0 -0.692582 -1.554746 0.052795 6 6 0 0.112008 -1.603069 1.182897 7 1 0 -2.595536 2.204469 -0.361646 8 1 0 1.306748 -0.397142 2.531314 9 1 0 0.634627 1.755551 1.486090 10 6 0 -1.671357 2.090823 0.184267 11 1 0 -0.907371 -2.454706 -0.526683 12 1 0 0.500583 -2.545501 1.555983 13 1 0 -3.096151 -1.443453 -1.214498 14 8 0 0.657030 -0.835906 -1.173752 15 16 0 1.403060 0.371419 -0.786011 16 8 0 2.763390 0.481225 -0.359542 17 6 0 -2.735797 -0.504138 -0.819499 18 1 0 -3.418403 0.316570 -0.991363 19 1 0 -1.303259 3.022750 0.585429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5606543 0.9404800 0.8566847 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 347.6501499794 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.020248 0.001187 0.006829 Ang= -2.45 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) = 0.646178445675E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0002 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 -0.000029526 0.000495017 0.000212726 2 6 -0.000080664 -0.000143619 0.000903024 3 6 -0.000058975 0.000459512 -0.000055112 4 6 0.000405649 -0.000281514 -0.000695031 5 6 -0.000295141 -0.000448831 0.001365978 6 6 -0.000545112 -0.000069577 -0.000946715 7 1 0.000023684 -0.000049551 0.000016727 8 1 0.000077940 -0.000023919 -0.000080528 9 1 -0.000063891 0.000135547 0.000253420 10 6 -0.000038071 -0.000223468 -0.000090757 11 1 0.000481209 0.000351350 -0.000253516 12 1 0.000096471 0.000021445 -0.000064756 13 1 0.000021278 -0.000000628 -0.000020969 14 8 0.000177666 0.000631043 0.000343217 15 16 -0.000380273 -0.000988347 -0.001063227 16 8 0.000085565 -0.000011935 -0.000019162 17 6 0.000077585 0.000171950 0.000158274 18 1 0.000042791 -0.000020294 0.000042385 19 1 0.000001815 -0.000004179 -0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365978 RMS 0.000395144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914825 RMS 0.000196937 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01491 0.00207 0.00508 0.00985 0.01144 Eigenvalues --- 0.01531 0.01630 0.01783 0.01869 0.01936 Eigenvalues --- 0.02206 0.02410 0.02654 0.03266 0.04400 Eigenvalues --- 0.04466 0.04858 0.05277 0.05974 0.06526 Eigenvalues --- 0.07502 0.08159 0.08515 0.08589 0.09618 Eigenvalues --- 0.10411 0.10656 0.10704 0.10805 0.12867 Eigenvalues --- 0.14619 0.15054 0.17031 0.25759 0.26028 Eigenvalues --- 0.26659 0.26831 0.26925 0.27551 0.27929 Eigenvalues --- 0.28048 0.33158 0.34807 0.36306 0.38623 Eigenvalues --- 0.44348 0.49749 0.52553 0.60116 0.75581 Eigenvalues --- 0.76571 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.77527 -0.26610 -0.17658 0.16623 0.16181 D11 D42 D4 D34 D12 1 -0.15924 -0.15218 0.13982 0.13782 -0.13412 RFO step: Lambda0=6.722506272D-06 Lambda=-6.18481385D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01103257 RMS(Int)= 0.00004342 Iteration 2 RMS(Cart)= 0.00006488 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62304 -0.00025 0.00000 -0.00064 -0.00063 2.62241 R2 2.66921 0.00041 0.00000 0.00013 0.00014 2.66935 R3 2.06349 0.00000 0.00000 0.00002 0.00002 2.06351 R4 2.79296 0.00008 0.00000 0.00000 0.00000 2.79296 R5 2.06299 0.00018 0.00000 -0.00014 -0.00014 2.06285 R6 4.33956 0.00077 0.00000 0.01972 0.01972 4.35928 R7 2.81074 0.00005 0.00000 0.00107 0.00107 2.81181 R8 2.53518 -0.00024 0.00000 -0.00029 -0.00029 2.53488 R9 2.81223 -0.00023 0.00000 0.00029 0.00028 2.81251 R10 2.53247 -0.00021 0.00000 -0.00049 -0.00049 2.53198 R11 2.62314 -0.00078 0.00000 0.00029 0.00030 2.62343 R12 2.06306 -0.00024 0.00000 -0.00063 -0.00063 2.06242 R13 3.70434 -0.00024 0.00000 -0.03370 -0.03371 3.67064 R14 2.05134 -0.00001 0.00000 -0.00016 -0.00016 2.05118 R15 2.03972 -0.00004 0.00000 -0.00011 -0.00011 2.03961 R16 2.03961 -0.00001 0.00000 -0.00006 -0.00006 2.03955 R17 2.04247 0.00000 0.00000 -0.00002 -0.00002 2.04245 R18 2.78023 -0.00091 0.00000 -0.00069 -0.00070 2.77954 R19 2.70200 0.00008 0.00000 -0.00061 -0.00061 2.70139 R20 2.04322 -0.00005 0.00000 -0.00012 -0.00012 2.04310 A1 2.09042 -0.00008 0.00000 0.00069 0.00069 2.09111 A2 2.10177 0.00005 0.00000 -0.00020 -0.00020 2.10157 A3 2.08322 0.00002 0.00000 -0.00079 -0.00079 2.08244 A4 2.09748 0.00001 0.00000 0.00173 0.00170 2.09917 A5 2.09282 0.00001 0.00000 0.00023 0.00024 2.09306 A6 1.62718 -0.00004 0.00000 -0.00314 -0.00314 1.62404 A7 2.03316 0.00002 0.00000 0.00003 0.00005 2.03321 A8 1.59594 -0.00036 0.00000 -0.01055 -0.01053 1.58541 A9 1.81321 0.00030 0.00000 0.00828 0.00827 1.82148 A10 2.01085 -0.00011 0.00000 -0.00021 -0.00022 2.01063 A11 2.11816 0.00030 0.00000 0.00178 0.00178 2.11994 A12 2.15416 -0.00019 0.00000 -0.00154 -0.00154 2.15262 A13 2.01264 0.00011 0.00000 -0.00036 -0.00038 2.01226 A14 2.16603 -0.00029 0.00000 -0.00098 -0.00097 2.16506 A15 2.10441 0.00018 0.00000 0.00127 0.00128 2.10568 A16 2.08854 0.00010 0.00000 -0.00104 -0.00107 2.08747 A17 2.04505 -0.00003 0.00000 0.00112 0.00112 2.04616 A18 1.58557 -0.00024 0.00000 0.00214 0.00214 1.58771 A19 2.11470 0.00003 0.00000 0.00178 0.00179 2.11648 A20 1.69422 0.00014 0.00000 0.00641 0.00643 1.70064 A21 1.67662 -0.00027 0.00000 -0.01531 -0.01531 1.66131 A22 2.06056 0.00011 0.00000 -0.00025 -0.00024 2.06031 A23 2.09716 -0.00007 0.00000 -0.00016 -0.00016 2.09699 A24 2.11475 -0.00005 0.00000 0.00011 0.00010 2.11485 A25 2.15881 -0.00006 0.00000 -0.00033 -0.00033 2.15847 A26 2.15388 0.00003 0.00000 0.00007 0.00007 2.15395 A27 1.97044 0.00003 0.00000 0.00026 0.00026 1.97069 A28 2.07732 0.00020 0.00000 0.00386 0.00384 2.08116 A29 1.68612 0.00000 0.00000 -0.00226 -0.00227 1.68385 A30 1.80403 0.00007 0.00000 0.00061 0.00062 1.80465 A31 2.24472 -0.00008 0.00000 0.00127 0.00127 2.24598 A32 2.15450 0.00001 0.00000 0.00005 0.00005 2.15456 A33 2.15606 -0.00004 0.00000 -0.00028 -0.00028 2.15578 A34 1.97261 0.00003 0.00000 0.00023 0.00023 1.97284 D1 0.47200 -0.00012 0.00000 -0.00428 -0.00429 0.46771 D2 -3.04659 -0.00002 0.00000 0.00177 0.00177 -3.04482 D3 -1.16078 0.00031 0.00000 0.00964 0.00963 -1.15115 D4 -2.80405 -0.00022 0.00000 -0.00690 -0.00690 -2.81095 D5 -0.03945 -0.00012 0.00000 -0.00084 -0.00084 -0.04030 D6 1.84636 0.00021 0.00000 0.00703 0.00702 1.85338 D7 0.00339 -0.00003 0.00000 -0.00143 -0.00144 0.00196 D8 2.99000 -0.00008 0.00000 -0.00357 -0.00357 2.98643 D9 -3.00518 0.00007 0.00000 0.00111 0.00110 -3.00408 D10 -0.01857 0.00001 0.00000 -0.00103 -0.00103 -0.01960 D11 -0.41862 0.00011 0.00000 0.01271 0.01272 -0.40590 D12 2.71701 0.00013 0.00000 0.01636 0.01637 2.73338 D13 3.08753 0.00001 0.00000 0.00683 0.00684 3.09437 D14 -0.06002 0.00002 0.00000 0.01048 0.01048 -0.04953 D15 1.23209 -0.00015 0.00000 0.00303 0.00302 1.23510 D16 -1.91546 -0.00013 0.00000 0.00667 0.00667 -1.90880 D17 1.07773 -0.00010 0.00000 0.00003 0.00003 1.07776 D18 -1.23163 -0.00004 0.00000 -0.00062 -0.00062 -1.23225 D19 -1.02250 -0.00008 0.00000 -0.00067 -0.00071 -1.02320 D20 2.95132 -0.00002 0.00000 -0.00132 -0.00135 2.94997 D21 -3.07791 -0.00004 0.00000 0.00107 0.00107 -3.07684 D22 0.89591 0.00002 0.00000 0.00042 0.00043 0.89634 D23 -0.06670 0.00006 0.00000 -0.01461 -0.01461 -0.08131 D24 3.05930 0.00000 0.00000 -0.01943 -0.01943 3.03987 D25 3.08099 0.00004 0.00000 -0.01835 -0.01835 3.06264 D26 -0.07620 -0.00002 0.00000 -0.02317 -0.02317 -0.09937 D27 -3.13460 0.00000 0.00000 -0.00301 -0.00301 -3.13761 D28 -0.00608 -0.00001 0.00000 -0.00350 -0.00350 -0.00958 D29 0.00054 0.00002 0.00000 0.00095 0.00095 0.00149 D30 3.12905 0.00001 0.00000 0.00046 0.00046 3.12951 D31 0.53035 -0.00018 0.00000 0.00949 0.00949 0.53984 D32 -2.88858 0.00020 0.00000 0.01700 0.01699 -2.87159 D33 -1.19112 -0.00022 0.00000 0.00095 0.00094 -1.19018 D34 -2.59624 -0.00011 0.00000 0.01414 0.01414 -2.58209 D35 0.26801 0.00028 0.00000 0.02165 0.02165 0.28967 D36 1.96548 -0.00015 0.00000 0.00560 0.00560 1.97107 D37 3.13262 0.00001 0.00000 0.00117 0.00117 3.13379 D38 -0.01246 0.00002 0.00000 0.00153 0.00153 -0.01093 D39 -0.02535 -0.00006 0.00000 -0.00390 -0.00390 -0.02926 D40 3.11275 -0.00006 0.00000 -0.00354 -0.00354 3.10921 D41 -0.51057 0.00017 0.00000 -0.00100 -0.00100 -0.51156 D42 2.78765 0.00023 0.00000 0.00119 0.00118 2.78884 D43 2.91968 -0.00022 0.00000 -0.00869 -0.00868 2.91099 D44 -0.06529 -0.00016 0.00000 -0.00650 -0.00650 -0.07179 D45 1.14813 0.00000 0.00000 0.00504 0.00505 1.15317 D46 -1.83684 0.00006 0.00000 0.00723 0.00723 -1.82961 D47 1.19540 0.00013 0.00000 0.00353 0.00353 1.19894 D48 -0.89969 0.00006 0.00000 0.00369 0.00369 -0.89600 D49 -3.03802 0.00005 0.00000 0.00384 0.00386 -3.03416 D50 -0.11335 -0.00003 0.00000 -0.00335 -0.00336 -0.11671 D51 1.85838 0.00002 0.00000 -0.00400 -0.00401 1.85437 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.042045 0.001800 NO RMS Displacement 0.011033 0.001200 NO Predicted change in Energy=-2.772976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570989 -0.537374 1.685690 2 6 0 0.261456 0.716155 1.177147 3 6 0 -0.995230 0.926911 0.428338 4 6 0 -1.578852 -0.295778 -0.186797 5 6 0 -0.758082 -1.529846 -0.050771 6 6 0 0.052370 -1.695005 1.064201 7 1 0 -2.471333 2.335902 -0.208480 8 1 0 1.311737 -0.643778 2.480894 9 1 0 0.732319 1.606249 1.598625 10 6 0 -1.553758 2.142186 0.325793 11 1 0 -1.012441 -2.372537 -0.695983 12 1 0 0.402334 -2.677835 1.363778 13 1 0 -3.177957 -1.222600 -1.256199 14 8 0 0.594489 -0.800857 -1.239095 15 16 0 1.408710 0.338057 -0.788130 16 8 0 2.778588 0.350949 -0.379751 17 6 0 -2.766314 -0.330151 -0.806468 18 1 0 -3.412914 0.530611 -0.906004 19 1 0 -1.137263 3.027971 0.780510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387718 0.000000 3 C 2.485580 1.477969 0.000000 4 C 2.861188 2.504214 1.487943 0.000000 5 C 2.401402 2.755316 2.514248 1.488318 0.000000 6 C 1.412560 2.422843 2.894172 2.486708 1.388262 7 H 4.593400 3.465787 2.137680 2.778981 4.231326 8 H 1.091961 2.156911 3.464411 3.948821 3.388008 9 H 2.151448 1.091615 2.194424 3.485248 3.844073 10 C 3.680206 2.460360 1.341403 2.491394 3.776072 11 H 3.398153 3.830333 3.485793 2.212017 1.091387 12 H 2.171093 3.402036 3.977741 3.464618 2.159952 13 H 4.814441 4.637834 3.496050 2.135358 2.720892 14 O 2.936724 2.872362 2.879709 2.466951 1.942418 15 S 2.754622 2.306830 2.757802 3.112696 2.954277 16 O 3.150978 2.982158 3.902107 4.409396 4.019161 17 C 4.170299 3.767875 2.498338 1.339866 2.458321 18 H 4.871238 4.227877 2.789753 2.136342 3.467714 19 H 4.055757 2.730976 2.135100 3.489698 4.648495 6 7 8 9 10 6 C 0.000000 7 H 4.923110 0.000000 8 H 2.167511 5.515691 0.000000 9 H 3.412656 3.749855 2.485306 0.000000 10 C 4.224799 1.079313 4.540608 2.670858 0.000000 11 H 2.165899 4.953325 4.299182 4.913263 4.660448 12 H 1.085438 5.988950 2.492458 4.303187 5.304367 13 H 4.005301 3.776238 5.870115 5.607376 4.057401 14 O 2.529539 4.505629 3.791759 3.723683 3.965519 15 S 3.066616 4.402513 3.414663 2.786111 3.643065 16 O 3.701783 5.615251 3.365178 3.110782 4.740838 17 C 3.647905 2.748171 5.247439 4.666322 2.977374 18 H 4.565442 2.152253 5.930649 4.961162 2.751537 19 H 4.878751 1.799111 4.729762 2.487156 1.079283 11 12 13 14 15 11 H 0.000000 12 H 2.517422 0.000000 13 H 2.515085 4.669097 0.000000 14 O 2.312439 3.214796 3.795986 0.000000 15 S 3.635628 3.839154 4.867469 1.470868 0.000000 16 O 4.678599 4.226110 6.222913 2.614464 1.429512 17 C 2.694368 4.501324 1.080820 3.421072 4.228200 18 H 3.772883 5.477422 1.803216 4.235922 4.826907 19 H 5.600098 5.938584 5.136143 4.662370 4.022219 16 17 18 19 16 O 0.000000 17 C 5.602850 0.000000 18 H 6.216423 1.081161 0.000000 19 H 4.883292 4.055773 3.776205 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 0.570198 -0.386212 1.728473 2 6 0 0.204746 0.815278 1.138024 3 6 0 -1.049888 0.913370 0.362999 4 6 0 -1.561374 -0.374031 -0.180101 5 6 0 -0.680914 -1.553015 0.043236 6 6 0 0.120404 -1.605805 1.175656 7 1 0 -2.586299 2.201397 -0.378690 8 1 0 1.303623 -0.404090 2.537266 9 1 0 0.623418 1.753210 1.507644 10 6 0 -1.668010 2.089292 0.177274 11 1 0 -0.882509 -2.446519 -0.550173 12 1 0 0.515519 -2.548495 1.540887 13 1 0 -3.095298 -1.447566 -1.206918 14 8 0 0.650116 -0.830918 -1.173285 15 16 0 1.398558 0.374629 -0.786062 16 8 0 2.759845 0.483966 -0.363630 17 6 0 -2.736299 -0.508581 -0.809932 18 1 0 -3.424359 0.309633 -0.971208 19 1 0 -1.303899 3.022200 0.579713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5599516 0.9426323 0.8587898 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 347.7850202435 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000899 -0.000454 -0.000831 Ang= -0.15 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) = 0.644435995258E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0002 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 -0.000056723 -0.000281055 -0.000082518 2 6 -0.000116094 0.000035340 -0.000094693 3 6 0.000169809 0.000054384 -0.000021960 4 6 -0.000265291 0.000063569 0.000149505 5 6 0.000166066 -0.000080445 -0.000263152 6 6 0.000125992 0.000171191 0.000286630 7 1 0.000005621 -0.000001833 0.000005478 8 1 -0.000013867 -0.000002079 0.000005082 9 1 -0.000025865 0.000021810 0.000047411 10 6 -0.000059366 -0.000030702 0.000052373 11 1 -0.000238995 -0.000174795 0.000136587 12 1 -0.000034816 0.000015609 0.000018408 13 1 -0.000001014 -0.000005669 0.000007796 14 8 0.000057082 -0.000158869 -0.000218539 15 16 0.000216498 0.000336991 -0.000013650 16 8 0.000024678 -0.000008877 0.000023677 17 6 0.000041575 0.000041632 -0.000029680 18 1 0.000006403 0.000007017 -0.000008877 19 1 -0.000001693 -0.000003217 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336991 RMS 0.000120972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326897 RMS 0.000068559 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01434 0.00104 0.00507 0.00984 0.01146 Eigenvalues --- 0.01515 0.01634 0.01786 0.01867 0.01936 Eigenvalues --- 0.02278 0.02453 0.02671 0.03474 0.04400 Eigenvalues --- 0.04469 0.04858 0.05262 0.05972 0.06527 Eigenvalues --- 0.07510 0.08147 0.08515 0.08589 0.09606 Eigenvalues --- 0.10416 0.10655 0.10704 0.10805 0.12860 Eigenvalues --- 0.14600 0.15049 0.17028 0.25757 0.26031 Eigenvalues --- 0.26659 0.26831 0.26925 0.27551 0.27930 Eigenvalues --- 0.28048 0.33166 0.34864 0.36394 0.38634 Eigenvalues --- 0.44343 0.49750 0.52548 0.60127 0.75579 Eigenvalues --- 0.76570 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D11 D1 1 -0.76032 -0.27729 -0.17898 -0.17284 0.16670 D31 D42 D12 D4 D34 1 0.15953 -0.15612 -0.15327 0.14746 0.12717 RFO step: Lambda0=1.010448091D-06 Lambda=-7.36387542D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773553 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62241 0.00011 0.00000 0.00083 0.00083 2.62323 R2 2.66935 -0.00022 0.00000 -0.00104 -0.00104 2.66831 R3 2.06351 -0.00001 0.00000 0.00001 0.00001 2.06351 R4 2.79296 -0.00008 0.00000 -0.00003 -0.00004 2.79292 R5 2.06285 0.00002 0.00000 0.00015 0.00015 2.06300 R6 4.35928 0.00009 0.00000 -0.00648 -0.00648 4.35279 R7 2.81181 0.00002 0.00000 0.00008 0.00008 2.81189 R8 2.53488 -0.00001 0.00000 -0.00008 -0.00008 2.53480 R9 2.81251 0.00017 0.00000 0.00025 0.00025 2.81276 R10 2.53198 -0.00003 0.00000 0.00002 0.00002 2.53200 R11 2.62343 0.00016 0.00000 0.00049 0.00049 2.62393 R12 2.06242 0.00011 0.00000 0.00019 0.00019 2.06261 R13 3.67064 0.00028 0.00000 0.00002 0.00002 3.67066 R14 2.05118 -0.00002 0.00000 0.00003 0.00003 2.05121 R15 2.03961 -0.00001 0.00000 -0.00001 -0.00001 2.03959 R16 2.03955 0.00000 0.00000 0.00002 0.00002 2.03957 R17 2.04245 0.00000 0.00000 0.00002 0.00002 2.04248 R18 2.77954 0.00033 0.00000 0.00109 0.00109 2.78063 R19 2.70139 0.00003 0.00000 0.00047 0.00047 2.70186 R20 2.04310 0.00000 0.00000 0.00001 0.00001 2.04311 A1 2.09111 0.00005 0.00000 -0.00021 -0.00021 2.09090 A2 2.10157 -0.00002 0.00000 -0.00019 -0.00019 2.10138 A3 2.08244 -0.00002 0.00000 0.00047 0.00047 2.08291 A4 2.09917 -0.00002 0.00000 -0.00130 -0.00131 2.09787 A5 2.09306 0.00001 0.00000 -0.00025 -0.00025 2.09280 A6 1.62404 0.00004 0.00000 0.00124 0.00124 1.62528 A7 2.03321 -0.00001 0.00000 0.00002 0.00002 2.03323 A8 1.58541 0.00008 0.00000 0.00368 0.00368 1.58909 A9 1.82148 -0.00004 0.00000 -0.00074 -0.00074 1.82074 A10 2.01063 0.00003 0.00000 -0.00001 -0.00003 2.01060 A11 2.11994 0.00001 0.00000 0.00001 0.00002 2.11996 A12 2.15262 -0.00005 0.00000 -0.00001 0.00000 2.15262 A13 2.01226 -0.00002 0.00000 0.00015 0.00014 2.01240 A14 2.16506 -0.00003 0.00000 -0.00021 -0.00020 2.16486 A15 2.10568 0.00005 0.00000 0.00010 0.00011 2.10579 A16 2.08747 -0.00009 0.00000 0.00024 0.00023 2.08771 A17 2.04616 0.00004 0.00000 -0.00039 -0.00039 2.04578 A18 1.58771 0.00003 0.00000 -0.00141 -0.00141 1.58629 A19 2.11648 0.00001 0.00000 -0.00078 -0.00078 2.11570 A20 1.70064 0.00000 0.00000 -0.00005 -0.00005 1.70059 A21 1.66131 0.00011 0.00000 0.00484 0.00484 1.66615 A22 2.06031 0.00002 0.00000 0.00014 0.00014 2.06045 A23 2.09699 -0.00001 0.00000 0.00027 0.00027 2.09727 A24 2.11485 -0.00001 0.00000 -0.00038 -0.00038 2.11447 A25 2.15847 0.00000 0.00000 0.00005 0.00005 2.15852 A26 2.15395 0.00000 0.00000 -0.00005 -0.00005 2.15390 A27 1.97069 0.00000 0.00000 0.00000 0.00000 1.97069 A28 2.08116 -0.00005 0.00000 0.00025 0.00025 2.08141 A29 1.68385 -0.00004 0.00000 0.00009 0.00009 1.68394 A30 1.80465 -0.00001 0.00000 -0.00067 -0.00067 1.80397 A31 2.24598 -0.00001 0.00000 -0.00136 -0.00136 2.24462 A32 2.15456 0.00000 0.00000 -0.00003 -0.00003 2.15453 A33 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A34 1.97284 0.00001 0.00000 0.00004 0.00004 1.97288 D1 0.46771 0.00002 0.00000 0.00292 0.00292 0.47063 D2 -3.04482 -0.00006 0.00000 -0.00181 -0.00181 -3.04663 D3 -1.15115 -0.00008 0.00000 -0.00197 -0.00197 -1.15312 D4 -2.81095 0.00007 0.00000 0.00362 0.00362 -2.80732 D5 -0.04030 -0.00001 0.00000 -0.00111 -0.00111 -0.04140 D6 1.85338 -0.00004 0.00000 -0.00127 -0.00127 1.85211 D7 0.00196 0.00002 0.00000 0.00249 0.00249 0.00445 D8 2.98643 0.00005 0.00000 0.00268 0.00268 2.98911 D9 -3.00408 -0.00002 0.00000 0.00185 0.00185 -3.00223 D10 -0.01960 0.00001 0.00000 0.00204 0.00203 -0.01757 D11 -0.40590 -0.00001 0.00000 -0.00967 -0.00967 -0.41557 D12 2.73338 -0.00006 0.00000 -0.01244 -0.01244 2.72094 D13 3.09437 0.00006 0.00000 -0.00505 -0.00505 3.08932 D14 -0.04953 0.00001 0.00000 -0.00782 -0.00782 -0.05736 D15 1.23510 0.00007 0.00000 -0.00615 -0.00615 1.22896 D16 -1.90880 0.00002 0.00000 -0.00892 -0.00892 -1.91772 D17 1.07776 -0.00004 0.00000 -0.00166 -0.00166 1.07610 D18 -1.23225 -0.00001 0.00000 0.00004 0.00004 -1.23221 D19 -1.02320 -0.00002 0.00000 -0.00068 -0.00068 -1.02388 D20 2.94997 0.00001 0.00000 0.00102 0.00102 2.95099 D21 -3.07684 -0.00002 0.00000 -0.00168 -0.00168 -3.07851 D22 0.89634 0.00001 0.00000 0.00002 0.00002 0.89636 D23 -0.08131 -0.00001 0.00000 0.01064 0.01064 -0.07067 D24 3.03987 -0.00001 0.00000 0.01327 0.01327 3.05314 D25 3.06264 0.00004 0.00000 0.01348 0.01348 3.07612 D26 -0.09937 0.00004 0.00000 0.01611 0.01611 -0.08326 D27 -3.13761 0.00003 0.00000 0.00206 0.00206 -3.13554 D28 -0.00958 0.00003 0.00000 0.00234 0.00234 -0.00724 D29 0.00149 -0.00003 0.00000 -0.00094 -0.00094 0.00055 D30 3.12951 -0.00003 0.00000 -0.00066 -0.00066 3.12885 D31 0.53984 0.00002 0.00000 -0.00587 -0.00587 0.53396 D32 -2.87159 -0.00013 0.00000 -0.00971 -0.00971 -2.88130 D33 -1.19018 0.00002 0.00000 -0.00502 -0.00502 -1.19520 D34 -2.58209 0.00002 0.00000 -0.00840 -0.00840 -2.59050 D35 0.28967 -0.00013 0.00000 -0.01224 -0.01224 0.27743 D36 1.97107 0.00002 0.00000 -0.00755 -0.00755 1.96352 D37 3.13379 0.00001 0.00000 -0.00053 -0.00053 3.13326 D38 -0.01093 0.00001 0.00000 -0.00047 -0.00047 -0.01139 D39 -0.02926 0.00001 0.00000 0.00224 0.00224 -0.02702 D40 3.10921 0.00001 0.00000 0.00230 0.00230 3.11151 D41 -0.51156 -0.00003 0.00000 -0.00111 -0.00111 -0.51268 D42 2.78884 -0.00006 0.00000 -0.00136 -0.00136 2.78747 D43 2.91099 0.00012 0.00000 0.00281 0.00281 2.91381 D44 -0.07179 0.00009 0.00000 0.00256 0.00256 -0.06923 D45 1.15317 -0.00002 0.00000 -0.00274 -0.00275 1.15043 D46 -1.82961 -0.00004 0.00000 -0.00299 -0.00300 -1.83261 D47 1.19894 -0.00006 0.00000 -0.00167 -0.00167 1.19727 D48 -0.89600 0.00002 0.00000 -0.00168 -0.00167 -0.89767 D49 -3.03416 -0.00001 0.00000 -0.00190 -0.00190 -3.03606 D50 -0.11671 0.00002 0.00000 0.00231 0.00231 -0.11440 D51 1.85437 -0.00003 0.00000 0.00085 0.00085 1.85522 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.029595 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-3.183070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573830 -0.535085 1.683915 2 6 0 0.265297 0.717587 1.171472 3 6 0 -0.995165 0.927109 0.428727 4 6 0 -1.577792 -0.295309 -0.187992 5 6 0 -0.759485 -1.530648 -0.047308 6 6 0 0.051327 -1.693327 1.068090 7 1 0 -2.480770 2.332903 -0.192819 8 1 0 1.316061 -0.639784 2.477965 9 1 0 0.737942 1.608333 1.589771 10 6 0 -1.559350 2.140452 0.335243 11 1 0 -1.018563 -2.376507 -0.686641 12 1 0 0.398049 -2.676087 1.371693 13 1 0 -3.172072 -1.219672 -1.266691 14 8 0 0.593435 -0.806337 -1.238110 15 16 0 1.407869 0.334935 -0.791627 16 8 0 2.778281 0.347823 -0.384170 17 6 0 -2.761230 -0.327606 -0.815443 18 1 0 -3.405014 0.534627 -0.920430 19 1 0 -1.143801 3.025822 0.791654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388156 0.000000 3 C 2.485006 1.477950 0.000000 4 C 2.861993 2.504212 1.487986 0.000000 5 C 2.401252 2.755025 2.514503 1.488449 0.000000 6 C 1.412011 2.422598 2.893202 2.487213 1.388522 7 H 4.591085 3.465749 2.137661 2.779009 4.232142 8 H 1.091964 2.157194 3.463568 3.949731 3.387999 9 H 2.151752 1.091694 2.194482 3.485242 3.843894 10 C 3.678025 2.460317 1.341359 2.491394 3.776653 11 H 3.397953 3.830705 3.486900 2.211962 1.091487 12 H 2.170777 3.402167 3.976589 3.464776 2.159972 13 H 4.817314 4.638224 3.496003 2.135362 2.721062 14 O 2.934654 2.869862 2.882157 2.465385 1.942429 15 S 2.753337 2.303400 2.759439 3.110587 2.954968 16 O 3.148985 2.978563 3.903239 4.407661 4.019692 17 C 4.172824 3.768305 2.498250 1.339875 2.458521 18 H 4.874228 4.228559 2.789559 2.136352 3.467929 19 H 4.052955 2.730892 2.135042 3.489694 4.648976 6 7 8 9 10 6 C 0.000000 7 H 4.920563 0.000000 8 H 2.167315 5.512339 0.000000 9 H 3.412412 3.750031 2.485386 0.000000 10 C 4.222465 1.079306 4.537506 2.671056 0.000000 11 H 2.165752 4.955850 4.299001 4.913889 4.662576 12 H 1.085453 5.985422 2.492612 4.303411 5.301386 13 H 4.008223 3.775168 5.873846 5.607602 4.056785 14 O 2.529663 4.516436 3.789347 3.721347 3.974102 15 S 3.067996 4.412704 3.413025 2.782337 3.651590 16 O 3.702922 5.624480 3.362332 3.106173 4.748275 17 C 3.650119 2.746748 5.250552 4.666596 2.976559 18 H 4.567745 2.148824 5.934382 4.961657 2.749885 19 H 4.875974 1.799114 4.725594 2.487413 1.079292 11 12 13 14 15 11 H 0.000000 12 H 2.516600 0.000000 13 H 2.512434 4.672042 0.000000 14 O 2.316914 3.216399 3.788232 0.000000 15 S 3.640125 3.842648 4.859871 1.471445 0.000000 16 O 4.682893 4.229964 6.216316 2.614355 1.429761 17 C 2.692856 4.503329 1.080833 3.414910 4.221483 18 H 3.771539 5.479581 1.803254 4.229267 4.818746 19 H 5.602339 5.935109 5.135649 4.671550 4.032204 16 17 18 19 16 O 0.000000 17 C 5.597177 0.000000 18 H 6.209317 1.081169 0.000000 19 H 4.892543 4.055159 3.774967 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 0.572799 -0.372347 1.729767 2 6 0 0.205894 0.824018 1.128879 3 6 0 -1.052329 0.913916 0.358731 4 6 0 -1.559397 -0.377383 -0.179348 5 6 0 -0.678690 -1.554112 0.055485 6 6 0 0.122328 -1.596394 1.188877 7 1 0 -2.600968 2.191586 -0.375348 8 1 0 1.307212 -0.382432 2.537802 9 1 0 0.623887 1.765452 1.490516 10 6 0 -1.678861 2.085719 0.175481 11 1 0 -0.882426 -2.454272 -0.527222 12 1 0 0.516202 -2.535995 1.563338 13 1 0 -3.085314 -1.458012 -1.210652 14 8 0 0.651925 -0.840129 -1.166285 15 16 0 1.397395 0.371329 -0.789727 16 8 0 2.758722 0.486169 -0.368041 17 6 0 -2.729608 -0.516375 -0.816962 18 1 0 -3.416729 0.300549 -0.988501 19 1 0 -1.318178 3.021291 0.574836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592329 0.9424081 0.8592205 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 347.7896331549 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002977 0.000044 -0.001003 Ang= 0.36 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) = 0.644073720940E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0002 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 -0.000024780 -0.000172105 0.000014819 2 6 -0.000009356 0.000068890 -0.000134655 3 6 0.000039472 -0.000016485 0.000024146 4 6 -0.000126098 0.000065922 0.000045489 5 6 0.000089343 0.000077967 -0.000280271 6 6 0.000172792 0.000046028 0.000231289 7 1 0.000001392 0.000002634 0.000000553 8 1 -0.000007056 -0.000001981 0.000005144 9 1 -0.000029326 0.000009068 0.000044804 10 6 0.000001589 0.000016757 -0.000005006 11 1 -0.000060170 -0.000059334 0.000024633 12 1 -0.000010796 0.000002162 0.000008874 13 1 -0.000002006 -0.000000375 0.000002899 14 8 -0.000162490 -0.000247260 -0.000081577 15 16 0.000123315 0.000204680 0.000104953 16 8 0.000008181 0.000003773 -0.000000867 17 6 -0.000000553 -0.000001853 -0.000000489 18 1 -0.000000845 0.000003495 -0.000005363 19 1 -0.000002607 -0.000001984 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280271 RMS 0.000086854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254601 RMS 0.000041112 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01894 0.00290 0.00509 0.00988 0.01142 Eigenvalues --- 0.01534 0.01632 0.01787 0.01868 0.01936 Eigenvalues --- 0.02293 0.02470 0.02681 0.03572 0.04400 Eigenvalues --- 0.04470 0.04867 0.05253 0.05983 0.06526 Eigenvalues --- 0.07510 0.08172 0.08515 0.08589 0.09610 Eigenvalues --- 0.10423 0.10656 0.10704 0.10805 0.12861 Eigenvalues --- 0.14614 0.15054 0.17033 0.25757 0.26034 Eigenvalues --- 0.26661 0.26831 0.26925 0.27551 0.27930 Eigenvalues --- 0.28048 0.33175 0.34906 0.36454 0.38656 Eigenvalues --- 0.44347 0.49751 0.52551 0.60103 0.75580 Eigenvalues --- 0.76570 Eigenvectors required to have negative eigenvalues: R13 R6 D11 D41 D12 1 -0.75681 -0.26665 -0.17801 -0.17266 -0.16803 D1 D42 D4 D31 D15 1 0.15848 -0.15546 0.14269 0.13987 -0.11892 RFO step: Lambda0=9.412955905D-07 Lambda=-9.93436047D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238990 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 0.00011 0.00000 -0.00034 -0.00034 2.62289 R2 2.66831 -0.00011 0.00000 0.00022 0.00022 2.66853 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06353 R4 2.79292 -0.00002 0.00000 -0.00022 -0.00023 2.79269 R5 2.06300 0.00001 0.00000 0.00000 0.00000 2.06300 R6 4.35279 -0.00001 0.00000 0.00281 0.00281 4.35560 R7 2.81189 0.00001 0.00000 -0.00002 -0.00002 2.81186 R8 2.53480 0.00002 0.00000 0.00007 0.00007 2.53487 R9 2.81276 0.00010 0.00000 0.00011 0.00011 2.81287 R10 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R11 2.62393 0.00022 0.00000 -0.00010 -0.00010 2.62383 R12 2.06261 0.00005 0.00000 0.00008 0.00008 2.06270 R13 3.67066 -0.00005 0.00000 0.00355 0.00355 3.67420 R14 2.05121 0.00000 0.00000 -0.00002 -0.00002 2.05119 R15 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R16 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03956 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78063 0.00025 0.00000 -0.00007 -0.00007 2.78056 R19 2.70186 0.00001 0.00000 -0.00016 -0.00016 2.70170 R20 2.04311 0.00000 0.00000 0.00001 0.00001 2.04312 A1 2.09090 0.00001 0.00000 0.00016 0.00016 2.09106 A2 2.10138 0.00000 0.00000 0.00004 0.00004 2.10142 A3 2.08291 -0.00001 0.00000 -0.00016 -0.00016 2.08275 A4 2.09787 0.00001 0.00000 0.00061 0.00061 2.09848 A5 2.09280 -0.00001 0.00000 -0.00005 -0.00005 2.09275 A6 1.62528 0.00001 0.00000 -0.00039 -0.00039 1.62489 A7 2.03323 -0.00001 0.00000 -0.00007 -0.00007 2.03316 A8 1.58909 0.00002 0.00000 -0.00125 -0.00125 1.58784 A9 1.82074 0.00001 0.00000 0.00034 0.00034 1.82108 A10 2.01060 0.00003 0.00000 0.00011 0.00011 2.01071 A11 2.11996 -0.00002 0.00000 -0.00002 -0.00002 2.11994 A12 2.15262 -0.00001 0.00000 -0.00009 -0.00008 2.15253 A13 2.01240 -0.00002 0.00000 0.00000 0.00000 2.01240 A14 2.16486 0.00001 0.00000 0.00004 0.00004 2.16489 A15 2.10579 0.00001 0.00000 -0.00005 -0.00005 2.10575 A16 2.08771 -0.00003 0.00000 -0.00010 -0.00010 2.08760 A17 2.04578 0.00002 0.00000 -0.00004 -0.00004 2.04574 A18 1.58629 0.00003 0.00000 0.00042 0.00042 1.58672 A19 2.11570 0.00000 0.00000 -0.00003 -0.00003 2.11567 A20 1.70059 0.00001 0.00000 -0.00055 -0.00055 1.70004 A21 1.66615 0.00000 0.00000 0.00077 0.00077 1.66692 A22 2.06045 -0.00001 0.00000 0.00007 0.00007 2.06052 A23 2.09727 0.00000 0.00000 -0.00007 -0.00007 2.09720 A24 2.11447 0.00000 0.00000 0.00006 0.00006 2.11453 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.08141 -0.00005 0.00000 -0.00059 -0.00059 2.08082 A29 1.68394 0.00000 0.00000 0.00017 0.00017 1.68411 A30 1.80397 0.00000 0.00000 0.00001 0.00001 1.80398 A31 2.24462 0.00000 0.00000 0.00034 0.00034 2.24497 A32 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A33 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A34 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 D1 0.47063 0.00002 0.00000 -0.00175 -0.00175 0.46888 D2 -3.04663 -0.00002 0.00000 -0.00027 -0.00027 -3.04690 D3 -1.15312 -0.00001 0.00000 -0.00013 -0.00013 -1.15325 D4 -2.80732 0.00003 0.00000 -0.00144 -0.00144 -2.80877 D5 -0.04140 -0.00001 0.00000 0.00004 0.00004 -0.04137 D6 1.85211 0.00000 0.00000 0.00018 0.00018 1.85229 D7 0.00445 0.00000 0.00000 -0.00050 -0.00050 0.00395 D8 2.98911 0.00002 0.00000 -0.00006 -0.00006 2.98905 D9 -3.00223 -0.00001 0.00000 -0.00082 -0.00082 -3.00305 D10 -0.01757 0.00001 0.00000 -0.00038 -0.00038 -0.01795 D11 -0.41557 -0.00001 0.00000 0.00381 0.00381 -0.41176 D12 2.72094 -0.00002 0.00000 0.00415 0.00415 2.72509 D13 3.08932 0.00003 0.00000 0.00238 0.00238 3.09170 D14 -0.05736 0.00002 0.00000 0.00272 0.00272 -0.05463 D15 1.22896 0.00002 0.00000 0.00266 0.00266 1.23161 D16 -1.91772 0.00001 0.00000 0.00300 0.00300 -1.91472 D17 1.07610 0.00001 0.00000 0.00017 0.00017 1.07627 D18 -1.23221 0.00001 0.00000 -0.00028 -0.00028 -1.23249 D19 -1.02388 0.00000 0.00000 -0.00034 -0.00034 -1.02422 D20 2.95099 -0.00001 0.00000 -0.00079 -0.00079 2.95021 D21 -3.07851 0.00000 0.00000 0.00006 0.00006 -3.07846 D22 0.89636 0.00000 0.00000 -0.00039 -0.00039 0.89597 D23 -0.07067 -0.00002 0.00000 -0.00352 -0.00352 -0.07419 D24 3.05314 -0.00002 0.00000 -0.00406 -0.00406 3.04908 D25 3.07612 -0.00001 0.00000 -0.00387 -0.00387 3.07225 D26 -0.08326 -0.00001 0.00000 -0.00441 -0.00441 -0.08767 D27 -3.13554 0.00001 0.00000 -0.00037 -0.00037 -3.13592 D28 -0.00724 0.00000 0.00000 -0.00038 -0.00038 -0.00762 D29 0.00055 -0.00001 0.00000 0.00000 0.00000 0.00054 D30 3.12885 -0.00001 0.00000 -0.00001 -0.00001 3.12884 D31 0.53396 0.00002 0.00000 0.00141 0.00141 0.53537 D32 -2.88130 -0.00003 0.00000 0.00073 0.00073 -2.88057 D33 -1.19520 -0.00001 0.00000 0.00182 0.00182 -1.19339 D34 -2.59050 0.00002 0.00000 0.00193 0.00193 -2.58857 D35 0.27743 -0.00004 0.00000 0.00125 0.00125 0.27868 D36 1.96352 -0.00001 0.00000 0.00234 0.00234 1.96586 D37 3.13326 0.00000 0.00000 0.00016 0.00016 3.13342 D38 -0.01139 0.00000 0.00000 0.00012 0.00012 -0.01127 D39 -0.02702 0.00000 0.00000 -0.00041 -0.00041 -0.02743 D40 3.11151 0.00000 0.00000 -0.00044 -0.00044 3.11107 D41 -0.51268 -0.00001 0.00000 0.00075 0.00075 -0.51193 D42 2.78747 -0.00003 0.00000 0.00031 0.00031 2.78779 D43 2.91381 0.00004 0.00000 0.00146 0.00146 2.91526 D44 -0.06923 0.00002 0.00000 0.00102 0.00102 -0.06821 D45 1.15043 0.00003 0.00000 0.00090 0.00090 1.15133 D46 -1.83261 0.00001 0.00000 0.00046 0.00046 -1.83215 D47 1.19727 -0.00002 0.00000 -0.00028 -0.00028 1.19698 D48 -0.89767 0.00001 0.00000 -0.00020 -0.00020 -0.89787 D49 -3.03606 0.00000 0.00000 -0.00022 -0.00022 -3.03628 D50 -0.11440 0.00000 0.00000 0.00004 0.00004 -0.11435 D51 1.85522 0.00001 0.00000 0.00037 0.00037 1.85559 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009186 0.001800 NO RMS Displacement 0.002390 0.001200 NO Predicted change in Energy=-2.604919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573195 -0.535973 1.684154 2 6 0 0.263990 0.716976 1.173288 3 6 0 -0.995040 0.926913 0.428471 4 6 0 -1.578227 -0.295560 -0.187580 5 6 0 -0.759368 -1.530756 -0.048242 6 6 0 0.051729 -1.694010 1.066799 7 1 0 -2.477769 2.333748 -0.197679 8 1 0 1.315056 -0.641187 2.478492 9 1 0 0.735738 1.607501 1.593069 10 6 0 -1.557530 2.140871 0.332274 11 1 0 -1.018740 -2.376362 -0.687865 12 1 0 0.399214 -2.676804 1.369380 13 1 0 -3.174109 -1.220413 -1.263484 14 8 0 0.595076 -0.804486 -1.239181 15 16 0 1.408600 0.336653 -0.790821 16 8 0 2.778719 0.350312 -0.382699 17 6 0 -2.762816 -0.328258 -0.812823 18 1 0 -3.407196 0.533705 -0.916414 19 1 0 -1.141672 3.026358 0.788161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.485183 1.477830 0.000000 4 C 2.861783 2.504187 1.487974 0.000000 5 C 2.401357 2.755303 2.514545 1.488507 0.000000 6 C 1.412128 2.422654 2.893515 2.487144 1.388469 7 H 4.591838 3.465652 2.137693 2.778945 4.231976 8 H 1.091971 2.157059 3.463823 3.949491 3.388060 9 H 2.151557 1.091695 2.194329 3.485224 3.844204 10 C 3.678731 2.460227 1.341395 2.491359 3.776598 11 H 3.398200 3.831191 3.486889 2.212024 1.091531 12 H 2.170832 3.402129 3.976938 3.464783 2.159952 13 H 4.816567 4.638088 3.496007 2.135360 2.721047 14 O 2.935723 2.871318 2.882235 2.467411 1.944305 15 S 2.754066 2.304886 2.759088 3.112029 2.956134 16 O 3.149877 2.979832 3.902784 4.408877 4.020988 17 C 4.172171 3.768117 2.498259 1.339869 2.458534 18 H 4.873467 4.228245 2.789593 2.136354 3.467955 19 H 4.053859 2.730834 2.135075 3.489669 4.648979 6 7 8 9 10 6 C 0.000000 7 H 4.921392 0.000000 8 H 2.167328 5.513407 0.000000 9 H 3.412449 3.749779 2.485193 0.000000 10 C 4.223216 1.079302 4.538485 2.670798 0.000000 11 H 2.165722 4.955217 4.299215 4.914470 4.662228 12 H 1.085443 5.986513 2.492515 4.303320 5.302304 13 H 4.007561 3.775299 5.872860 5.607486 4.056845 14 O 2.530617 4.513935 3.790268 3.722782 3.972192 15 S 3.068459 4.409543 3.413697 2.784013 3.648900 16 O 3.703616 5.621291 3.363301 3.107725 4.745560 17 C 3.649647 2.746985 5.249735 4.666408 2.976669 18 H 4.567276 2.149551 5.933416 4.961295 2.750176 19 H 4.876856 1.799096 4.726904 2.487106 1.079286 11 12 13 14 15 11 H 0.000000 12 H 2.516568 0.000000 13 H 2.512603 4.671369 0.000000 14 O 2.319298 3.216913 3.792142 0.000000 15 S 3.641844 3.842688 4.863033 1.471410 0.000000 16 O 4.684930 4.230279 6.219254 2.614463 1.429677 17 C 2.692981 4.502901 1.080831 3.418189 4.224134 18 H 3.771664 5.479141 1.803251 4.232389 4.821462 19 H 5.602066 5.936178 5.135670 4.669237 4.028843 16 17 18 19 16 O 0.000000 17 C 5.599471 0.000000 18 H 6.211605 1.081174 0.000000 19 H 4.888926 4.055207 3.775115 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 0.571570 -0.378481 1.729062 2 6 0 0.205474 0.820087 1.132503 3 6 0 -1.051201 0.913726 0.360504 4 6 0 -1.560483 -0.375715 -0.179902 5 6 0 -0.680708 -1.554022 0.050844 6 6 0 0.120586 -1.600536 1.183810 7 1 0 -2.595332 2.195952 -0.375220 8 1 0 1.305630 -0.391888 2.537380 9 1 0 0.623761 1.759975 1.497802 10 6 0 -1.674541 2.087271 0.177252 11 1 0 -0.885896 -2.452350 -0.534258 12 1 0 0.514047 -2.541564 1.555076 13 1 0 -3.089400 -1.452395 -1.210890 14 8 0 0.652226 -0.836877 -1.169530 15 16 0 1.398310 0.372697 -0.788300 16 8 0 2.759442 0.485623 -0.365756 17 6 0 -2.732038 -0.512054 -0.815608 18 1 0 -3.418723 0.305931 -0.983837 19 1 0 -1.312354 3.021553 0.578246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591022 0.9422520 0.8588696 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 347.7628851593 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001311 0.000077 0.000498 Ang= -0.16 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) = 0.644065530611E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0002 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 0.000000638 -0.000003659 0.000025715 2 6 -0.000004484 0.000012488 0.000011250 3 6 -0.000005887 0.000000084 -0.000008302 4 6 0.000000604 0.000000445 0.000004213 5 6 -0.000013577 -0.000005357 0.000039326 6 6 -0.000006939 -0.000004232 -0.000023890 7 1 -0.000000127 -0.000000114 0.000000477 8 1 0.000000240 -0.000001052 -0.000000292 9 1 -0.000010604 0.000012230 0.000023586 10 6 -0.000002571 -0.000002081 0.000006511 11 1 0.000002569 0.000004218 0.000000997 12 1 0.000002613 -0.000000092 -0.000001665 13 1 -0.000000010 0.000000083 0.000000305 14 8 0.000017503 0.000002789 -0.000023291 15 16 0.000011881 -0.000019263 -0.000041257 16 8 0.000003930 0.000000126 -0.000003904 17 6 0.000004530 0.000003587 -0.000009604 18 1 -0.000000072 -0.000000136 0.000000185 19 1 -0.000000238 -0.000000064 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041257 RMS 0.000011571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052194 RMS 0.000007203 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02200 0.00389 0.00514 0.00983 0.01115 Eigenvalues --- 0.01553 0.01632 0.01787 0.01866 0.01937 Eigenvalues --- 0.02266 0.02468 0.02682 0.03599 0.04397 Eigenvalues --- 0.04471 0.04871 0.05157 0.05974 0.06523 Eigenvalues --- 0.07507 0.08150 0.08515 0.08589 0.09601 Eigenvalues --- 0.10419 0.10656 0.10704 0.10805 0.12859 Eigenvalues --- 0.14610 0.15053 0.17031 0.25753 0.26034 Eigenvalues --- 0.26659 0.26831 0.26925 0.27551 0.27930 Eigenvalues --- 0.28048 0.33164 0.34900 0.36415 0.38644 Eigenvalues --- 0.44346 0.49748 0.52536 0.60056 0.75579 Eigenvalues --- 0.76568 Eigenvectors required to have negative eigenvalues: R13 R6 D11 D12 D41 1 -0.74789 -0.29321 -0.18319 -0.17254 -0.17244 D1 D42 D4 D31 D15 1 0.15761 -0.15478 0.14285 0.13356 -0.11947 RFO step: Lambda0=3.847575591D-08 Lambda=-8.51744175D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046309 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 0.00001 0.00000 0.00008 0.00008 2.62297 R2 2.66853 0.00001 0.00000 -0.00007 -0.00007 2.66847 R3 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R5 2.06300 0.00001 0.00000 0.00002 0.00002 2.06303 R6 4.35560 0.00005 0.00000 0.00027 0.00027 4.35587 R7 2.81186 0.00000 0.00000 -0.00001 -0.00001 2.81185 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.81287 0.00000 0.00000 0.00004 0.00004 2.81291 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.62383 -0.00001 0.00000 0.00008 0.00008 2.62390 R12 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R13 3.67420 0.00002 0.00000 -0.00092 -0.00092 3.67328 R14 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78056 -0.00001 0.00000 0.00010 0.00010 2.78066 R19 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R20 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 A1 2.09106 -0.00001 0.00000 -0.00003 -0.00003 2.09103 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08275 0.00000 0.00000 0.00004 0.00004 2.08279 A4 2.09848 0.00000 0.00000 -0.00005 -0.00005 2.09843 A5 2.09275 0.00000 0.00000 -0.00005 -0.00005 2.09270 A6 1.62489 0.00000 0.00000 -0.00003 -0.00003 1.62486 A7 2.03316 0.00000 0.00000 -0.00004 -0.00004 2.03312 A8 1.58784 -0.00001 0.00000 0.00000 0.00000 1.58784 A9 1.82108 0.00001 0.00000 0.00041 0.00041 1.82149 A10 2.01071 0.00000 0.00000 0.00000 0.00000 2.01071 A11 2.11994 0.00000 0.00000 -0.00001 -0.00001 2.11993 A12 2.15253 0.00000 0.00000 0.00000 0.00000 2.15253 A13 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01238 A14 2.16489 0.00000 0.00000 0.00001 0.00001 2.16490 A15 2.10575 0.00000 0.00000 0.00002 0.00002 2.10576 A16 2.08760 0.00000 0.00000 0.00003 0.00003 2.08763 A17 2.04574 0.00000 0.00000 -0.00003 -0.00003 2.04571 A18 1.58672 0.00000 0.00000 0.00011 0.00011 1.58682 A19 2.11567 0.00000 0.00000 -0.00006 -0.00006 2.11562 A20 1.70004 0.00001 0.00000 0.00015 0.00015 1.70019 A21 1.66692 -0.00001 0.00000 -0.00006 -0.00006 1.66686 A22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A23 2.09720 0.00000 0.00000 0.00004 0.00004 2.09723 A24 2.11453 0.00000 0.00000 -0.00003 -0.00003 2.11450 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08082 0.00000 0.00000 -0.00004 -0.00004 2.08078 A29 1.68411 0.00000 0.00000 0.00005 0.00005 1.68416 A30 1.80398 0.00001 0.00000 -0.00001 -0.00001 1.80398 A31 2.24497 0.00000 0.00000 -0.00004 -0.00004 2.24493 A32 2.15454 0.00000 0.00000 0.00000 0.00000 2.15454 A33 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A34 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 0.46888 0.00000 0.00000 0.00022 0.00022 0.46910 D2 -3.04690 -0.00001 0.00000 -0.00021 -0.00021 -3.04711 D3 -1.15325 0.00001 0.00000 0.00024 0.00024 -1.15301 D4 -2.80877 0.00000 0.00000 0.00023 0.00023 -2.80854 D5 -0.04137 -0.00001 0.00000 -0.00020 -0.00020 -0.04156 D6 1.85229 0.00001 0.00000 0.00025 0.00025 1.85254 D7 0.00395 0.00000 0.00000 0.00002 0.00002 0.00397 D8 2.98905 0.00000 0.00000 0.00004 0.00004 2.98909 D9 -3.00305 0.00000 0.00000 0.00001 0.00001 -3.00304 D10 -0.01795 0.00000 0.00000 0.00003 0.00003 -0.01792 D11 -0.41176 0.00000 0.00000 -0.00046 -0.00046 -0.41222 D12 2.72509 0.00000 0.00000 -0.00059 -0.00059 2.72450 D13 3.09170 0.00001 0.00000 -0.00004 -0.00004 3.09166 D14 -0.05463 0.00001 0.00000 -0.00017 -0.00017 -0.05481 D15 1.23161 0.00000 0.00000 -0.00049 -0.00049 1.23112 D16 -1.91472 -0.00001 0.00000 -0.00062 -0.00062 -1.91534 D17 1.07627 0.00000 0.00000 -0.00017 -0.00017 1.07609 D18 -1.23249 0.00000 0.00000 -0.00015 -0.00015 -1.23265 D19 -1.02422 0.00000 0.00000 -0.00013 -0.00013 -1.02434 D20 2.95021 0.00000 0.00000 -0.00010 -0.00010 2.95010 D21 -3.07846 0.00000 0.00000 -0.00015 -0.00015 -3.07860 D22 0.89597 0.00000 0.00000 -0.00012 -0.00012 0.89584 D23 -0.07419 0.00000 0.00000 0.00044 0.00044 -0.07375 D24 3.04908 0.00000 0.00000 0.00072 0.00072 3.04980 D25 3.07225 0.00000 0.00000 0.00057 0.00057 3.07282 D26 -0.08767 0.00000 0.00000 0.00085 0.00085 -0.08682 D27 -3.13592 0.00000 0.00000 0.00011 0.00011 -3.13581 D28 -0.00762 0.00000 0.00000 0.00012 0.00012 -0.00750 D29 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D30 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D31 0.53537 0.00000 0.00000 -0.00023 -0.00023 0.53515 D32 -2.88057 0.00000 0.00000 -0.00045 -0.00045 -2.88102 D33 -1.19339 -0.00001 0.00000 -0.00046 -0.00046 -1.19385 D34 -2.58857 0.00000 0.00000 -0.00050 -0.00050 -2.58906 D35 0.27868 0.00000 0.00000 -0.00072 -0.00072 0.27796 D36 1.96586 -0.00001 0.00000 -0.00073 -0.00073 1.96513 D37 3.13342 0.00000 0.00000 -0.00007 -0.00007 3.13334 D38 -0.01127 0.00000 0.00000 -0.00011 -0.00011 -0.01137 D39 -0.02743 0.00000 0.00000 0.00022 0.00022 -0.02722 D40 3.11107 0.00000 0.00000 0.00019 0.00019 3.11125 D41 -0.51193 0.00000 0.00000 -0.00002 -0.00002 -0.51195 D42 2.78779 0.00000 0.00000 -0.00005 -0.00005 2.78774 D43 2.91526 0.00000 0.00000 0.00020 0.00020 2.91547 D44 -0.06821 0.00000 0.00000 0.00018 0.00018 -0.06803 D45 1.15133 0.00001 0.00000 0.00019 0.00019 1.15152 D46 -1.83215 0.00001 0.00000 0.00017 0.00017 -1.83198 D47 1.19698 0.00000 0.00000 -0.00016 -0.00016 1.19682 D48 -0.89787 0.00000 0.00000 -0.00022 -0.00022 -0.89809 D49 -3.03628 0.00000 0.00000 -0.00018 -0.00018 -3.03646 D50 -0.11435 0.00000 0.00000 0.00021 0.00021 -0.11414 D51 1.85559 0.00001 0.00000 0.00024 0.00024 1.85583 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-2.334937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3049 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,14) 1.9443 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0793 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4714 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.809 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4025 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.333 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2339 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9058 -DE/DX = 0.0 ! ! A6 A(1,2,15) 93.0991 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.4913 -DE/DX = 0.0 ! ! A8 A(3,2,15) 90.9764 -DE/DX = 0.0 ! ! A9 A(9,2,15) 104.3402 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.205 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4634 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.302 -DE/DX = 0.0 ! ! A14 A(3,4,17) 124.0393 -DE/DX = 0.0 ! ! A15 A(5,4,17) 120.6503 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6108 -DE/DX = 0.0 ! ! A17 A(4,5,11) 117.2121 -DE/DX = 0.0 ! ! A18 A(4,5,14) 90.9121 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.2191 -DE/DX = 0.0 ! ! A20 A(6,5,14) 97.4049 -DE/DX = 0.0 ! ! A21 A(11,5,14) 95.5076 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.0593 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.1606 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.1538 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6745 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4102 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9116 -DE/DX = 0.0 ! ! A28 A(5,14,15) 119.2224 -DE/DX = 0.0 ! ! A29 A(2,15,14) 96.4922 -DE/DX = 0.0 ! ! A30 A(2,15,16) 103.3606 -DE/DX = 0.0 ! ! A31 A(14,15,16) 128.6271 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.4458 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.5169 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.0371 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8649 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5748 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -66.0761 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -160.9305 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.3701 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 106.1286 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2262 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 171.2599 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0621 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) -1.0284 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -23.5922 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 156.1362 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 177.1412 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -3.1304 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 70.5663 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -109.7053 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) 61.6656 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) -70.6167 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) -58.6834 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) 169.0343 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) -176.3827 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) 51.335 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -4.2506 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) 174.6994 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 176.0267 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -5.0233 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.6747 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -0.4365 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.0312 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) 179.2693 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 30.6747 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -165.0443 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -68.3759 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -148.3139 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) 15.9671 -DE/DX = 0.0 ! ! D36 D(17,4,5,14) 112.6355 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.5316 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) -0.6455 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -1.5719 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) 178.251 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -29.3313 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 159.7284 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 167.0322 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -3.9081 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 65.9661 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -104.9742 -DE/DX = 0.0 ! ! D47 D(4,5,14,15) 68.582 -DE/DX = 0.0 ! ! D48 D(6,5,14,15) -51.444 -DE/DX = 0.0 ! ! D49 D(11,5,14,15) -173.9663 -DE/DX = 0.0 ! ! D50 D(5,14,15,2) -6.552 -DE/DX = 0.0 ! ! D51 D(5,14,15,16) 106.3174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573195 -0.535973 1.684154 2 6 0 0.263990 0.716976 1.173288 3 6 0 -0.995040 0.926913 0.428471 4 6 0 -1.578227 -0.295560 -0.187580 5 6 0 -0.759368 -1.530756 -0.048242 6 6 0 0.051729 -1.694010 1.066799 7 1 0 -2.477769 2.333748 -0.197679 8 1 0 1.315056 -0.641187 2.478492 9 1 0 0.735738 1.607501 1.593069 10 6 0 -1.557530 2.140871 0.332274 11 1 0 -1.018740 -2.376362 -0.687865 12 1 0 0.399214 -2.676804 1.369380 13 1 0 -3.174109 -1.220413 -1.263484 14 8 0 0.595076 -0.804486 -1.239181 15 16 0 1.408600 0.336653 -0.790821 16 8 0 2.778719 0.350312 -0.382699 17 6 0 -2.762816 -0.328258 -0.812823 18 1 0 -3.407196 0.533705 -0.916414 19 1 0 -1.141672 3.026358 0.788161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.485183 1.477830 0.000000 4 C 2.861783 2.504187 1.487974 0.000000 5 C 2.401357 2.755303 2.514545 1.488507 0.000000 6 C 1.412128 2.422654 2.893515 2.487144 1.388469 7 H 4.591838 3.465652 2.137693 2.778945 4.231976 8 H 1.091971 2.157059 3.463823 3.949491 3.388060 9 H 2.151557 1.091695 2.194329 3.485224 3.844204 10 C 3.678731 2.460227 1.341395 2.491359 3.776598 11 H 3.398200 3.831191 3.486889 2.212024 1.091531 12 H 2.170832 3.402129 3.976938 3.464783 2.159952 13 H 4.816567 4.638088 3.496007 2.135360 2.721047 14 O 2.935723 2.871318 2.882235 2.467411 1.944305 15 S 2.754066 2.304886 2.759088 3.112029 2.956134 16 O 3.149877 2.979832 3.902784 4.408877 4.020988 17 C 4.172171 3.768117 2.498259 1.339869 2.458534 18 H 4.873467 4.228245 2.789593 2.136354 3.467955 19 H 4.053859 2.730834 2.135075 3.489669 4.648979 6 7 8 9 10 6 C 0.000000 7 H 4.921392 0.000000 8 H 2.167328 5.513407 0.000000 9 H 3.412449 3.749779 2.485193 0.000000 10 C 4.223216 1.079302 4.538485 2.670798 0.000000 11 H 2.165722 4.955217 4.299215 4.914470 4.662228 12 H 1.085443 5.986513 2.492515 4.303320 5.302304 13 H 4.007561 3.775299 5.872860 5.607486 4.056845 14 O 2.530617 4.513935 3.790268 3.722782 3.972192 15 S 3.068459 4.409543 3.413697 2.784013 3.648900 16 O 3.703616 5.621291 3.363301 3.107725 4.745560 17 C 3.649647 2.746985 5.249735 4.666408 2.976669 18 H 4.567276 2.149551 5.933416 4.961295 2.750176 19 H 4.876856 1.799096 4.726904 2.487106 1.079286 11 12 13 14 15 11 H 0.000000 12 H 2.516568 0.000000 13 H 2.512603 4.671369 0.000000 14 O 2.319298 3.216913 3.792142 0.000000 15 S 3.641844 3.842688 4.863033 1.471410 0.000000 16 O 4.684930 4.230279 6.219254 2.614463 1.429677 17 C 2.692981 4.502901 1.080831 3.418189 4.224134 18 H 3.771664 5.479141 1.803251 4.232389 4.821462 19 H 5.602066 5.936178 5.135670 4.669237 4.028843 16 17 18 19 16 O 0.000000 17 C 5.599471 0.000000 18 H 6.211605 1.081174 0.000000 19 H 4.888926 4.055207 3.775115 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 0.571570 -0.378481 1.729062 2 6 0 0.205474 0.820087 1.132503 3 6 0 -1.051201 0.913726 0.360504 4 6 0 -1.560483 -0.375715 -0.179902 5 6 0 -0.680708 -1.554022 0.050844 6 6 0 0.120586 -1.600536 1.183810 7 1 0 -2.595332 2.195952 -0.375220 8 1 0 1.305630 -0.391888 2.537380 9 1 0 0.623761 1.759975 1.497802 10 6 0 -1.674541 2.087271 0.177252 11 1 0 -0.885896 -2.452350 -0.534258 12 1 0 0.514047 -2.541564 1.555076 13 1 0 -3.089400 -1.452395 -1.210890 14 8 0 0.652226 -0.836877 -1.169530 15 16 0 1.398310 0.372697 -0.788300 16 8 0 2.759442 0.485623 -0.365756 17 6 0 -2.732038 -0.512054 -0.815608 18 1 0 -3.418723 0.305931 -0.983837 19 1 0 -1.312354 3.021553 0.578246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591022 0.9422520 0.8588696 ********************************************************************** 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 -- -1.17074 -1.10935 -1.07011 -1.01843 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58614 -0.54762 Alpha occ. eigenvalues -- -0.54385 -0.52825 -0.52118 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44426 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37558 -0.35051 -0.31417 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09708 0.13079 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.27002 0.28014 Alpha virt. eigenvalues -- 0.28583 0.29143 0.32250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996925 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008002 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877330 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353594 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853425 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400779 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827429 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841806 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624219 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810117 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628735 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839664 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838675 Mulliken charges: 1 1 C 0.003075 2 C -0.349576 3 C 0.099435 4 C -0.008002 5 C 0.122670 6 C -0.353594 7 H 0.161906 8 H 0.146575 9 H 0.171413 10 C -0.400779 11 H 0.145154 12 H 0.172571 13 H 0.158194 14 O -0.624219 15 S 1.189883 16 O -0.628735 17 C -0.327633 18 H 0.160336 19 H 0.161325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149650 2 C -0.178162 3 C 0.099435 4 C -0.008002 5 C 0.267823 6 C -0.181023 10 C -0.077547 14 O -0.624219 15 S 1.189883 16 O -0.628735 17 C -0.009103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3421 Z= 0.0836 Tot= 2.4976 N-N= 3.477628851593D+02 E-N=-6.237534077460D+02 KE=-3.449015104019D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.5731946268,-0.5359730503,1.68 41544222|C,0.2639903995,0.7169761926,1.1732876295|C,-0.9950401338,0.92 69134441,0.4284714215|C,-1.5782267372,-0.2955596959,-0.1875800603|C,-0 .7593682205,-1.5307557623,-0.0482421567|C,0.0517289909,-1.6940103729,1 .0667986844|H,-2.4777691269,2.33374768,-0.1976793859|H,1.3150561765,-0 .641187102,2.4784917163|H,0.7357376574,1.607501393,1.5930690024|C,-1.5 575301954,2.1408705484,0.3322739157|H,-1.0187397262,-2.3763617901,-0.6 878649772|H,0.3992144482,-2.6768043808,1.3693797129|H,-3.1741091376,-1 .2204125949,-1.2634838974|O,0.5950761931,-0.804485819,-1.2391810851|S, 1.4086000366,0.3366533523,-0.7908205915|O,2.7787191352,0.3503124296,-0 .3826991652|C,-2.7628160917,-0.3282582008,-0.8128232904|H,-3.407196343 3,0.5337049143,-0.9164137423|H,-1.1416719515,3.0263578147,0.7881608471 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=7.937e-009|RMSF =1.157e-005|Dipole=-0.9638519,0.1825491,0.056572|PG=C01 [X(C8H8O2S1)]| |@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:49:03 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5731946268,-0.5359730503,1.6841544222 C,0,0.2639903995,0.7169761926,1.1732876295 C,0,-0.9950401338,0.9269134441,0.4284714215 C,0,-1.5782267372,-0.2955596959,-0.1875800603 C,0,-0.7593682205,-1.5307557623,-0.0482421567 C,0,0.0517289909,-1.6940103729,1.0667986844 H,0,-2.4777691269,2.33374768,-0.1976793859 H,0,1.3150561765,-0.641187102,2.4784917163 H,0,0.7357376574,1.607501393,1.5930690024 C,0,-1.5575301954,2.1408705484,0.3322739157 H,0,-1.0187397262,-2.3763617901,-0.6878649772 H,0,0.3992144482,-2.6768043808,1.3693797129 H,0,-3.1741091376,-1.2204125949,-1.2634838974 O,0,0.5950761931,-0.804485819,-1.2391810851 S,0,1.4086000366,0.3366533523,-0.7908205915 O,0,2.7787191352,0.3503124296,-0.3826991652 C,0,-2.7628160917,-0.3282582008,-0.8128232904 H,0,-3.4071963433,0.5337049143,-0.9164137423 H,0,-1.1416719515,3.0263578147,0.7881608471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3049 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.9443 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4714 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.809 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4025 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.333 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2339 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9058 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 93.0991 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.4913 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 90.9764 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 104.3402 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.205 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.4634 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.331 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.302 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 124.0393 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 120.6503 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6108 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 117.2121 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 90.9121 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.2191 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 97.4049 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 95.5076 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 118.0593 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.1606 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 121.1538 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6745 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4102 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9116 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 119.2224 calculate D2E/DX2 analytically ! ! A29 A(2,15,14) 96.4922 calculate D2E/DX2 analytically ! ! A30 A(2,15,16) 103.3606 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 128.6271 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.4458 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.5169 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.0371 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8649 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.5748 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -66.0761 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -160.9305 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.3701 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 106.1286 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2262 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 171.2599 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0621 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) -1.0284 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -23.5922 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 156.1362 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 177.1412 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -3.1304 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 70.5663 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -109.7053 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) 61.6656 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) -70.6167 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) -58.6834 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) 169.0343 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) -176.3827 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) 51.335 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -4.2506 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) 174.6994 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 176.0267 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) -5.0233 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -179.6747 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) -0.4365 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.0312 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) 179.2693 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 30.6747 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -165.0443 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,14) -68.3759 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -148.3139 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) 15.9671 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,14) 112.6355 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.5316 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) -0.6455 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -1.5719 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) 178.251 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -29.3313 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 159.7284 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 167.0322 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -3.9081 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 65.9661 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,12) -104.9742 calculate D2E/DX2 analytically ! ! D47 D(4,5,14,15) 68.582 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,15) -51.444 calculate D2E/DX2 analytically ! ! D49 D(11,5,14,15) -173.9663 calculate D2E/DX2 analytically ! ! D50 D(5,14,15,2) -6.552 calculate D2E/DX2 analytically ! ! D51 D(5,14,15,16) 106.3174 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 0.573195 -0.535973 1.684154 2 6 0 0.263990 0.716976 1.173288 3 6 0 -0.995040 0.926913 0.428471 4 6 0 -1.578227 -0.295560 -0.187580 5 6 0 -0.759368 -1.530756 -0.048242 6 6 0 0.051729 -1.694010 1.066799 7 1 0 -2.477769 2.333748 -0.197679 8 1 0 1.315056 -0.641187 2.478492 9 1 0 0.735738 1.607501 1.593069 10 6 0 -1.557530 2.140871 0.332274 11 1 0 -1.018740 -2.376362 -0.687865 12 1 0 0.399214 -2.676804 1.369380 13 1 0 -3.174109 -1.220413 -1.263484 14 8 0 0.595076 -0.804486 -1.239181 15 16 0 1.408600 0.336653 -0.790821 16 8 0 2.778719 0.350312 -0.382699 17 6 0 -2.762816 -0.328258 -0.812823 18 1 0 -3.407196 0.533705 -0.916414 19 1 0 -1.141672 3.026358 0.788161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.485183 1.477830 0.000000 4 C 2.861783 2.504187 1.487974 0.000000 5 C 2.401357 2.755303 2.514545 1.488507 0.000000 6 C 1.412128 2.422654 2.893515 2.487144 1.388469 7 H 4.591838 3.465652 2.137693 2.778945 4.231976 8 H 1.091971 2.157059 3.463823 3.949491 3.388060 9 H 2.151557 1.091695 2.194329 3.485224 3.844204 10 C 3.678731 2.460227 1.341395 2.491359 3.776598 11 H 3.398200 3.831191 3.486889 2.212024 1.091531 12 H 2.170832 3.402129 3.976938 3.464783 2.159952 13 H 4.816567 4.638088 3.496007 2.135360 2.721047 14 O 2.935723 2.871318 2.882235 2.467411 1.944305 15 S 2.754066 2.304886 2.759088 3.112029 2.956134 16 O 3.149877 2.979832 3.902784 4.408877 4.020988 17 C 4.172171 3.768117 2.498259 1.339869 2.458534 18 H 4.873467 4.228245 2.789593 2.136354 3.467955 19 H 4.053859 2.730834 2.135075 3.489669 4.648979 6 7 8 9 10 6 C 0.000000 7 H 4.921392 0.000000 8 H 2.167328 5.513407 0.000000 9 H 3.412449 3.749779 2.485193 0.000000 10 C 4.223216 1.079302 4.538485 2.670798 0.000000 11 H 2.165722 4.955217 4.299215 4.914470 4.662228 12 H 1.085443 5.986513 2.492515 4.303320 5.302304 13 H 4.007561 3.775299 5.872860 5.607486 4.056845 14 O 2.530617 4.513935 3.790268 3.722782 3.972192 15 S 3.068459 4.409543 3.413697 2.784013 3.648900 16 O 3.703616 5.621291 3.363301 3.107725 4.745560 17 C 3.649647 2.746985 5.249735 4.666408 2.976669 18 H 4.567276 2.149551 5.933416 4.961295 2.750176 19 H 4.876856 1.799096 4.726904 2.487106 1.079286 11 12 13 14 15 11 H 0.000000 12 H 2.516568 0.000000 13 H 2.512603 4.671369 0.000000 14 O 2.319298 3.216913 3.792142 0.000000 15 S 3.641844 3.842688 4.863033 1.471410 0.000000 16 O 4.684930 4.230279 6.219254 2.614463 1.429677 17 C 2.692981 4.502901 1.080831 3.418189 4.224134 18 H 3.771664 5.479141 1.803251 4.232389 4.821462 19 H 5.602066 5.936178 5.135670 4.669237 4.028843 16 17 18 19 16 O 0.000000 17 C 5.599471 0.000000 18 H 6.211605 1.081174 0.000000 19 H 4.888926 4.055207 3.775115 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 0.571570 -0.378481 1.729062 2 6 0 0.205474 0.820087 1.132503 3 6 0 -1.051201 0.913726 0.360504 4 6 0 -1.560483 -0.375715 -0.179902 5 6 0 -0.680708 -1.554022 0.050844 6 6 0 0.120586 -1.600536 1.183810 7 1 0 -2.595332 2.195952 -0.375220 8 1 0 1.305630 -0.391888 2.537380 9 1 0 0.623761 1.759975 1.497802 10 6 0 -1.674541 2.087271 0.177252 11 1 0 -0.885896 -2.452350 -0.534258 12 1 0 0.514047 -2.541564 1.555076 13 1 0 -3.089400 -1.452395 -1.210890 14 8 0 0.652226 -0.836877 -1.169530 15 16 0 1.398310 0.372697 -0.788300 16 8 0 2.759442 0.485623 -0.365756 17 6 0 -2.732038 -0.512054 -0.815608 18 1 0 -3.418723 0.305931 -0.983837 19 1 0 -1.312354 3.021553 0.578246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591022 0.9422520 0.8588696 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 347.7628851593 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM62.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) = 0.644065530605E-02 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.91D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.66D-06 Max=3.46D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.33D-07 Max=6.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17074 -1.10935 -1.07011 -1.01843 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58614 -0.54762 Alpha occ. eigenvalues -- -0.54385 -0.52825 -0.52118 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44426 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37558 -0.35051 -0.31417 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09708 0.13079 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.27002 0.28014 Alpha virt. eigenvalues -- 0.28583 0.29143 0.32250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996925 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008002 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877330 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353594 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853425 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400779 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827429 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841806 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624219 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810117 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628735 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839664 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838675 Mulliken charges: 1 1 C 0.003075 2 C -0.349576 3 C 0.099435 4 C -0.008002 5 C 0.122670 6 C -0.353594 7 H 0.161906 8 H 0.146575 9 H 0.171413 10 C -0.400779 11 H 0.145154 12 H 0.172571 13 H 0.158194 14 O -0.624219 15 S 1.189883 16 O -0.628735 17 C -0.327633 18 H 0.160336 19 H 0.161325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149650 2 C -0.178162 3 C 0.099435 4 C -0.008002 5 C 0.267823 6 C -0.181023 10 C -0.077547 14 O -0.624219 15 S 1.189883 16 O -0.628735 17 C -0.009103 APT charges: 1 1 C 0.309381 2 C -0.612274 3 C 0.219132 4 C -0.023422 5 C 0.338595 6 C -0.744306 7 H 0.170392 8 H 0.163295 9 H 0.186011 10 C -0.519268 11 H 0.145261 12 H 0.217026 13 H 0.215847 14 O -0.566357 15 S 1.275666 16 O -0.761952 17 C -0.398014 18 H 0.166725 19 H 0.218235 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472677 2 C -0.426263 3 C 0.219132 4 C -0.023422 5 C 0.483856 6 C -0.527280 10 C -0.130642 14 O -0.566357 15 S 1.275666 16 O -0.761952 17 C -0.015443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3421 Z= 0.0836 Tot= 2.4976 N-N= 3.477628851593D+02 E-N=-6.237534077358D+02 KE=-3.449015104055D+01 Exact polarizability: 120.756 11.416 119.319 18.469 3.480 76.802 Approx polarizability: 95.263 15.557 98.066 20.964 3.374 65.946 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 --- -452.8749 -2.6990 -2.1897 -0.2586 0.1094 0.2292 Low frequencies --- 1.3039 57.4017 91.8882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2465314 41.4017816 34.4233233 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 -- -452.8749 57.4016 91.8882 Red. masses -- 9.1929 3.7860 7.4136 Frc consts -- 1.1109 0.0073 0.0369 IR Inten -- 35.5268 0.1068 6.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 0.06 0.15 -0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 -0.03 0.11 -0.11 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 -0.10 0.02 -0.01 4 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 -0.01 0.01 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 0.03 0.05 -0.01 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.09 0.10 0.11 -0.06 7 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 -0.33 -0.12 0.24 8 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 0.10 0.20 -0.13 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 -0.06 0.15 -0.15 10 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 -0.25 -0.04 0.13 11 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 0.07 0.03 0.00 12 1 0.24 0.03 -0.12 -0.06 0.05 0.14 0.18 0.14 -0.07 13 1 -0.04 0.02 0.03 0.21 0.08 -0.35 -0.01 -0.12 0.08 14 8 0.27 0.16 -0.27 0.00 -0.09 0.04 -0.06 0.16 -0.13 15 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 0.11 0.01 0.00 16 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 0.09 -0.41 0.20 17 6 0.00 0.02 -0.02 0.16 0.07 -0.27 -0.06 -0.09 0.06 18 1 0.08 0.05 -0.14 0.22 0.09 -0.40 -0.11 -0.13 0.07 19 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 -0.32 -0.02 0.13 4 5 6 A A A Frequencies -- 145.7236 175.8360 223.0590 Red. masses -- 6.3138 10.7455 5.6699 Frc consts -- 0.0790 0.1957 0.1662 IR Inten -- 4.2296 6.3272 16.4131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 -0.20 -0.02 0.13 -0.10 0.05 0.13 2 6 -0.01 -0.02 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 7 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.05 0.06 0.05 -0.19 8 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.01 0.21 9 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.06 0.35 10 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 11 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 12 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 13 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 14 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.09 -0.22 -0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 17 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 18 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 19 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7033 307.3166 329.2861 Red. masses -- 4.4649 12.7541 2.6938 Frc consts -- 0.1802 0.7097 0.1721 IR Inten -- 0.1913 57.4318 7.4763 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 8 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 0.07 0.02 -0.10 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 11 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 12 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 13 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 14 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 16 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 17 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 10 11 12 A A A Frequencies -- 340.1145 402.0195 429.0618 Red. masses -- 11.7705 2.5721 3.0379 Frc consts -- 0.8022 0.2449 0.3295 IR Inten -- 82.1346 0.1816 7.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 0.16 0.00 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 -0.01 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 8 1 -0.16 0.11 0.13 0.25 -0.16 -0.25 -0.12 0.02 0.12 9 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 11 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 12 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 13 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 14 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 15 16 -0.19 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 17 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 18 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.10 -0.02 0.13 19 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 13 14 15 A A A Frequencies -- 454.9015 492.4305 550.1645 Red. masses -- 2.7967 3.6346 3.5524 Frc consts -- 0.3410 0.5193 0.6335 IR Inten -- 7.3263 3.6008 2.4518 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.13 -0.18 -0.07 12 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 13 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 14 8 0.00 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 18 1 -0.16 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.10 0.40 19 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2558 604.6251 721.5590 Red. masses -- 1.1494 1.4050 3.4733 Frc consts -- 0.2432 0.3026 1.0654 IR Inten -- 6.5081 4.0343 4.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 0.02 0.00 -0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 4 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 5 6 0.04 0.02 -0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 6 6 -0.03 0.00 0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 7 1 -0.32 -0.08 0.51 -0.21 -0.04 0.30 -0.04 0.01 0.02 8 1 0.09 -0.02 -0.07 0.01 0.02 0.06 -0.04 0.00 0.10 9 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 11 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 12 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 13 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 14 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 19 1 0.30 0.08 -0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 19 20 21 A A A Frequencies -- 783.7551 824.2689 840.9461 Red. masses -- 1.3355 5.2221 3.0412 Frc consts -- 0.4834 2.0904 1.2672 IR Inten -- 115.7115 0.1228 1.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.05 -0.09 3 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 8 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 9 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 1 0.40 0.15 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 12 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 13 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 14 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.6808 920.2099 945.9436 Red. masses -- 2.6226 1.4092 1.5572 Frc consts -- 1.1526 0.7030 0.8210 IR Inten -- 4.6546 4.4264 7.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 8 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 11 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 12 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 13 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 14 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 15 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 19 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 25 26 27 A A A Frequencies -- 950.0964 981.7608 988.0485 Red. masses -- 1.5578 1.6266 1.5649 Frc consts -- 0.8285 0.9237 0.9001 IR Inten -- 3.4856 13.5671 43.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 0.00 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 8 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.36 0.03 0.31 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.29 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.36 -0.20 0.41 12 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 13 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 14 8 -0.02 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 17 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0087 1039.1544 1137.2550 Red. masses -- 1.3821 1.3604 1.5416 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1231 115.9952 13.2814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.03 -0.01 0.05 -0.01 0.00 0.01 0.03 0.03 0.02 4 6 0.01 0.01 -0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.34 -0.08 0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 8 1 0.03 -0.01 -0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 9 1 -0.06 0.00 0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 10 6 0.08 0.02 -0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 11 1 0.03 0.00 -0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 12 1 -0.01 0.00 0.01 0.01 0.01 0.01 0.07 0.22 0.16 13 1 0.09 0.04 -0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 0.09 0.04 -0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.33 -0.11 0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 31 32 33 A A A Frequencies -- 1146.7351 1160.6319 1182.5717 Red. masses -- 1.4837 11.2320 1.0784 Frc consts -- 1.1496 8.9145 0.8885 IR Inten -- 40.6584 201.0490 2.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 8 1 0.02 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 12 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.44 13 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 14 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 17 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 19 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.4926 1305.5650 1328.9247 Red. masses -- 1.3882 1.3337 1.2450 Frc consts -- 1.2667 1.3393 1.2954 IR Inten -- 0.2993 15.3256 17.5525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 0.50 0.10 8 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 9 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 10 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.00 11 1 0.43 -0.35 0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 12 1 0.02 -0.01 0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 13 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.01 0.02 18 1 0.07 0.06 0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 19 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 37 38 39 A A A Frequencies -- 1344.2681 1371.2596 1435.2356 Red. masses -- 1.3861 2.4105 4.2099 Frc consts -- 1.4757 2.6705 5.1094 IR Inten -- 5.1569 31.9464 6.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 0.00 7 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 8 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 12 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 13 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1500.0717 1605.0515 1763.8538 Red. masses -- 10.2261 8.7257 9.9427 Frc consts -- 13.5577 13.2442 18.2256 IR Inten -- 258.5900 48.7546 7.7277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.18 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 8 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 1 0.12 0.01 0.22 0.04 -0.18 -0.02 -0.06 0.00 -0.04 12 1 -0.11 0.01 0.01 -0.09 -0.27 -0.18 0.00 -0.01 0.01 13 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 14 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 15 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 19 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.2033 2723.4232 2729.5755 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0623 4.7830 4.8046 IR Inten -- 6.9967 37.1442 41.6122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.60 -0.12 0.36 8 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 9 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 10 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 11 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 12 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 13 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 18 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 19 1 -0.08 -0.09 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1632 2739.2869 2750.1309 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7825 IR Inten -- 101.4914 34.9862 135.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.34 9 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 1 0.18 0.78 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 12 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 13 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2378 2780.3019 2790.1373 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4514 217.5797 151.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 0.53 -0.06 0.32 8 1 -0.13 0.00 -0.15 0.01 0.00 0.01 -0.03 0.00 -0.03 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 10 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.01 11 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 -0.02 0.06 -0.02 13 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 0.10 0.25 0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 18 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 0.17 -0.20 0.04 19 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 -0.22 -0.58 -0.25 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.551571915.348672101.29828 X 0.99861 -0.02364 0.04713 Y 0.02262 0.99950 0.02202 Z -0.04762 -0.02092 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07483 0.04522 0.04122 Rotational constants (GHZ): 1.55910 0.94225 0.85887 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.9 (Joules/Mol) 82.43282 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.59 132.21 209.66 252.99 320.93 (Kelvin) 376.53 442.16 473.77 489.35 578.42 617.32 654.50 708.50 791.56 862.19 869.92 1038.16 1127.65 1185.94 1209.93 1242.64 1323.98 1361.00 1366.98 1412.53 1421.58 1476.20 1495.11 1636.25 1649.89 1669.89 1701.45 1790.55 1878.41 1912.02 1934.10 1972.93 2064.98 2158.27 2309.31 2537.79 2544.05 3918.39 3927.25 3936.72 3941.22 3956.82 3984.31 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148031 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.072 32.777 27.532 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103197D-43 -43.986331 -101.282271 Total V=0 0.273699D+17 16.437273 37.848219 Vib (Bot) 0.156016D-57 -57.806830 -133.105144 Vib (Bot) 1 0.359857D+01 0.556130 1.280537 Vib (Bot) 2 0.223681D+01 0.349630 0.805053 Vib (Bot) 3 0.139316D+01 0.144000 0.331572 Vib (Bot) 4 0.114389D+01 0.058383 0.134431 Vib (Bot) 5 0.885634D+00 -0.052746 -0.121451 Vib (Bot) 6 0.741559D+00 -0.129854 -0.299000 Vib (Bot) 7 0.616258D+00 -0.210237 -0.484089 Vib (Bot) 8 0.567677D+00 -0.245899 -0.566202 Vib (Bot) 9 0.545909D+00 -0.262880 -0.605303 Vib (Bot) 10 0.442696D+00 -0.353894 -0.814871 Vib (Bot) 11 0.406390D+00 -0.391057 -0.900443 Vib (Bot) 12 0.375473D+00 -0.425421 -0.979568 Vib (Bot) 13 0.335995D+00 -0.473668 -1.090660 Vib (Bot) 14 0.285202D+00 -0.544848 -1.254559 Vib (Bot) 15 0.249366D+00 -0.603163 -1.388833 Vib (Bot) 16 0.245787D+00 -0.609441 -1.403290 Vib (V=0) 0.413784D+03 2.616774 6.025345 Vib (V=0) 1 0.413314D+01 0.616280 1.419037 Vib (V=0) 2 0.279202D+01 0.445918 1.026764 Vib (V=0) 3 0.198016D+01 0.296701 0.683180 Vib (V=0) 4 0.174839D+01 0.242638 0.558695 Vib (V=0) 5 0.151703D+01 0.180994 0.416754 Vib (V=0) 6 0.139438D+01 0.144380 0.332448 Vib (V=0) 7 0.129358D+01 0.111794 0.257416 Vib (V=0) 8 0.125648D+01 0.099155 0.228312 Vib (V=0) 9 0.124028D+01 0.093520 0.215338 Vib (V=0) 10 0.116782D+01 0.067375 0.155136 Vib (V=0) 11 0.114432D+01 0.058549 0.134813 Vib (V=0) 12 0.112528D+01 0.051262 0.118036 Vib (V=0) 13 0.110241D+01 0.042341 0.097495 Vib (V=0) 14 0.107562D+01 0.031659 0.072898 Vib (V=0) 15 0.105873D+01 0.024787 0.057074 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772653D+06 5.887984 13.557585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000639 -0.000003662 0.000025713 2 6 -0.000004484 0.000012489 0.000011249 3 6 -0.000005887 0.000000083 -0.000008301 4 6 0.000000605 0.000000445 0.000004212 5 6 -0.000013577 -0.000005357 0.000039324 6 6 -0.000006938 -0.000004231 -0.000023888 7 1 -0.000000127 -0.000000114 0.000000476 8 1 0.000000240 -0.000001053 -0.000000292 9 1 -0.000010603 0.000012230 0.000023587 10 6 -0.000002571 -0.000002081 0.000006510 11 1 0.000002568 0.000004218 0.000000997 12 1 0.000002613 -0.000000092 -0.000001665 13 1 -0.000000010 0.000000083 0.000000305 14 8 0.000017504 0.000002789 -0.000023294 15 16 0.000011879 -0.000019264 -0.000041255 16 8 0.000003930 0.000000127 -0.000003901 17 6 0.000004530 0.000003588 -0.000009605 18 1 -0.000000072 -0.000000136 0.000000185 19 1 -0.000000239 -0.000000064 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041255 RMS 0.000011571 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052190 RMS 0.000007203 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 --- -0.03944 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01472 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02257 0.02423 0.02630 0.03171 0.04167 Eigenvalues --- 0.04363 0.04446 0.04896 0.05912 0.06549 Eigenvalues --- 0.06901 0.07357 0.08521 0.08583 0.09901 Eigenvalues --- 0.10373 0.10654 0.10714 0.10789 0.12764 Eigenvalues --- 0.14660 0.15049 0.16892 0.25872 0.26170 Eigenvalues --- 0.26762 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32382 0.34330 0.35819 0.38360 Eigenvalues --- 0.44617 0.50383 0.51266 0.58659 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R13 R6 R18 D41 D31 1 -0.73412 -0.45068 0.15640 -0.14914 0.14623 D42 D1 D11 R11 R2 1 -0.13787 0.12800 -0.11956 0.11715 -0.11710 Angle between quadratic step and forces= 77.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093286 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 0.00001 0.00000 0.00011 0.00011 2.62300 R2 2.66853 0.00001 0.00000 -0.00011 -0.00011 2.66843 R3 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R5 2.06300 0.00001 0.00000 0.00003 0.00003 2.06304 R6 4.35560 0.00005 0.00000 0.00032 0.00032 4.35592 R7 2.81186 0.00000 0.00000 -0.00002 -0.00002 2.81185 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.81287 0.00000 0.00000 0.00004 0.00004 2.81291 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.62383 -0.00001 0.00000 0.00011 0.00011 2.62393 R12 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R13 3.67420 0.00002 0.00000 -0.00115 -0.00115 3.67305 R14 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78056 -0.00001 0.00000 0.00017 0.00017 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R20 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 A1 2.09106 -0.00001 0.00000 -0.00005 -0.00005 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08275 0.00000 0.00000 0.00006 0.00006 2.08281 A4 2.09848 0.00000 0.00000 -0.00010 -0.00010 2.09838 A5 2.09275 0.00000 0.00000 -0.00007 -0.00007 2.09269 A6 1.62489 0.00000 0.00000 -0.00003 -0.00003 1.62485 A7 2.03316 0.00000 0.00000 -0.00006 -0.00006 2.03309 A8 1.58784 -0.00001 0.00000 0.00013 0.00013 1.58796 A9 1.82108 0.00001 0.00000 0.00053 0.00053 1.82161 A10 2.01071 0.00000 0.00000 0.00002 0.00002 2.01072 A11 2.11994 0.00000 0.00000 -0.00003 -0.00003 2.11991 A12 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A13 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01237 A14 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A15 2.10575 0.00000 0.00000 0.00002 0.00002 2.10576 A16 2.08760 0.00000 0.00000 0.00010 0.00010 2.08770 A17 2.04574 0.00000 0.00000 -0.00005 -0.00005 2.04569 A18 1.58672 0.00000 0.00000 0.00001 0.00001 1.58672 A19 2.11567 0.00000 0.00000 -0.00011 -0.00011 2.11557 A20 1.70004 0.00001 0.00000 0.00021 0.00021 1.70025 A21 1.66692 -0.00001 0.00000 -0.00002 -0.00002 1.66690 A22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A23 2.09720 0.00000 0.00000 0.00005 0.00005 2.09725 A24 2.11453 0.00000 0.00000 -0.00005 -0.00005 2.11449 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08082 0.00000 0.00000 -0.00005 -0.00005 2.08077 A29 1.68411 0.00000 0.00000 0.00005 0.00005 1.68416 A30 1.80398 0.00001 0.00000 0.00001 0.00001 1.80399 A31 2.24497 0.00000 0.00000 -0.00010 -0.00010 2.24486 A32 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A33 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A34 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 0.46888 0.00000 0.00000 0.00036 0.00036 0.46924 D2 -3.04690 -0.00001 0.00000 -0.00036 -0.00036 -3.04726 D3 -1.15325 0.00001 0.00000 0.00024 0.00024 -1.15301 D4 -2.80877 0.00000 0.00000 0.00038 0.00038 -2.80839 D5 -0.04137 -0.00001 0.00000 -0.00034 -0.00034 -0.04170 D6 1.85229 0.00001 0.00000 0.00026 0.00026 1.85255 D7 0.00395 0.00000 0.00000 0.00011 0.00011 0.00406 D8 2.98905 0.00000 0.00000 0.00015 0.00015 2.98920 D9 -3.00305 0.00000 0.00000 0.00009 0.00009 -3.00296 D10 -0.01795 0.00000 0.00000 0.00013 0.00013 -0.01782 D11 -0.41176 0.00000 0.00000 -0.00099 -0.00099 -0.41275 D12 2.72509 0.00000 0.00000 -0.00121 -0.00121 2.72388 D13 3.09170 0.00001 0.00000 -0.00030 -0.00030 3.09140 D14 -0.05463 0.00001 0.00000 -0.00052 -0.00052 -0.05515 D15 1.23161 0.00000 0.00000 -0.00096 -0.00096 1.23066 D16 -1.91472 -0.00001 0.00000 -0.00118 -0.00118 -1.91590 D17 1.07627 0.00000 0.00000 -0.00021 -0.00021 1.07605 D18 -1.23249 0.00000 0.00000 -0.00012 -0.00012 -1.23262 D19 -1.02422 0.00000 0.00000 -0.00012 -0.00012 -1.02434 D20 2.95021 0.00000 0.00000 -0.00003 -0.00003 2.95018 D21 -3.07846 0.00000 0.00000 -0.00017 -0.00017 -3.07863 D22 0.89597 0.00000 0.00000 -0.00008 -0.00008 0.89588 D23 -0.07419 0.00000 0.00000 0.00110 0.00110 -0.07309 D24 3.04908 0.00000 0.00000 0.00153 0.00153 3.05061 D25 3.07225 0.00000 0.00000 0.00132 0.00132 3.07357 D26 -0.08767 0.00000 0.00000 0.00176 0.00176 -0.08592 D27 -3.13592 0.00000 0.00000 0.00021 0.00021 -3.13571 D28 -0.00762 0.00000 0.00000 0.00022 0.00022 -0.00740 D29 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D30 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D31 0.53537 0.00000 0.00000 -0.00068 -0.00068 0.53469 D32 -2.88057 0.00000 0.00000 -0.00092 -0.00092 -2.88149 D33 -1.19339 -0.00001 0.00000 -0.00094 -0.00094 -1.19433 D34 -2.58857 0.00000 0.00000 -0.00110 -0.00110 -2.58967 D35 0.27868 0.00000 0.00000 -0.00134 -0.00134 0.27734 D36 1.96586 -0.00001 0.00000 -0.00136 -0.00136 1.96450 D37 3.13342 0.00000 0.00000 -0.00011 -0.00011 3.13331 D38 -0.01127 0.00000 0.00000 -0.00014 -0.00014 -0.01140 D39 -0.02743 0.00000 0.00000 0.00034 0.00034 -0.02709 D40 3.11107 0.00000 0.00000 0.00032 0.00032 3.11138 D41 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D42 2.78779 0.00000 0.00000 -0.00001 -0.00001 2.78777 D43 2.91526 0.00000 0.00000 0.00027 0.00027 2.91553 D44 -0.06821 0.00000 0.00000 0.00022 0.00022 -0.06798 D45 1.15133 0.00001 0.00000 0.00018 0.00018 1.15151 D46 -1.83215 0.00001 0.00000 0.00014 0.00014 -1.83201 D47 1.19698 0.00000 0.00000 -0.00015 -0.00015 1.19683 D48 -0.89787 0.00000 0.00000 -0.00027 -0.00027 -0.89814 D49 -3.03628 0.00000 0.00000 -0.00020 -0.00020 -3.03648 D50 -0.11435 0.00000 0.00000 0.00028 0.00028 -0.11408 D51 1.85559 0.00001 0.00000 0.00028 0.00028 1.85587 Item Value Threshold Converged? 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:49:53 2017.