Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5912. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\ XYLYLENE_opt_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -0.68489 2.67284 0.37634 C 0.71027 2.67284 0.37634 C 1.40781 3.88059 0.37634 C 0.71015 5.0891 0.37514 C -0.68467 5.08902 0.37466 C -1.38227 3.88082 0.37566 H -1.23465 1.72052 0.37679 H 1.26035 6.04124 0.37508 H -1.23479 6.0413 0.37371 H -2.48188 3.881 0.37548 C 2.94781 3.8807 0.37723 H 3.30411 4.74812 0.89253 H 3.30425 3.00095 0.87107 C 1.47982 1.3389 0.37818 H 2.05757 1.26168 1.27548 H 0.78527 0.52638 0.33015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,14) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(2,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(2,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(14,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,14,15) -117.2071 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 2.7929 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 62.7138 estimate D2E/DX2 ! ! D16 D(3,2,14,16) -177.2862 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D19 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D20 D(11,3,4,8) -0.0151 estimate D2E/DX2 ! ! D21 D(2,3,11,12) -149.2773 estimate D2E/DX2 ! ! D22 D(2,3,11,13) -29.2773 estimate D2E/DX2 ! ! D23 D(4,3,11,12) 30.7414 estimate D2E/DX2 ! ! D24 D(4,3,11,13) 150.7414 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684890 2.672841 0.376342 2 6 0 0.710270 2.672841 0.376342 3 6 0 1.407808 3.880592 0.376342 4 6 0 0.710154 5.089101 0.375143 5 6 0 -0.684671 5.089023 0.374664 6 6 0 -1.382272 3.880817 0.375660 7 1 0 -1.234649 1.720524 0.376792 8 1 0 1.260354 6.041244 0.375084 9 1 0 -1.234793 6.041304 0.373711 10 1 0 -2.481876 3.881000 0.375480 11 6 0 2.947808 3.880704 0.377230 12 1 0 3.304114 4.748121 0.892529 13 1 0 3.304254 3.000950 0.871072 14 6 0 1.479822 1.338905 0.378184 15 1 0 2.057569 1.261684 1.275483 16 1 0 0.785270 0.526384 0.330150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.828241 2.542737 1.540000 2.543093 3.828178 12 H 4.526079 3.361735 2.148263 2.666943 4.036682 13 H 4.033074 2.661046 2.148263 3.366849 4.529679 14 C 2.542709 1.540000 2.542708 3.828364 4.329946 15 H 3.212616 2.148263 2.844173 4.156352 4.793733 16 H 2.602072 2.148263 3.411802 4.563557 4.793785 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.330080 4.707369 2.741430 4.707691 5.429684 12 H 4.793911 5.480210 2.473231 4.747965 5.873408 13 H 4.794072 4.741882 3.696879 5.485806 5.873619 14 C 3.827912 2.741166 4.707459 5.429707 4.707155 15 H 4.416112 3.443382 4.928535 5.873466 5.317648 16 H 3.994061 2.346959 5.535467 5.873405 4.682920 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.935256 3.900686 2.516721 0.000000 15 H 2.908375 3.722334 2.177801 1.070000 0.000000 16 H 3.991271 4.948122 3.572304 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.641455 -1.398442 0.000267 2 6 0 0.552979 -0.678984 -0.046421 3 6 0 0.527396 0.715453 -0.057027 4 6 0 -0.693079 1.391055 -0.022135 5 6 0 -1.887203 0.671700 0.024062 6 6 0 -1.861405 -0.723152 0.035661 7 1 0 -0.621052 -2.497828 0.009071 8 1 0 -0.713003 2.490523 -0.030566 9 1 0 -2.849242 1.203863 0.051560 10 1 0 -2.802906 -1.290041 0.072280 11 6 0 1.845804 1.509705 -0.107673 12 1 0 1.721149 2.440837 0.404532 13 1 0 2.621446 0.943860 0.364659 14 6 0 1.899705 -1.424963 -0.084399 15 1 0 2.464753 -1.185806 0.792199 16 1 0 1.722409 -2.479646 -0.117730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2996134 2.2615111 1.3504756 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3572599374 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.225809209175 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0092 ********************************************************************** 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) Virtual (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 -- -1.10606 -0.98973 -0.97439 -0.86909 -0.84660 Alpha occ. eigenvalues -- -0.77550 -0.72302 -0.62196 -0.59041 -0.56501 Alpha occ. eigenvalues -- -0.52015 -0.51575 -0.50133 -0.49014 -0.47942 Alpha occ. eigenvalues -- -0.44212 -0.43855 -0.37977 -0.37411 -0.28449 Alpha virt. eigenvalues -- -0.07176 0.01793 0.01962 0.09142 0.13493 Alpha virt. eigenvalues -- 0.14401 0.16782 0.17166 0.17512 0.18021 Alpha virt. eigenvalues -- 0.18360 0.19915 0.20736 0.21510 0.21784 Alpha virt. eigenvalues -- 0.22125 0.22329 0.22595 0.23360 0.24380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194688 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.967386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161027 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118294 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.842876 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843700 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849215 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851658 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869611 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857609 0.000000 0.000000 0.000000 14 C 0.000000 4.305409 0.000000 0.000000 15 H 0.000000 0.000000 0.855347 0.000000 16 H 0.000000 0.000000 0.000000 0.873921 Mulliken charges: 1 1 C -0.194688 2 C 0.032614 3 C 0.002196 4 C -0.161027 5 C -0.149031 6 C -0.118294 7 H 0.157124 8 H 0.156300 9 H 0.150785 10 H 0.148342 11 C -0.262425 12 H 0.130389 13 H 0.142391 14 C -0.305409 15 H 0.144653 16 H 0.126079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037564 2 C 0.032614 3 C 0.002196 4 C -0.004727 5 C 0.001754 6 C 0.030049 11 C 0.010355 14 C -0.034677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3452 Y= -0.1512 Z= 1.6643 Tot= 2.1453 N-N= 1.863572599374D+02 E-N=-3.226425486454D+02 KE=-2.464514448957D+01 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 -0.054855409 0.015306092 -0.010365395 2 6 0.076706664 -0.121288043 -0.011476096 3 6 0.150222306 0.001814618 -0.008063312 4 6 -0.042108495 0.040366640 -0.003724204 5 6 0.038854641 0.034810405 0.000149237 6 6 -0.010258212 -0.050414852 0.000273654 7 1 0.002221527 0.004499352 -0.000429287 8 1 -0.002503852 -0.004185241 -0.000391023 9 1 0.002674913 -0.004500110 0.000310076 10 1 0.005022319 -0.000073804 0.001072259 11 6 -0.136939463 0.001844935 0.061452120 12 1 0.014878622 0.010519793 -0.021801519 13 1 0.016085403 -0.010643472 -0.023046008 14 6 -0.095804628 0.095537029 0.050247108 15 1 0.027921222 -0.002480096 -0.017179346 16 1 0.007882443 -0.011113246 -0.017028265 ------------------------------------------------------------------- Cartesian Forces: Max 0.150222306 RMS 0.046149696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105965722 RMS 0.022711351 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01540 0.01591 0.02152 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.05087 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24488 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33718 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42210 0.42394 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.11072252D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03571972 RMS(Int)= 0.00408897 Iteration 2 RMS(Cart)= 0.00331908 RMS(Int)= 0.00252933 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00252930 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00252930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03858 0.00000 0.04038 0.04039 2.67686 R2 2.63584 -0.02145 0.00000 -0.02280 -0.02281 2.61304 R3 2.07796 -0.00501 0.00000 -0.00659 -0.00659 2.07137 R4 2.63562 0.04228 0.00000 0.04495 0.04497 2.68059 R5 2.91018 -0.10094 0.00000 -0.15026 -0.15026 2.75992 R6 2.63697 0.03947 0.00000 0.04133 0.04134 2.67831 R7 2.91018 -0.10597 0.00000 -0.15773 -0.15773 2.75244 R8 2.63584 -0.02224 0.00000 -0.02361 -0.02362 2.61222 R9 2.07809 -0.00488 0.00000 -0.00642 -0.00642 2.07168 R10 2.63643 0.03895 0.00000 0.03826 0.03824 2.67467 R11 2.07825 -0.00523 0.00000 -0.00689 -0.00689 2.07136 R12 2.07795 -0.00502 0.00000 -0.00661 -0.00661 2.07134 R13 2.02201 0.00298 0.00000 0.00364 0.00364 2.02565 R14 2.02201 0.00347 0.00000 0.00424 0.00424 2.02625 R15 2.02201 0.00085 0.00000 0.00104 0.00104 2.02304 R16 2.02201 0.00409 0.00000 0.00499 0.00499 2.02699 A1 2.09437 0.00013 0.00000 0.00000 -0.00001 2.09436 A2 2.09435 0.00027 0.00000 0.00074 0.00074 2.09508 A3 2.09447 -0.00040 0.00000 -0.00073 -0.00073 2.09374 A4 2.09455 -0.00699 0.00000 -0.00758 -0.00756 2.08699 A5 2.09406 0.00150 0.00000 0.00053 0.00051 2.09457 A6 2.09458 0.00549 0.00000 0.00705 0.00703 2.10161 A7 2.09429 -0.00738 0.00000 -0.00822 -0.00821 2.08609 A8 2.09462 0.00734 0.00000 0.01007 0.01004 2.10466 A9 2.09427 0.00004 0.00000 -0.00186 -0.00189 2.09238 A10 2.09429 0.00048 0.00000 0.00061 0.00061 2.09490 A11 2.09407 -0.00016 0.00000 -0.00014 -0.00014 2.09393 A12 2.09483 -0.00032 0.00000 -0.00047 -0.00047 2.09436 A13 2.09448 0.00669 0.00000 0.00726 0.00723 2.10171 A14 2.09459 -0.00341 0.00000 -0.00378 -0.00376 2.09083 A15 2.09411 -0.00328 0.00000 -0.00348 -0.00347 2.09065 A16 2.09440 0.00707 0.00000 0.00794 0.00790 2.10230 A17 2.09453 -0.00361 0.00000 -0.00413 -0.00412 2.09042 A18 2.09426 -0.00346 0.00000 -0.00380 -0.00379 2.09047 A19 1.91063 0.03151 0.00000 0.08622 0.07933 1.98996 A20 1.91063 0.03374 0.00000 0.09108 0.08420 1.99484 A21 1.91063 0.00351 0.00000 0.04297 0.03248 1.94311 A22 1.91063 0.03510 0.00000 0.09284 0.08681 1.99744 A23 1.91063 0.02735 0.00000 0.07597 0.06987 1.98051 A24 1.91063 0.00245 0.00000 0.03824 0.02888 1.93951 D1 0.00056 -0.00175 0.00000 -0.00786 -0.00782 -0.00726 D2 3.14078 -0.00022 0.00000 -0.00074 -0.00074 3.14003 D3 -3.14112 -0.00073 0.00000 -0.00332 -0.00328 3.13878 D4 -0.00091 0.00080 0.00000 0.00379 0.00379 0.00288 D5 0.00026 0.00151 0.00000 0.00683 0.00685 0.00710 D6 3.14140 0.00137 0.00000 0.00614 0.00615 -3.13563 D7 -3.14124 0.00049 0.00000 0.00229 0.00231 -3.13893 D8 -0.00010 0.00035 0.00000 0.00160 0.00161 0.00152 D9 -0.00099 0.00049 0.00000 0.00209 0.00209 0.00109 D10 3.14093 0.00290 0.00000 0.01329 0.01329 -3.12896 D11 -3.14120 -0.00104 0.00000 -0.00502 -0.00501 3.13697 D12 0.00072 0.00137 0.00000 0.00618 0.00619 0.00691 D13 -2.04565 -0.02672 0.00000 -0.10638 -0.10965 -2.15530 D14 0.04875 0.01452 0.00000 0.04383 0.04707 0.09582 D15 1.09456 -0.02519 0.00000 -0.09928 -0.10252 0.99204 D16 -3.09423 0.01605 0.00000 0.05093 0.05420 -3.04003 D17 0.00060 0.00102 0.00000 0.00472 0.00467 0.00527 D18 -3.14153 0.00077 0.00000 0.00360 0.00356 -3.13797 D19 -3.14132 -0.00139 0.00000 -0.00648 -0.00645 3.13541 D20 -0.00026 -0.00164 0.00000 -0.00760 -0.00757 -0.00783 D21 -2.60538 -0.02277 0.00000 -0.08325 -0.08688 -2.69226 D22 -0.51099 0.02149 0.00000 0.07795 0.08154 -0.42945 D23 0.53654 -0.02036 0.00000 -0.07204 -0.07563 0.46091 D24 2.63093 0.02390 0.00000 0.08916 0.09279 2.72372 D25 0.00023 -0.00127 0.00000 -0.00575 -0.00576 -0.00553 D26 -3.14158 -0.00080 0.00000 -0.00361 -0.00361 3.13799 D27 -3.14083 -0.00102 0.00000 -0.00463 -0.00464 3.13771 D28 0.00054 -0.00055 0.00000 -0.00249 -0.00249 -0.00195 D29 -0.00066 -0.00001 0.00000 -0.00003 -0.00003 -0.00069 D30 3.14138 0.00013 0.00000 0.00065 0.00067 -3.14113 D31 3.14116 -0.00047 0.00000 -0.00217 -0.00218 3.13898 D32 0.00001 -0.00033 0.00000 -0.00149 -0.00148 -0.00147 Item Value Threshold Converged? Maximum Force 0.105966 0.000450 NO RMS Force 0.022711 0.000300 NO Maximum Displacement 0.118549 0.001800 NO RMS Displacement 0.035513 0.001200 NO Predicted change in Energy=-5.423112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701372 2.663183 0.378483 2 6 0 0.714819 2.647475 0.405402 3 6 0 1.428622 3.873291 0.410399 4 6 0 0.714561 5.097397 0.389727 5 6 0 -0.667632 5.091756 0.371210 6 6 0 -1.379268 3.868307 0.365970 7 1 0 -1.260551 1.720441 0.371778 8 1 0 1.258832 6.049032 0.389992 9 1 0 -1.216060 6.040722 0.358680 10 1 0 -2.475242 3.876150 0.350807 11 6 0 2.885074 3.882820 0.422069 12 1 0 3.312146 4.767845 0.850282 13 1 0 3.328769 2.997429 0.833071 14 6 0 1.431058 1.374764 0.420597 15 1 0 2.101421 1.253508 1.246419 16 1 0 0.789096 0.521912 0.315323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416534 0.000000 3 C 2.449950 1.418508 0.000000 4 C 2.816095 2.449972 1.417302 0.000000 5 C 2.428818 2.808353 2.424968 1.382328 0.000000 6 C 1.382759 2.424290 2.808245 2.428033 1.415373 7 H 1.096124 2.182340 3.444982 3.912188 3.423056 8 H 3.912352 3.444818 2.182451 1.096284 2.151277 9 H 3.416587 3.904433 3.419762 2.148982 1.096115 10 H 2.149108 3.418934 3.904320 3.415816 2.178433 11 C 3.788405 2.497271 1.456531 2.487443 3.753110 12 H 4.556372 3.382306 2.131053 2.658602 4.021574 13 H 4.069448 2.671723 2.134560 3.382382 4.535498 14 C 2.491798 1.460487 2.498549 3.791084 4.268836 15 H 3.255172 2.138486 2.831052 4.175259 4.813085 16 H 2.609699 2.128768 3.413177 4.576697 4.796734 6 7 8 9 10 6 C 0.000000 7 H 2.151152 0.000000 8 H 3.422821 5.008424 0.000000 9 H 2.178550 4.320530 2.475104 0.000000 10 H 1.096107 2.474468 4.320447 2.504192 0.000000 11 C 4.264736 4.675961 2.708905 4.634637 5.360794 12 H 4.801363 5.515903 2.463616 4.729327 5.876943 13 H 4.810636 4.785953 3.713925 5.490187 5.889930 14 C 3.757482 2.714154 4.677539 5.364907 4.639071 15 H 4.441572 3.505122 4.943731 5.891620 5.350347 16 H 3.987822 2.375018 5.547547 5.871950 4.680606 11 12 13 14 15 11 C 0.000000 12 H 1.071926 0.000000 13 H 1.072243 1.770578 0.000000 14 C 2.899053 3.903347 2.530708 0.000000 15 H 2.864777 3.738094 2.172211 1.070548 0.000000 16 H 3.962351 4.967888 3.584158 1.072639 1.767589 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.641712 -1.412933 -0.001286 2 6 0 0.577636 -0.692805 -0.035570 3 6 0 0.553120 0.725460 -0.044937 4 6 0 -0.691645 1.402666 -0.018501 5 6 0 -1.870522 0.681970 0.022428 6 6 0 -1.845391 -0.733151 0.031491 7 1 0 -0.631708 -2.509001 0.003498 8 1 0 -0.719271 2.498553 -0.028958 9 1 0 -2.830963 1.209659 0.046193 10 1 0 -2.786549 -1.294078 0.063628 11 6 0 1.793136 1.487858 -0.095851 12 1 0 1.718574 2.470735 0.325361 13 1 0 2.648605 0.964660 0.283809 14 6 0 1.849185 -1.410522 -0.068220 15 1 0 2.520864 -1.158168 0.726285 16 1 0 1.737608 -2.473630 -0.157140 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2934773 2.3173307 1.3671006 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8400124873 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 -0.000756 -0.000430 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.167140657997 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0068 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 -0.043066424 0.019530052 -0.011848415 2 6 0.057107416 -0.094620673 -0.010119493 3 6 0.114289920 0.004909601 -0.004959000 4 6 -0.039253819 0.028217193 -0.003673834 5 6 0.032142886 0.024823179 0.000140264 6 6 -0.005334889 -0.039956524 0.000204752 7 1 0.002880848 0.002626168 -0.000188889 8 1 -0.000679669 -0.003806726 -0.000135044 9 1 0.000547344 -0.003794876 0.000268175 10 1 0.003434285 0.001370788 0.001121654 11 6 -0.100654842 0.001616772 0.055219013 12 1 0.011918749 0.007364499 -0.019891870 13 1 0.012670207 -0.006893066 -0.020403466 14 6 -0.077124594 0.068520115 0.045060958 15 1 0.024725147 -0.001519142 -0.018594285 16 1 0.006397434 -0.008387359 -0.012200521 ------------------------------------------------------------------- Cartesian Forces: Max 0.114289920 RMS 0.035876441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075928590 RMS 0.017323946 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.87D-02 DEPred=-5.42D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1248D+00 Trust test= 1.08D+00 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.01535 0.01587 0.02152 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02158 0.03479 0.03914 0.14157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16223 0.19938 0.22000 0.23358 0.24482 Eigenvalues --- 0.24999 0.25474 0.28533 0.33697 0.33714 Eigenvalues --- 0.33722 0.33726 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.41206 0.42289 0.45046 0.46448 Eigenvalues --- 0.46476 0.46582 RFO step: Lambda=-1.16690019D-02 EMin= 2.29043603D-03 Quartic linear search produced a step of 1.65980. Iteration 1 RMS(Cart)= 0.08622840 RMS(Int)= 0.05000162 Iteration 2 RMS(Cart)= 0.05389486 RMS(Int)= 0.01220908 Iteration 3 RMS(Cart)= 0.00852922 RMS(Int)= 0.00937324 Iteration 4 RMS(Cart)= 0.00028910 RMS(Int)= 0.00936934 Iteration 5 RMS(Cart)= 0.00000808 RMS(Int)= 0.00936934 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00936934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67686 0.02973 0.06704 0.02933 0.09659 2.77345 R2 2.61304 -0.01980 -0.03786 -0.03501 -0.07313 2.53991 R3 2.07137 -0.00373 -0.01094 -0.00309 -0.01403 2.05735 R4 2.68059 0.03565 0.07464 0.05016 0.12529 2.80588 R5 2.75992 -0.07349 -0.24940 -0.04561 -0.29500 2.46492 R6 2.67831 0.03038 0.06861 0.02981 0.09866 2.77697 R7 2.75244 -0.07593 -0.26181 -0.03700 -0.29881 2.45364 R8 2.61222 -0.02008 -0.03920 -0.03372 -0.07316 2.53906 R9 2.07168 -0.00364 -0.01065 -0.00310 -0.01376 2.05792 R10 2.67467 0.02528 0.06347 0.00009 0.06307 2.73774 R11 2.07136 -0.00356 -0.01144 -0.00069 -0.01213 2.05923 R12 2.07134 -0.00344 -0.01097 -0.00083 -0.01180 2.05954 R13 2.02565 0.00288 0.00604 0.00641 0.01245 2.03810 R14 2.02625 0.00311 0.00703 0.00579 0.01283 2.03907 R15 2.02304 0.00131 0.00172 0.00522 0.00693 2.02998 R16 2.02699 0.00404 0.00828 0.00939 0.01767 2.04467 A1 2.09436 0.00291 -0.00002 0.03116 0.03108 2.12544 A2 2.09508 -0.00263 0.00122 -0.03759 -0.03635 2.05874 A3 2.09374 -0.00028 -0.00122 0.00644 0.00524 2.09898 A4 2.08699 -0.00782 -0.01255 -0.02679 -0.03860 2.04838 A5 2.09457 0.00047 0.00085 -0.00748 -0.00704 2.08754 A6 2.10161 0.00734 0.01168 0.03427 0.04554 2.14715 A7 2.08609 -0.00830 -0.01362 -0.02874 -0.04162 2.04447 A8 2.10466 0.00844 0.01666 0.03251 0.04875 2.15341 A9 2.09238 -0.00016 -0.00314 -0.00364 -0.00720 2.08518 A10 2.09490 0.00315 0.00101 0.03130 0.03230 2.12720 A11 2.09393 -0.00292 -0.00023 -0.03730 -0.03753 2.05640 A12 2.09436 -0.00023 -0.00079 0.00600 0.00523 2.09958 A13 2.10171 0.00491 0.01200 -0.00312 0.00813 2.10984 A14 2.09083 -0.00098 -0.00625 0.02512 0.01923 2.11006 A15 2.09065 -0.00393 -0.00576 -0.02198 -0.02738 2.06327 A16 2.10230 0.00514 0.01312 -0.00367 0.00869 2.11099 A17 2.09042 -0.00113 -0.00684 0.02499 0.01852 2.10894 A18 2.09047 -0.00401 -0.00628 -0.02131 -0.02722 2.06325 A19 1.98996 0.02228 0.13166 0.00550 0.10820 2.09816 A20 1.99484 0.02355 0.13976 -0.00022 0.11063 2.10547 A21 1.94311 -0.00198 0.05391 -0.04844 -0.02926 1.91385 A22 1.99744 0.02685 0.14408 0.03671 0.15215 2.14959 A23 1.98051 0.01784 0.11598 -0.01425 0.07237 2.05287 A24 1.93951 -0.00217 0.04793 -0.03575 -0.02256 1.91695 D1 -0.00726 -0.00142 -0.01298 0.01360 0.00073 -0.00653 D2 3.14003 -0.00003 -0.00124 0.01244 0.01100 -3.13216 D3 3.13878 -0.00052 -0.00545 0.01056 0.00517 -3.13924 D4 0.00288 0.00087 0.00629 0.00941 0.01544 0.01832 D5 0.00710 0.00134 0.01136 -0.00714 0.00411 0.01121 D6 -3.13563 0.00125 0.01020 -0.00210 0.00808 -3.12755 D7 -3.13893 0.00043 0.00384 -0.00422 -0.00053 -3.13946 D8 0.00152 0.00035 0.00268 0.00082 0.00344 0.00496 D9 0.00109 0.00037 0.00346 -0.00486 -0.00144 -0.00034 D10 -3.12896 0.00250 0.02206 -0.01785 0.00425 -3.12471 D11 3.13697 -0.00105 -0.00832 -0.00384 -0.01228 3.12469 D12 0.00691 0.00108 0.01028 -0.01683 -0.00658 0.00033 D13 -2.15530 -0.02691 -0.18199 -0.30471 -0.49509 -2.65039 D14 0.09582 0.01155 0.07813 -0.33541 -0.24920 -0.15338 D15 0.99204 -0.02546 -0.17017 -0.30568 -0.48392 0.50812 D16 -3.04003 0.01300 0.08996 -0.33638 -0.23804 3.00512 D17 0.00527 0.00079 0.00776 -0.01045 -0.00283 0.00244 D18 -3.13797 0.00056 0.00590 -0.01051 -0.00473 3.14048 D19 3.13541 -0.00126 -0.01071 0.00269 -0.00790 3.12751 D20 -0.00783 -0.00149 -0.01256 0.00263 -0.00980 -0.01763 D21 -2.69226 -0.02136 -0.14420 -0.03743 -0.19002 -2.88228 D22 -0.42945 0.01948 0.13534 -0.10276 0.04073 -0.38872 D23 0.46091 -0.01917 -0.12553 -0.05030 -0.18399 0.27692 D24 2.72372 0.02167 0.15401 -0.11563 0.04676 2.77048 D25 -0.00553 -0.00099 -0.00956 0.01695 0.00745 0.00192 D26 3.13799 -0.00069 -0.00599 0.00448 -0.00161 3.13638 D27 3.13771 -0.00075 -0.00771 0.01705 0.00943 -3.13604 D28 -0.00195 -0.00046 -0.00414 0.00458 0.00037 -0.00158 D29 -0.00069 -0.00011 -0.00005 -0.00822 -0.00829 -0.00897 D30 -3.14113 -0.00003 0.00111 -0.01329 -0.01218 3.12987 D31 3.13898 -0.00040 -0.00362 0.00430 0.00059 3.13957 D32 -0.00147 -0.00032 -0.00246 -0.00077 -0.00331 -0.00478 Item Value Threshold Converged? Maximum Force 0.075929 0.000450 NO RMS Force 0.017324 0.000300 NO Maximum Displacement 0.617412 0.001800 NO RMS Displacement 0.119630 0.001200 NO Predicted change in Energy=-7.889174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726430 2.659100 0.362898 2 6 0 0.736816 2.571205 0.434797 3 6 0 1.496398 3.846622 0.466436 4 6 0 0.717513 5.091960 0.422554 5 6 0 -0.624604 5.087662 0.359360 6 6 0 -1.363921 3.842010 0.334116 7 1 0 -1.293128 1.729765 0.341463 8 1 0 1.263379 6.033980 0.446246 9 1 0 -1.186508 6.020924 0.332383 10 1 0 -2.452009 3.889341 0.293765 11 6 0 2.792714 3.905158 0.511221 12 1 0 3.285679 4.828495 0.771285 13 1 0 3.368414 3.070127 0.879457 14 6 0 1.312126 1.400653 0.449827 15 1 0 2.260728 1.218119 0.919699 16 1 0 0.677105 0.530911 0.554704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467645 0.000000 3 C 2.522279 1.484808 0.000000 4 C 2.829724 2.520859 1.469508 0.000000 5 C 2.430698 2.862116 2.459735 1.343611 0.000000 6 C 1.344061 2.457270 2.863382 2.429519 1.448749 7 H 1.088701 2.199410 3.504020 3.918368 3.423845 8 H 3.918686 3.502601 2.199828 1.089005 2.113657 9 H 3.393296 3.950977 3.455943 2.120471 1.089697 10 H 2.120352 3.453400 3.952412 3.392455 2.186249 11 C 3.736179 2.451936 1.298409 2.392241 3.619315 12 H 4.579309 3.421298 2.063621 2.605092 3.940452 13 H 4.147713 2.715135 2.068327 3.365093 4.503904 14 C 2.397281 1.304378 2.452957 3.738992 4.165711 15 H 3.362970 2.094822 2.774649 4.199442 4.859268 16 H 2.556538 2.044687 3.416574 4.563142 4.743057 6 7 8 9 10 6 C 0.000000 7 H 2.113444 0.000000 8 H 3.423450 5.007292 0.000000 9 H 2.186125 4.292492 2.452566 0.000000 10 H 1.089864 2.451335 4.292649 2.479240 0.000000 11 C 4.160885 4.631982 2.622016 4.510282 5.249252 12 H 4.773159 5.545480 2.376667 4.649191 5.833618 13 H 4.825785 4.880163 3.661048 5.454705 5.906901 14 C 3.624203 2.628195 4.633585 5.253938 4.515156 15 H 4.512847 3.636761 4.940788 5.940985 5.453174 16 H 3.895873 2.316148 5.535274 5.801958 4.597662 11 12 13 14 15 11 C 0.000000 12 H 1.078517 0.000000 13 H 1.079031 1.763634 0.000000 14 C 2.910061 3.968418 2.683290 0.000000 15 H 2.769484 3.755977 2.158361 1.074217 0.000000 16 H 3.982868 5.031977 3.714328 1.081990 1.764466 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.665324 -1.416554 -0.004352 2 6 0 0.635755 -0.737790 -0.025675 3 6 0 0.630963 0.747010 -0.027284 4 6 0 -0.678751 1.413136 -0.007801 5 6 0 -1.828260 0.717820 0.013532 6 6 0 -1.821070 -0.730894 0.020589 7 1 0 -0.673048 -2.505222 -0.000732 8 1 0 -0.695238 2.502017 -0.007713 9 1 0 -2.790769 1.228360 0.032658 10 1 0 -2.778505 -1.250793 0.049326 11 6 0 1.712283 1.464856 -0.063485 12 1 0 1.674307 2.515851 0.175607 13 1 0 2.656460 1.053334 0.258207 14 6 0 1.731134 -1.445142 -0.060285 15 1 0 2.664545 -1.103191 0.346847 16 1 0 1.641861 -2.515003 0.074369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2431899 2.4272340 1.3907115 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8800770712 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001095 -0.001108 0.004378 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.114953529378 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0046 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 -0.006514572 0.001777804 -0.005094986 2 6 -0.020709554 0.049138153 -0.012388807 3 6 -0.062833200 0.001222172 -0.012465597 4 6 -0.003839733 0.005041351 -0.003379429 5 6 -0.002163381 0.007075006 0.000439784 6 6 -0.007337830 -0.001801519 -0.000359224 7 1 0.001493937 -0.002142690 -0.000177623 8 1 0.002547132 -0.000393501 -0.000206174 9 1 -0.001761064 -0.000614379 -0.000013044 10 1 -0.000272709 0.001870973 0.000171560 11 6 0.055889603 0.003575751 0.048542618 12 1 0.009930040 0.005436651 -0.014286422 13 1 0.010660473 -0.006587112 -0.016209682 14 6 0.008083040 -0.049724485 0.044498037 15 1 0.013566399 -0.002557815 -0.017061574 16 1 0.003261420 -0.011316360 -0.012009435 ------------------------------------------------------------------- Cartesian Forces: Max 0.062833200 RMS 0.019835338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077088604 RMS 0.013920801 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.22D-02 DEPred=-7.89D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 8.4853D-01 2.9529D+00 Trust test= 6.62D-01 RLast= 9.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00295 0.01514 0.01558 0.01593 Eigenvalues --- 0.01929 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02165 0.14242 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16188 0.22000 0.22325 0.24448 0.24992 Eigenvalues --- 0.25036 0.28464 0.33400 0.33712 0.33721 Eigenvalues --- 0.33726 0.34323 0.37229 0.37230 0.37231 Eigenvalues --- 0.37914 0.42338 0.44711 0.46112 0.46450 Eigenvalues --- 0.46477 0.52741 RFO step: Lambda=-5.58961505D-02 EMin= 2.36806115D-03 Quartic linear search produced a step of -0.08909. Iteration 1 RMS(Cart)= 0.08465884 RMS(Int)= 0.02203756 Iteration 2 RMS(Cart)= 0.01804004 RMS(Int)= 0.00926120 Iteration 3 RMS(Cart)= 0.00075894 RMS(Int)= 0.00922976 Iteration 4 RMS(Cart)= 0.00000666 RMS(Int)= 0.00922975 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00922975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77345 0.01008 -0.00861 0.02439 0.01578 2.78923 R2 2.53991 0.00672 0.00652 0.00201 0.00854 2.54845 R3 2.05735 0.00105 0.00125 0.00036 0.00161 2.05895 R4 2.80588 0.01107 -0.01116 0.02891 0.01773 2.82361 R5 2.46492 0.06824 0.02628 0.11102 0.13731 2.60222 R6 2.77697 0.00957 -0.00879 0.02389 0.01509 2.79206 R7 2.45364 0.07709 0.02662 0.12954 0.15617 2.60980 R8 2.53906 0.00697 0.00652 0.00237 0.00889 2.54795 R9 2.05792 0.00093 0.00123 0.00016 0.00138 2.05931 R10 2.73774 0.00597 -0.00562 0.01457 0.00896 2.74670 R11 2.05923 0.00038 0.00108 -0.00074 0.00034 2.05957 R12 2.05954 0.00035 0.00105 -0.00076 0.00029 2.05983 R13 2.03810 0.00575 -0.00111 0.01133 0.01022 2.04832 R14 2.03907 0.00525 -0.00114 0.01052 0.00938 2.04845 R15 2.02998 0.00495 -0.00062 0.00933 0.00871 2.03869 R16 2.04467 0.00602 -0.00157 0.01236 0.01078 2.05545 A1 2.12544 0.00242 -0.00277 0.00938 0.00662 2.13205 A2 2.05874 -0.00366 0.00324 -0.01519 -0.01195 2.04679 A3 2.09898 0.00124 -0.00047 0.00577 0.00530 2.10427 A4 2.04838 -0.00206 0.00344 -0.00834 -0.00497 2.04341 A5 2.08754 0.00348 0.00063 0.00714 0.00773 2.09527 A6 2.14715 -0.00144 -0.00406 0.00093 -0.00316 2.14399 A7 2.04447 -0.00166 0.00371 -0.00773 -0.00412 2.04035 A8 2.15341 -0.00180 -0.00434 0.00058 -0.00382 2.14959 A9 2.08518 0.00343 0.00064 0.00682 0.00740 2.09258 A10 2.12720 0.00226 -0.00288 0.00911 0.00624 2.13344 A11 2.05640 -0.00359 0.00334 -0.01520 -0.01186 2.04454 A12 2.09958 0.00133 -0.00047 0.00608 0.00561 2.10519 A13 2.10984 -0.00044 -0.00072 -0.00119 -0.00188 2.10796 A14 2.11006 0.00210 -0.00171 0.00943 0.00770 2.11776 A15 2.06327 -0.00166 0.00244 -0.00822 -0.00580 2.05747 A16 2.11099 -0.00053 -0.00077 -0.00132 -0.00206 2.10893 A17 2.10894 0.00218 -0.00165 0.00956 0.00789 2.11683 A18 2.06325 -0.00165 0.00243 -0.00824 -0.00583 2.05742 A19 2.09816 0.01172 -0.00964 0.11293 0.07046 2.16862 A20 2.10547 0.01260 -0.00986 0.11681 0.07414 2.17960 A21 1.91385 -0.00511 0.00261 0.04027 0.00966 1.92351 A22 2.14959 0.00857 -0.01356 0.10488 0.06072 2.21031 A23 2.05287 0.01543 -0.00645 0.11931 0.08222 2.13510 A24 1.91695 -0.00541 0.00201 0.03697 0.00793 1.92488 D1 -0.00653 -0.00065 -0.00006 -0.01076 -0.01084 -0.01737 D2 -3.13216 0.00060 -0.00098 0.00749 0.00655 -3.12561 D3 -3.13924 -0.00052 -0.00046 -0.00646 -0.00694 3.13700 D4 0.01832 0.00074 -0.00138 0.01179 0.01044 0.02876 D5 0.01121 0.00062 -0.00037 0.01062 0.01029 0.02150 D6 -3.12755 0.00037 -0.00072 0.00799 0.00728 -3.12027 D7 -3.13946 0.00046 0.00005 0.00612 0.00618 -3.13328 D8 0.00496 0.00021 -0.00031 0.00349 0.00318 0.00813 D9 -0.00034 0.00002 0.00013 0.00101 0.00113 0.00079 D10 -3.12471 0.00143 -0.00038 0.02354 0.02305 -3.10166 D11 3.12469 -0.00123 0.00109 -0.01786 -0.01667 3.10802 D12 0.00033 0.00018 0.00059 0.00467 0.00525 0.00557 D13 -2.65039 -0.01927 0.04411 -0.34952 -0.30753 -2.95792 D14 -0.15338 0.01175 0.02220 0.12381 0.14811 -0.00527 D15 0.50812 -0.01795 0.04311 -0.33011 -0.28910 0.21902 D16 3.00512 0.01308 0.02121 0.14322 0.16654 -3.11152 D17 0.00244 0.00067 0.00025 0.00916 0.00943 0.01187 D18 3.14048 0.00057 0.00042 0.00734 0.00779 -3.13491 D19 3.12751 -0.00074 0.00070 -0.01250 -0.01185 3.11566 D20 -0.01763 -0.00083 0.00087 -0.01432 -0.01349 -0.03112 D21 -2.88228 -0.01554 0.01693 -0.24655 -0.23176 -3.11405 D22 -0.38872 0.01626 -0.00363 0.23968 0.23817 -0.15055 D23 0.27692 -0.01405 0.01639 -0.22338 -0.20910 0.06781 D24 2.77048 0.01775 -0.00417 0.26285 0.26083 3.03131 D25 0.00192 -0.00075 -0.00066 -0.01006 -0.01075 -0.00883 D26 3.13638 -0.00032 0.00014 -0.00537 -0.00521 3.13116 D27 -3.13604 -0.00064 -0.00084 -0.00815 -0.00902 3.13812 D28 -0.00158 -0.00021 -0.00003 -0.00347 -0.00349 -0.00507 D29 -0.00897 0.00010 0.00074 0.00002 0.00076 -0.00821 D30 3.12987 0.00035 0.00109 0.00261 0.00368 3.13355 D31 3.13957 -0.00033 -0.00005 -0.00461 -0.00464 3.13492 D32 -0.00478 -0.00009 0.00029 -0.00203 -0.00172 -0.00650 Item Value Threshold Converged? Maximum Force 0.077089 0.000450 NO RMS Force 0.013921 0.000300 NO Maximum Displacement 0.235822 0.001800 NO RMS Displacement 0.088755 0.001200 NO Predicted change in Energy=-4.482654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772447 2.680205 0.379057 2 6 0 0.693976 2.582590 0.515563 3 6 0 1.460485 3.864652 0.552685 4 6 0 0.678720 5.114183 0.450208 5 6 0 -0.665239 5.114899 0.341893 6 6 0 -1.409525 3.866826 0.310289 7 1 0 -1.334109 1.747121 0.347228 8 1 0 1.234414 6.051373 0.470416 9 1 0 -1.228179 6.045868 0.276858 10 1 0 -2.495098 3.922618 0.229318 11 6 0 2.838245 3.919114 0.630818 12 1 0 3.410470 4.838182 0.683438 13 1 0 3.483478 3.065755 0.805454 14 6 0 1.301432 1.347685 0.562856 15 1 0 2.330382 1.145584 0.816404 16 1 0 0.737266 0.419376 0.507724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475994 0.000000 3 C 2.533584 1.494188 0.000000 4 C 2.834642 2.532482 1.477493 0.000000 5 C 2.437336 2.879273 2.475127 1.348318 0.000000 6 C 1.348579 2.473078 2.880229 2.436441 1.453494 7 H 1.089552 2.199881 3.512251 3.924181 3.433561 8 H 3.924361 3.510921 2.199915 1.089738 2.121835 9 H 3.397915 3.968118 3.473140 2.129402 1.089879 10 H 2.129210 3.470995 3.969202 3.397314 2.186913 11 C 3.825621 2.529322 1.381048 2.474744 3.713191 12 H 4.716599 3.534857 2.183414 2.755546 4.099346 13 H 4.294573 2.845840 2.189664 3.491264 4.650348 14 C 2.471916 1.377036 2.522008 3.819289 4.255410 15 H 3.489109 2.198480 2.866984 4.314147 4.995434 16 H 2.721606 2.163661 3.520653 4.695524 4.903310 6 7 8 9 10 6 C 0.000000 7 H 2.121368 0.000000 8 H 3.433409 5.013888 0.000000 9 H 2.186830 4.300628 2.470194 0.000000 10 H 1.090017 2.468721 4.301044 2.472961 0.000000 11 C 4.260167 4.712379 2.672926 4.602627 5.348436 12 H 4.931037 5.672630 2.500487 4.810497 5.993348 13 H 4.982808 5.015766 3.752926 5.600018 6.067084 14 C 3.709333 2.674345 4.705073 5.343562 4.599475 15 H 4.652764 3.743056 5.038613 6.080070 5.598378 16 H 4.066030 2.465616 5.654020 5.964368 4.774766 11 12 13 14 15 11 C 0.000000 12 H 1.083926 0.000000 13 H 1.083995 1.778121 0.000000 14 C 2.996441 4.079969 2.787819 0.000000 15 H 2.825745 3.849616 2.239822 1.078827 0.000000 16 H 4.083801 5.167469 3.825394 1.087695 1.777830 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.704455 -1.415438 -0.004243 2 6 0 0.612506 -0.749096 0.008407 3 6 0 0.618812 0.745078 0.009197 4 6 0 -0.695889 1.419190 -0.001736 5 6 0 -1.856272 0.732559 0.001517 6 6 0 -1.860409 -0.720924 0.005108 7 1 0 -0.712691 -2.504947 -0.009300 8 1 0 -0.695810 2.508912 -0.007677 9 1 0 -2.818151 1.245024 0.003032 10 1 0 -2.825299 -1.227895 0.015403 11 6 0 1.777556 1.495667 -0.025752 12 1 0 1.803686 2.578998 -0.001152 13 1 0 2.779358 1.094510 0.076773 14 6 0 1.765931 -1.500748 -0.020916 15 1 0 2.771017 -1.144338 0.142315 16 1 0 1.751208 -2.587984 -0.048882 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1600552 2.3179211 1.3374363 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.7005012263 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000103 -0.000245 0.003389 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.932063486079E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0038 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 0.004603617 0.000183478 -0.000298864 2 6 0.022165298 -0.026885023 -0.002480420 3 6 0.037259786 -0.001827099 -0.001064719 4 6 0.003167421 -0.004553597 0.000326202 5 6 0.001940475 0.001755568 0.000447986 6 6 -0.000784092 -0.002736117 -0.000137072 7 1 0.001741235 -0.001065616 0.000117620 8 1 0.001654308 -0.001068408 0.000151281 9 1 -0.000567218 -0.000830679 -0.000160159 10 1 0.000495638 0.000934141 -0.000155249 11 6 -0.038832633 -0.001651458 0.010830159 12 1 -0.005423087 -0.001122694 -0.004061883 13 1 -0.005648738 -0.000093717 -0.005766977 14 6 -0.022364499 0.027738320 0.011359973 15 1 0.000045478 0.006390612 -0.006669540 16 1 0.000547011 0.004832290 -0.002438337 ------------------------------------------------------------------- Cartesian Forces: Max 0.038832633 RMS 0.011128542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049842092 RMS 0.008417852 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.17D-02 DEPred=-4.48D-02 R= 4.85D-01 Trust test= 4.85D-01 RLast= 7.20D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00301 0.00330 0.01383 0.01515 Eigenvalues --- 0.01694 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.02176 0.14524 0.15952 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16329 0.21999 0.22340 0.24436 0.24919 Eigenvalues --- 0.24986 0.28464 0.33373 0.33712 0.33721 Eigenvalues --- 0.33725 0.34318 0.37229 0.37230 0.37231 Eigenvalues --- 0.37890 0.42343 0.44490 0.46326 0.46450 Eigenvalues --- 0.46466 0.62183 RFO step: Lambda=-1.50722940D-02 EMin= 2.36954208D-03 Quartic linear search produced a step of -0.15223. Iteration 1 RMS(Cart)= 0.05952988 RMS(Int)= 0.01189171 Iteration 2 RMS(Cart)= 0.01187899 RMS(Int)= 0.00289991 Iteration 3 RMS(Cart)= 0.00034658 RMS(Int)= 0.00287940 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00287940 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00287940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78923 -0.00694 -0.00240 -0.01743 -0.01983 2.76940 R2 2.54845 -0.00061 -0.00130 -0.00097 -0.00228 2.54616 R3 2.05895 0.00001 -0.00024 0.00115 0.00090 2.05986 R4 2.82361 -0.01301 -0.00270 -0.02622 -0.02890 2.79470 R5 2.60222 -0.04447 -0.02090 -0.08712 -0.10802 2.49420 R6 2.79206 -0.00802 -0.00230 -0.01936 -0.02164 2.77041 R7 2.60980 -0.04984 -0.02377 -0.09873 -0.12250 2.48730 R8 2.54795 -0.00051 -0.00135 -0.00054 -0.00190 2.54605 R9 2.05931 -0.00007 -0.00021 0.00093 0.00072 2.06002 R10 2.74670 0.00166 -0.00136 -0.00490 -0.00628 2.74042 R11 2.05957 -0.00041 -0.00005 0.00068 0.00063 2.06020 R12 2.05983 -0.00043 -0.00004 0.00054 0.00049 2.06033 R13 2.04832 -0.00401 -0.00156 -0.00869 -0.01025 2.03808 R14 2.04845 -0.00422 -0.00143 -0.00928 -0.01071 2.03775 R15 2.03869 -0.00272 -0.00133 -0.00554 -0.00687 2.03182 R16 2.05545 -0.00428 -0.00164 -0.00918 -0.01082 2.04462 A1 2.13205 -0.00132 -0.00101 0.00026 -0.00076 2.13129 A2 2.04679 -0.00144 0.00182 -0.01273 -0.01091 2.03587 A3 2.10427 0.00276 -0.00081 0.01254 0.01174 2.11601 A4 2.04341 0.00244 0.00076 0.00287 0.00364 2.04706 A5 2.09527 0.00000 -0.00118 0.00024 -0.00094 2.09433 A6 2.14399 -0.00243 0.00048 -0.00295 -0.00248 2.14151 A7 2.04035 0.00337 0.00063 0.00547 0.00610 2.04646 A8 2.14959 -0.00343 0.00058 -0.00689 -0.00633 2.14326 A9 2.09258 0.00007 -0.00113 0.00177 0.00062 2.09320 A10 2.13344 -0.00154 -0.00095 -0.00090 -0.00185 2.13160 A11 2.04454 -0.00126 0.00180 -0.01161 -0.00980 2.03474 A12 2.10519 0.00280 -0.00085 0.01251 0.01166 2.11685 A13 2.10796 -0.00143 0.00029 -0.00353 -0.00327 2.10469 A14 2.11776 0.00167 -0.00117 0.00920 0.00804 2.12580 A15 2.05747 -0.00024 0.00088 -0.00567 -0.00477 2.05269 A16 2.10893 -0.00152 0.00031 -0.00399 -0.00370 2.10523 A17 2.11683 0.00175 -0.00120 0.00955 0.00837 2.12520 A18 2.05742 -0.00023 0.00089 -0.00557 -0.00467 2.05275 A19 2.16862 -0.00246 -0.01073 0.00205 -0.01737 2.15125 A20 2.17960 -0.00284 -0.01129 -0.00211 -0.02209 2.15751 A21 1.92351 0.00611 -0.00147 0.05205 0.04179 1.96530 A22 2.21031 -0.00551 -0.00924 -0.01080 -0.03103 2.17928 A23 2.13510 0.00088 -0.01252 0.01725 -0.00626 2.12884 A24 1.92488 0.00553 -0.00121 0.05179 0.03946 1.96434 D1 -0.01737 0.00012 0.00165 0.00870 0.01037 -0.00699 D2 -3.12561 -0.00007 -0.00100 0.00334 0.00233 -3.12328 D3 3.13700 -0.00003 0.00106 0.00147 0.00260 3.13960 D4 0.02876 -0.00023 -0.00159 -0.00390 -0.00545 0.02332 D5 0.02150 -0.00023 -0.00157 -0.00930 -0.01086 0.01064 D6 -3.12027 -0.00019 -0.00111 -0.00876 -0.00988 -3.13015 D7 -3.13328 -0.00011 -0.00094 -0.00202 -0.00290 -3.13618 D8 0.00813 -0.00006 -0.00048 -0.00148 -0.00192 0.00621 D9 0.00079 0.00003 -0.00017 -0.00148 -0.00164 -0.00085 D10 -3.10166 -0.00024 -0.00351 -0.01212 -0.01562 -3.11727 D11 3.10802 0.00029 0.00254 0.00412 0.00667 3.11469 D12 0.00557 0.00001 -0.00080 -0.00652 -0.00730 -0.00173 D13 -2.95792 -0.00520 0.04682 -0.30307 -0.25555 3.06972 D14 -0.00527 0.00195 -0.02255 0.12541 0.10216 0.09688 D15 0.21902 -0.00550 0.04401 -0.30887 -0.26416 -0.04514 D16 -3.11152 0.00164 -0.02535 0.11960 0.09354 -3.01798 D17 0.01187 -0.00013 -0.00144 -0.00530 -0.00677 0.00510 D18 -3.13491 -0.00003 -0.00119 -0.00280 -0.00404 -3.13895 D19 3.11566 0.00005 0.00180 0.00477 0.00662 3.12228 D20 -0.03112 0.00015 0.00205 0.00727 0.00934 -0.02178 D21 -3.11405 -0.00259 0.03528 -0.15606 -0.12028 3.04886 D22 -0.15055 0.00428 -0.03626 0.25015 0.21337 0.06282 D23 0.06781 -0.00294 0.03183 -0.16708 -0.13472 -0.06691 D24 3.03131 0.00393 -0.03971 0.23913 0.19893 -3.05295 D25 -0.00883 0.00010 0.00164 0.00535 0.00698 -0.00185 D26 3.13116 0.00017 0.00079 0.00610 0.00690 3.13806 D27 3.13812 0.00001 0.00137 0.00284 0.00419 -3.14087 D28 -0.00507 0.00008 0.00053 0.00359 0.00411 -0.00096 D29 -0.00821 0.00011 -0.00012 0.00213 0.00202 -0.00620 D30 3.13355 0.00007 -0.00056 0.00161 0.00108 3.13463 D31 3.13492 0.00003 0.00071 0.00140 0.00209 3.13701 D32 -0.00650 -0.00001 0.00026 0.00087 0.00115 -0.00535 Item Value Threshold Converged? Maximum Force 0.049842 0.000450 NO RMS Force 0.008418 0.000300 NO Maximum Displacement 0.231978 0.001800 NO RMS Displacement 0.065779 0.001200 NO Predicted change in Energy=-1.291266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749902 2.674343 0.401922 2 6 0 0.703971 2.583593 0.562280 3 6 0 1.462678 3.852535 0.597961 4 6 0 0.697274 5.096218 0.468809 5 6 0 -0.642726 5.101694 0.328723 6 6 0 -1.386609 3.857231 0.298040 7 1 0 -1.298487 1.732805 0.375043 8 1 0 1.267644 6.024873 0.493977 9 1 0 -1.206894 6.029996 0.236360 10 1 0 -2.469735 3.918458 0.189433 11 6 0 2.773308 3.896698 0.710847 12 1 0 3.341301 4.811785 0.654541 13 1 0 3.400768 3.019924 0.729711 14 6 0 1.286859 1.401904 0.639221 15 1 0 2.348820 1.242802 0.693646 16 1 0 0.736003 0.481174 0.499693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465502 0.000000 3 C 2.514374 1.478892 0.000000 4 C 2.822104 2.514372 1.466039 0.000000 5 C 2.430818 2.865131 2.462846 1.347313 0.000000 6 C 1.347372 2.462215 2.865032 2.430395 1.450170 7 H 1.090029 2.183744 3.488120 3.912084 3.432430 8 H 3.912162 3.487807 2.183553 1.090117 2.128164 9 H 3.390673 3.954153 3.463915 2.133502 1.090212 10 H 2.133260 3.463133 3.954126 3.390445 2.181149 11 C 3.742003 2.455294 1.316224 2.409844 3.642433 12 H 4.622815 3.453819 2.110116 2.665761 4.007827 13 H 4.177910 2.736994 2.113479 3.418764 4.565567 14 C 2.413256 1.319873 2.457276 3.744944 4.184274 15 H 3.425856 2.126148 2.757736 4.198448 4.896280 16 H 2.650937 2.103594 3.450186 4.615310 4.824866 6 7 8 9 10 6 C 0.000000 7 H 2.127646 0.000000 8 H 3.432510 5.002101 0.000000 9 H 2.181058 4.300404 2.487917 0.000000 10 H 1.090278 2.486634 4.300899 2.460805 0.000000 11 C 4.180535 4.623279 2.615949 4.540717 5.268951 12 H 4.836466 5.575471 2.407783 4.727049 5.897669 13 H 4.879181 4.885230 3.692629 5.525802 5.963395 14 C 3.645883 2.619790 4.625289 5.272602 4.543936 15 H 4.576589 3.693841 4.906833 5.980756 5.534603 16 H 3.992982 2.391918 5.569136 5.885034 4.710408 11 12 13 14 15 11 C 0.000000 12 H 1.078505 0.000000 13 H 1.078329 1.794422 0.000000 14 C 2.904936 3.980986 2.663605 0.000000 15 H 2.687684 3.704617 2.065444 1.075191 0.000000 16 H 3.982587 5.056258 3.687700 1.081968 1.794121 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.676436 -1.411977 0.003579 2 6 0 0.624626 -0.737733 0.021728 3 6 0 0.621941 0.741156 0.021142 4 6 0 -0.682424 1.410120 0.001337 5 6 0 -1.840633 0.721879 -0.009956 6 6 0 -1.837425 -0.728280 -0.005111 7 1 0 -0.662243 -2.501912 0.002240 8 1 0 -0.671593 2.500179 -0.001476 9 1 0 -2.807755 1.224976 -0.021403 10 1 0 -2.802377 -1.235787 -0.008011 11 6 0 1.726967 1.456160 0.009597 12 1 0 1.734882 2.531356 -0.074447 13 1 0 2.714421 1.027980 -0.056656 14 6 0 1.736534 -1.448760 0.008784 15 1 0 2.728558 -1.037370 -0.043012 16 1 0 1.727212 -2.524811 -0.103830 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2629433 2.3920756 1.3804885 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4795590215 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000030 -0.000046 -0.002730 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.908394220054E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0037 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 -0.008533868 0.001347591 0.000333554 2 6 -0.012080709 0.021136797 -0.000334572 3 6 -0.029769052 0.002375606 -0.000739619 4 6 -0.005384832 0.006954825 0.000621601 5 6 0.002023260 0.005853767 0.000243437 6 6 -0.004244611 -0.004544514 -0.000334861 7 1 -0.000184334 -0.000326872 0.000131080 8 1 0.000115872 0.000304494 0.000052292 9 1 0.000133948 -0.000481800 -0.000142154 10 1 0.000509940 0.000139771 -0.000228681 11 6 0.037906993 0.001080694 -0.007332379 12 1 0.002228640 0.001683309 0.004069715 13 1 0.002489605 -0.001411228 0.004364209 14 6 0.011333082 -0.030860433 -0.009924774 15 1 0.002863395 -0.000519240 0.004210387 16 1 0.000592670 -0.002732766 0.005010764 ------------------------------------------------------------------- Cartesian Forces: Max 0.037906993 RMS 0.009679965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042583955 RMS 0.007218877 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.37D-03 DEPred=-1.29D-02 R= 1.83D-01 Trust test= 1.83D-01 RLast= 5.55D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00295 0.00316 0.01515 0.01526 Eigenvalues --- 0.02151 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.03060 0.14548 0.15605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16257 0.21999 0.22329 0.24445 0.24915 Eigenvalues --- 0.24996 0.28461 0.33333 0.33711 0.33721 Eigenvalues --- 0.33724 0.34241 0.37218 0.37230 0.37231 Eigenvalues --- 0.37827 0.42310 0.44419 0.46292 0.46450 Eigenvalues --- 0.46464 0.69126 RFO step: Lambda=-2.11395847D-03 EMin= 2.36784421D-03 Quartic linear search produced a step of -0.41681. Iteration 1 RMS(Cart)= 0.06434162 RMS(Int)= 0.02363612 Iteration 2 RMS(Cart)= 0.02533796 RMS(Int)= 0.00169185 Iteration 3 RMS(Cart)= 0.00156078 RMS(Int)= 0.00063586 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00063585 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76940 0.00925 0.00826 0.00211 0.01039 2.77979 R2 2.54616 0.00112 0.00095 0.00379 0.00473 2.55089 R3 2.05986 0.00037 -0.00038 0.00091 0.00053 2.06039 R4 2.79470 0.01278 0.01205 -0.00144 0.01065 2.80535 R5 2.49420 0.03703 0.04503 0.00593 0.05096 2.54516 R6 2.77041 0.00941 0.00902 0.00115 0.01019 2.78061 R7 2.48730 0.04258 0.05106 0.00763 0.05869 2.54599 R8 2.54605 0.00109 0.00079 0.00371 0.00448 2.55053 R9 2.06002 0.00032 -0.00030 0.00071 0.00041 2.06043 R10 2.74042 0.00629 0.00262 0.00970 0.01228 2.75271 R11 2.06020 -0.00047 -0.00026 -0.00129 -0.00156 2.05864 R12 2.06033 -0.00048 -0.00021 -0.00133 -0.00154 2.05879 R13 2.03808 0.00239 0.00427 -0.00183 0.00244 2.04052 R14 2.03775 0.00267 0.00446 -0.00160 0.00286 2.04061 R15 2.03182 0.00312 0.00286 0.00099 0.00386 2.03568 R16 2.04462 0.00138 0.00451 -0.00397 0.00054 2.04517 A1 2.13129 0.00088 0.00032 -0.00301 -0.00265 2.12864 A2 2.03587 -0.00046 0.00455 -0.00294 0.00159 2.03747 A3 2.11601 -0.00042 -0.00489 0.00598 0.00107 2.11708 A4 2.04706 -0.00184 -0.00152 0.00230 0.00069 2.04775 A5 2.09433 0.00070 0.00039 0.00278 0.00292 2.09725 A6 2.14151 0.00116 0.00103 -0.00416 -0.00338 2.13813 A7 2.04646 -0.00198 -0.00254 0.00380 0.00121 2.04767 A8 2.14326 0.00104 0.00264 -0.00617 -0.00371 2.13954 A9 2.09320 0.00096 -0.00026 0.00320 0.00275 2.09595 A10 2.13160 0.00089 0.00077 -0.00362 -0.00282 2.12878 A11 2.03474 -0.00039 0.00409 -0.00219 0.00188 2.03662 A12 2.11685 -0.00050 -0.00486 0.00581 0.00094 2.11779 A13 2.10469 0.00106 0.00136 0.00047 0.00181 2.10650 A14 2.12580 -0.00038 -0.00335 0.00119 -0.00215 2.12365 A15 2.05269 -0.00068 0.00199 -0.00166 0.00034 2.05304 A16 2.10523 0.00100 0.00154 0.00025 0.00176 2.10699 A17 2.12520 -0.00032 -0.00349 0.00154 -0.00194 2.12327 A18 2.05275 -0.00068 0.00194 -0.00180 0.00016 2.05291 A19 2.15125 0.00135 0.00724 -0.00528 0.00450 2.15575 A20 2.15751 0.00139 0.00921 -0.00584 0.00590 2.16341 A21 1.96530 -0.00187 -0.01742 0.01360 -0.00129 1.96401 A22 2.17928 -0.00116 0.01294 -0.02413 -0.00941 2.16987 A23 2.12884 0.00384 0.00261 0.01672 0.02111 2.14995 A24 1.96434 -0.00166 -0.01645 0.01339 -0.00127 1.96307 D1 -0.00699 0.00046 -0.00432 0.01795 0.01364 0.00664 D2 -3.12328 -0.00051 -0.00097 -0.02156 -0.02258 3.13733 D3 3.13960 0.00033 -0.00108 0.01064 0.00955 -3.13404 D4 0.02332 -0.00064 0.00227 -0.02887 -0.02666 -0.00335 D5 0.01064 -0.00049 0.00453 -0.02084 -0.01634 -0.00570 D6 -3.13015 -0.00034 0.00412 -0.01477 -0.01066 -3.14081 D7 -3.13618 -0.00034 0.00121 -0.01323 -0.01207 3.13493 D8 0.00621 -0.00020 0.00080 -0.00716 -0.00639 -0.00017 D9 -0.00085 -0.00003 0.00068 0.00002 0.00070 -0.00015 D10 -3.11727 -0.00091 0.00651 -0.03844 -0.03187 3.13404 D11 3.11469 0.00096 -0.00278 0.04079 0.03793 -3.13056 D12 -0.00173 0.00007 0.00304 0.00233 0.00536 0.00363 D13 3.06972 0.00397 0.10651 -0.22639 -0.11987 2.94986 D14 0.09688 -0.00385 -0.04258 -0.27435 -0.31696 -0.22007 D15 -0.04514 0.00299 0.11011 -0.26822 -0.15809 -0.20323 D16 -3.01798 -0.00483 -0.03899 -0.31618 -0.35518 2.91003 D17 0.00510 -0.00038 0.00282 -0.01550 -0.01269 -0.00759 D18 -3.13895 -0.00027 0.00168 -0.01049 -0.00879 3.13544 D19 3.12228 0.00048 -0.00276 0.02166 0.01893 3.14121 D20 -0.02178 0.00060 -0.00389 0.02668 0.02283 0.00105 D21 3.04886 0.00397 0.05013 0.13049 0.18062 -3.05370 D22 0.06282 -0.00323 -0.08894 0.10834 0.01939 0.08221 D23 -0.06691 0.00310 0.05615 0.09104 0.14720 0.08029 D24 -3.05295 -0.00410 -0.08291 0.06888 -0.01403 -3.06698 D25 -0.00185 0.00036 -0.00291 0.01373 0.01085 0.00900 D26 3.13806 0.00028 -0.00287 0.01220 0.00934 -3.13578 D27 -3.14087 0.00024 -0.00175 0.00849 0.00678 -3.13409 D28 -0.00096 0.00016 -0.00171 0.00696 0.00526 0.00431 D29 -0.00620 0.00007 -0.00084 0.00476 0.00393 -0.00227 D30 3.13463 -0.00007 -0.00045 -0.00106 -0.00154 3.13309 D31 3.13701 0.00014 -0.00087 0.00622 0.00538 -3.14079 D32 -0.00535 0.00001 -0.00048 0.00040 -0.00008 -0.00543 Item Value Threshold Converged? Maximum Force 0.042584 0.000450 NO RMS Force 0.007219 0.000300 NO Maximum Displacement 0.517611 0.001800 NO RMS Displacement 0.083259 0.001200 NO Predicted change in Energy=-4.547664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764252 2.675258 0.372057 2 6 0 0.697545 2.583395 0.508285 3 6 0 1.458998 3.856895 0.555231 4 6 0 0.689652 5.107668 0.461478 5 6 0 -0.653491 5.112257 0.328855 6 6 0 -1.400527 3.862524 0.284267 7 1 0 -1.314576 1.734389 0.345891 8 1 0 1.258592 6.036867 0.502983 9 1 0 -1.217816 6.041115 0.254513 10 1 0 -2.483600 3.924734 0.184207 11 6 0 2.799282 3.896521 0.686490 12 1 0 3.360331 4.811984 0.801009 13 1 0 3.430707 3.020560 0.694157 14 6 0 1.294541 1.379426 0.597878 15 1 0 2.358023 1.222150 0.529308 16 1 0 0.750861 0.460290 0.773601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471003 0.000000 3 C 2.524414 1.484526 0.000000 4 C 2.835217 2.524719 1.471433 0.000000 5 C 2.439898 2.872740 2.467750 1.349682 0.000000 6 C 1.349872 2.467441 2.872340 2.439392 1.456669 7 H 1.090310 2.189936 3.498796 3.925469 3.441994 8 H 3.925488 3.498752 2.189787 1.090333 2.131028 9 H 3.398313 3.960913 3.467936 2.133680 1.089388 10 H 2.133691 3.467550 3.960599 3.397903 2.186421 11 C 3.780097 2.484624 1.347279 2.442958 3.677983 12 H 4.664953 3.484641 2.141884 2.708364 4.052636 13 H 4.221453 2.774136 2.146251 3.453048 4.603185 14 C 2.443114 1.346838 2.483288 3.779456 4.219151 15 H 3.447441 2.147234 2.784026 4.229103 4.923650 16 H 2.713464 2.140283 3.476503 4.658249 4.879631 6 7 8 9 10 6 C 0.000000 7 H 2.130762 0.000000 8 H 3.441877 5.015694 0.000000 9 H 2.186441 4.308782 2.488845 0.000000 10 H 1.089463 2.488046 4.308912 2.467026 0.000000 11 C 4.219163 4.659899 2.643573 4.574162 5.306782 12 H 4.882035 5.615468 2.450809 4.771671 5.942995 13 H 4.921152 4.928817 3.721927 5.561097 6.004716 14 C 3.677978 2.645182 4.658546 5.306711 4.574284 15 H 4.599817 3.712683 4.938718 6.007042 5.555571 16 H 4.055011 2.464202 5.606178 5.940601 4.776138 11 12 13 14 15 11 C 0.000000 12 H 1.079797 0.000000 13 H 1.079845 1.795988 0.000000 14 C 2.933917 4.011385 2.695514 0.000000 15 H 2.715083 3.737024 2.100501 1.077233 0.000000 16 H 4.001413 5.074182 3.707137 1.082255 1.795293 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.688717 -1.418175 -0.004067 2 6 0 0.617730 -0.742128 -0.006384 3 6 0 0.616893 0.742391 -0.001817 4 6 0 -0.690754 1.417028 0.004458 5 6 0 -1.850810 0.727201 -0.002624 6 6 0 -1.849677 -0.729464 -0.005651 7 1 0 -0.676879 -2.508413 -0.000100 8 1 0 -0.679316 2.507261 0.013768 9 1 0 -2.816354 1.231673 -0.003313 10 1 0 -2.814561 -1.235353 -0.003195 11 6 0 1.751659 1.468625 0.005166 12 1 0 1.770089 2.545115 0.087580 13 1 0 2.741162 1.042072 -0.065562 14 6 0 1.753939 -1.465287 0.000270 15 1 0 2.735591 -1.055805 -0.170358 16 1 0 1.778691 -2.527700 0.205071 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2221300 2.3519990 1.3602002 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6239450235 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000017 0.000536 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.892188539036E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0036 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 -0.002648768 0.003196709 0.003770371 2 6 0.002216765 -0.004373387 -0.000886002 3 6 0.006261484 0.000816249 -0.003289218 4 6 -0.003704399 0.000456533 0.001136636 5 6 0.002892776 0.000799099 0.000504776 6 6 0.000622759 -0.003049097 0.000412813 7 1 0.000568684 0.000078178 -0.000315094 8 1 0.000121818 -0.000481057 -0.000289794 9 1 -0.000163408 -0.000605718 -0.000129131 10 1 0.000522188 0.000428027 -0.000517497 11 6 -0.003184364 0.000394880 -0.000023177 12 1 -0.000487284 0.000168758 -0.001635442 13 1 -0.000788160 -0.000300655 0.001414696 14 6 -0.003305166 0.000636574 0.001666293 15 1 0.001288869 0.001283305 0.003493052 16 1 -0.000213795 0.000551604 -0.005313282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261484 RMS 0.002127923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004534574 RMS 0.001325562 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.62D-03 DEPred=-4.55D-03 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.78D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00251 0.00612 0.01514 0.01531 Eigenvalues --- 0.02149 0.02151 0.02153 0.02155 0.02155 Eigenvalues --- 0.02155 0.02160 0.03489 0.14541 0.15545 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16268 0.22000 0.22358 0.24449 0.24912 Eigenvalues --- 0.25005 0.28462 0.33286 0.33710 0.33720 Eigenvalues --- 0.33723 0.34288 0.37176 0.37230 0.37230 Eigenvalues --- 0.37766 0.42346 0.44425 0.45817 0.46448 Eigenvalues --- 0.46462 0.54414 RFO step: Lambda=-5.05505184D-03 EMin= 2.38089712D-03 Quartic linear search produced a step of -0.37947. Iteration 1 RMS(Cart)= 0.06927971 RMS(Int)= 0.03903575 Iteration 2 RMS(Cart)= 0.04601274 RMS(Int)= 0.00348334 Iteration 3 RMS(Cart)= 0.00362937 RMS(Int)= 0.00034868 Iteration 4 RMS(Cart)= 0.00001927 RMS(Int)= 0.00034827 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77979 0.00061 -0.00394 0.01846 0.01451 2.79430 R2 2.55089 -0.00283 -0.00179 -0.00595 -0.00775 2.54314 R3 2.06039 -0.00035 -0.00020 -0.00081 -0.00101 2.05938 R4 2.80535 0.00142 -0.00404 0.02467 0.02063 2.82598 R5 2.54516 -0.00321 -0.01934 0.04358 0.02425 2.56940 R6 2.78061 0.00051 -0.00387 0.01835 0.01449 2.79509 R7 2.54599 -0.00445 -0.02227 0.05097 0.02870 2.57469 R8 2.55053 -0.00270 -0.00170 -0.00579 -0.00749 2.54304 R9 2.06043 -0.00036 -0.00015 -0.00095 -0.00110 2.05933 R10 2.75271 0.00006 -0.00466 0.01286 0.00820 2.76090 R11 2.05864 -0.00042 0.00059 -0.00268 -0.00209 2.05656 R12 2.05879 -0.00045 0.00058 -0.00273 -0.00214 2.05664 R13 2.04052 -0.00028 -0.00093 0.00373 0.00280 2.04333 R14 2.04061 -0.00021 -0.00109 0.00427 0.00318 2.04379 R15 2.03568 0.00086 -0.00146 0.00700 0.00554 2.04121 R16 2.04517 -0.00122 -0.00021 0.00049 0.00029 2.04545 A1 2.12864 0.00050 0.00101 0.00438 0.00534 2.13398 A2 2.03747 -0.00068 -0.00060 -0.00668 -0.00730 2.03017 A3 2.11708 0.00018 -0.00041 0.00231 0.00189 2.11897 A4 2.04775 -0.00072 -0.00026 -0.00576 -0.00597 2.04177 A5 2.09725 -0.00035 -0.00111 0.00000 -0.00103 2.09621 A6 2.13813 0.00108 0.00128 0.00554 0.00690 2.14503 A7 2.04767 -0.00073 -0.00046 -0.00581 -0.00626 2.04140 A8 2.13954 0.00080 0.00141 0.00438 0.00582 2.14536 A9 2.09595 -0.00007 -0.00104 0.00124 0.00022 2.09617 A10 2.12878 0.00046 0.00107 0.00422 0.00527 2.13405 A11 2.03662 -0.00057 -0.00071 -0.00595 -0.00667 2.02995 A12 2.11779 0.00011 -0.00036 0.00172 0.00136 2.11914 A13 2.10650 0.00028 -0.00069 0.00155 0.00086 2.10735 A14 2.12365 0.00034 0.00082 0.00363 0.00445 2.12810 A15 2.05304 -0.00062 -0.00013 -0.00518 -0.00531 2.04773 A16 2.10699 0.00022 -0.00067 0.00124 0.00056 2.10755 A17 2.12327 0.00037 0.00073 0.00392 0.00466 2.12793 A18 2.05291 -0.00059 -0.00006 -0.00515 -0.00521 2.04770 A19 2.15575 -0.00034 -0.00171 0.00444 0.00326 2.15901 A20 2.16341 -0.00049 -0.00224 0.00447 0.00275 2.16616 A21 1.96401 0.00084 0.00049 -0.00950 -0.00849 1.95553 A22 2.16987 -0.00113 0.00357 -0.00881 -0.00361 2.16625 A23 2.14995 0.00025 -0.00801 0.01715 0.01076 2.16071 A24 1.96307 0.00091 0.00048 -0.00902 -0.00692 1.95615 D1 0.00664 0.00012 -0.00517 0.01501 0.00980 0.01644 D2 3.13733 0.00032 0.00857 -0.00696 0.00163 3.13896 D3 -3.13404 -0.00030 -0.00362 0.00038 -0.00325 -3.13729 D4 -0.00335 -0.00010 0.01012 -0.02159 -0.01142 -0.01477 D5 -0.00570 -0.00018 0.00620 -0.01823 -0.01202 -0.01772 D6 -3.14081 -0.00046 0.00404 -0.02070 -0.01667 3.12571 D7 3.13493 0.00027 0.00458 -0.00294 0.00168 3.13661 D8 -0.00017 -0.00002 0.00242 -0.00541 -0.00297 -0.00314 D9 -0.00015 0.00001 -0.00027 0.00118 0.00092 0.00076 D10 3.13404 -0.00004 0.01209 -0.02778 -0.01572 3.11833 D11 -3.13056 -0.00018 -0.01439 0.02375 0.00939 -3.12118 D12 0.00363 -0.00024 -0.00203 -0.00522 -0.00725 -0.00361 D13 2.94986 0.00303 0.04549 0.29814 0.34364 -2.98969 D14 -0.22007 0.00434 0.12028 0.26600 0.38631 0.16623 D15 -0.20323 0.00323 0.05999 0.27493 0.33489 0.13166 D16 2.91003 0.00453 0.13478 0.24278 0.37755 -2.99560 D17 -0.00759 -0.00010 0.00481 -0.01463 -0.00977 -0.01736 D18 3.13544 0.00015 0.00334 -0.00463 -0.00127 3.13417 D19 3.14121 -0.00005 -0.00718 0.01356 0.00634 -3.13564 D20 0.00105 0.00020 -0.00866 0.02356 0.01484 0.01589 D21 -3.05370 -0.00132 -0.06854 -0.03043 -0.09892 3.13056 D22 0.08221 -0.00124 -0.00736 -0.16775 -0.17509 -0.09288 D23 0.08029 -0.00138 -0.05586 -0.06020 -0.11608 -0.03578 D24 -3.06698 -0.00130 0.00532 -0.19752 -0.19225 3.02396 D25 0.00900 0.00006 -0.00412 0.01245 0.00833 0.01733 D26 -3.13578 0.00026 -0.00354 0.01517 0.01163 -3.12415 D27 -3.13409 -0.00020 -0.00257 0.00199 -0.00061 -3.13470 D28 0.00431 0.00000 -0.00200 0.00470 0.00270 0.00700 D29 -0.00227 0.00008 -0.00149 0.00431 0.00282 0.00055 D30 3.13309 0.00036 0.00058 0.00671 0.00730 3.14039 D31 -3.14079 -0.00012 -0.00204 0.00169 -0.00035 -3.14115 D32 -0.00543 0.00016 0.00003 0.00409 0.00412 -0.00131 Item Value Threshold Converged? Maximum Force 0.004535 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.614369 0.001800 NO RMS Displacement 0.107363 0.001200 NO Predicted change in Energy=-4.194822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775754 2.680012 0.399986 2 6 0 0.695584 2.577512 0.505604 3 6 0 1.464942 3.859593 0.532274 4 6 0 0.683230 5.112645 0.451542 5 6 0 -0.657706 5.116962 0.338271 6 6 0 -1.408970 3.864198 0.311398 7 1 0 -1.325856 1.739379 0.385646 8 1 0 1.253978 6.040570 0.479085 9 1 0 -1.226037 6.042019 0.263246 10 1 0 -2.491234 3.932572 0.219254 11 6 0 2.821201 3.906886 0.653277 12 1 0 3.390912 4.825843 0.664077 13 1 0 3.445672 3.040152 0.822132 14 6 0 1.289504 1.357758 0.595926 15 1 0 2.337687 1.208643 0.810000 16 1 0 0.767118 0.421286 0.448491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478681 0.000000 3 C 2.535672 1.495445 0.000000 4 C 2.837075 2.535740 1.479098 0.000000 5 C 2.440588 2.882395 2.474722 1.345718 0.000000 6 C 1.345773 2.474353 2.882391 2.440402 1.461006 7 H 1.089775 2.191592 3.507900 3.926792 3.443361 8 H 3.926756 3.507888 2.191802 1.089750 2.127772 9 H 3.394781 3.969152 3.475158 2.131781 1.088282 10 H 2.131769 3.474765 3.969211 3.394665 2.186040 11 C 3.808867 2.511433 1.362467 2.462818 3.696797 12 H 4.694193 3.513532 2.158790 2.731112 4.072126 13 H 4.257740 2.806637 2.163052 3.473278 4.624389 14 C 2.460089 1.359669 2.508787 3.806257 4.241418 15 H 3.467932 2.159389 2.804702 4.255227 4.946702 16 H 2.735809 2.158168 3.509407 4.692110 4.908324 6 7 8 9 10 6 C 0.000000 7 H 2.127740 0.000000 8 H 3.443255 5.016425 0.000000 9 H 2.186021 4.305538 2.489389 0.000000 10 H 1.088329 2.489154 4.305552 2.460168 0.000000 11 C 4.244179 4.686982 2.653137 4.592499 5.330197 12 H 4.907955 5.643730 2.465010 4.791239 5.966192 13 H 4.950501 4.964878 3.731450 5.581078 6.033799 14 C 3.693908 2.651407 4.684404 5.327375 4.589720 15 H 4.619309 3.726030 4.963008 6.029974 5.575594 16 H 4.075266 2.474239 5.640418 5.966541 4.795679 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.081529 1.793509 0.000000 14 C 2.974465 4.055636 2.744209 0.000000 15 H 2.745699 3.770241 2.140608 1.080162 0.000000 16 H 4.051000 5.131364 3.764667 1.082406 1.793685 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.699779 -1.417961 0.010727 2 6 0 0.618652 -0.748773 -0.009774 3 6 0 0.620586 0.746661 -0.015313 4 6 0 -0.696718 1.419096 0.001234 5 6 0 -1.854043 0.732398 0.000725 6 6 0 -1.855572 -0.728600 0.005286 7 1 0 -0.688489 -2.507648 0.018796 8 1 0 -0.682734 2.508753 0.004270 9 1 0 -2.820354 1.232984 -0.003158 10 1 0 -2.822988 -1.227166 0.005788 11 6 0 1.765187 1.485672 -0.007086 12 1 0 1.781465 2.566743 -0.020868 13 1 0 2.757494 1.065944 0.087040 14 6 0 1.759266 -1.488779 -0.000213 15 1 0 2.749309 -1.074370 0.121567 16 1 0 1.780822 -2.563524 -0.126945 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1794859 2.3322558 1.3457020 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.0688613419 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000870 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.895701377922E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0036 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 0.006214206 -0.001817530 -0.004220543 2 6 0.008540734 -0.011053908 0.003734962 3 6 0.016749324 -0.002061130 0.005838708 4 6 0.004919558 -0.004762406 -0.002930982 5 6 -0.001588461 -0.002295893 -0.000234058 6 6 0.001195991 0.002464570 0.000100030 7 1 0.000384989 -0.000212786 0.000351353 8 1 0.000357592 -0.000247722 0.000216432 9 1 -0.000323061 0.000037810 0.000500887 10 1 -0.000179608 0.000258819 0.000541601 11 6 -0.022079057 -0.000707221 0.003356010 12 1 -0.002446113 -0.000735282 -0.001211420 13 1 -0.002319586 0.000078916 -0.003887134 14 6 -0.008011977 0.016182462 -0.002451300 15 1 -0.000287392 0.002011876 -0.003060832 16 1 -0.001127140 0.002859427 0.003356288 ------------------------------------------------------------------- Cartesian Forces: Max 0.022079057 RMS 0.005689633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026924526 RMS 0.004652800 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 3.51D-04 DEPred=-4.19D-03 R=-8.37D-02 Trust test=-8.37D-02 RLast= 7.86D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52813. Iteration 1 RMS(Cart)= 0.05659833 RMS(Int)= 0.00448214 Iteration 2 RMS(Cart)= 0.00468631 RMS(Int)= 0.00004783 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00003845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79430 -0.00616 -0.00766 0.00000 -0.00766 2.78664 R2 2.54314 0.00054 0.00409 0.00000 0.00409 2.54724 R3 2.05938 -0.00002 0.00053 0.00000 0.00053 2.05991 R4 2.82598 -0.01003 -0.01090 0.00000 -0.01090 2.81508 R5 2.56940 -0.02315 -0.01281 0.00000 -0.01281 2.55660 R6 2.79509 -0.00662 -0.00765 0.00000 -0.00765 2.78744 R7 2.57469 -0.02692 -0.01516 0.00000 -0.01516 2.55953 R8 2.54304 0.00058 0.00396 0.00000 0.00396 2.54700 R9 2.05933 -0.00002 0.00058 0.00000 0.00058 2.05991 R10 2.76090 -0.00257 -0.00433 0.00000 -0.00432 2.75658 R11 2.05656 0.00017 0.00110 0.00000 0.00110 2.05766 R12 2.05664 0.00015 0.00113 0.00000 0.00113 2.05778 R13 2.04333 -0.00193 -0.00148 0.00000 -0.00148 2.04184 R14 2.04379 -0.00201 -0.00168 0.00000 -0.00168 2.04211 R15 2.04121 -0.00116 -0.00292 0.00000 -0.00292 2.03829 R16 2.04545 -0.00239 -0.00015 0.00000 -0.00015 2.04530 A1 2.13398 -0.00089 -0.00282 0.00000 -0.00281 2.13117 A2 2.03017 -0.00003 0.00385 0.00000 0.00386 2.03403 A3 2.11897 0.00093 -0.00100 0.00000 -0.00099 2.11798 A4 2.04177 0.00178 0.00316 0.00000 0.00315 2.04493 A5 2.09621 -0.00003 0.00055 0.00000 0.00055 2.09677 A6 2.14503 -0.00174 -0.00364 0.00000 -0.00364 2.14139 A7 2.04140 0.00203 0.00331 0.00000 0.00331 2.04472 A8 2.14536 -0.00185 -0.00307 0.00000 -0.00306 2.14230 A9 2.09617 -0.00016 -0.00012 0.00000 -0.00010 2.09607 A10 2.13405 -0.00090 -0.00279 0.00000 -0.00278 2.13127 A11 2.02995 -0.00001 0.00352 0.00000 0.00353 2.03348 A12 2.11914 0.00091 -0.00072 0.00000 -0.00071 2.11843 A13 2.10735 -0.00097 -0.00045 0.00000 -0.00045 2.10691 A14 2.12810 0.00072 -0.00235 0.00000 -0.00236 2.12575 A15 2.04773 0.00025 0.00280 0.00000 0.00280 2.05053 A16 2.10755 -0.00102 -0.00030 0.00000 -0.00029 2.10727 A17 2.12793 0.00075 -0.00246 0.00000 -0.00247 2.12546 A18 2.04770 0.00027 0.00275 0.00000 0.00275 2.05045 A19 2.15901 -0.00113 -0.00172 0.00000 -0.00154 2.15746 A20 2.16616 -0.00121 -0.00145 0.00000 -0.00127 2.16489 A21 1.95553 0.00256 0.00448 0.00000 0.00466 1.96019 A22 2.16625 -0.00120 0.00191 0.00000 0.00197 2.16822 A23 2.16071 -0.00125 -0.00568 0.00000 -0.00562 2.15508 A24 1.95615 0.00245 0.00365 0.00000 0.00371 1.95986 D1 0.01644 -0.00053 -0.00517 0.00000 -0.00517 0.01127 D2 3.13896 -0.00007 -0.00086 0.00000 -0.00086 3.13810 D3 -3.13729 0.00011 0.00172 0.00000 0.00172 -3.13557 D4 -0.01477 0.00058 0.00603 0.00000 0.00602 -0.00875 D5 -0.01772 0.00070 0.00635 0.00000 0.00635 -0.01138 D6 3.12571 0.00075 0.00880 0.00000 0.00881 3.13451 D7 3.13661 0.00003 -0.00089 0.00000 -0.00089 3.13572 D8 -0.00314 0.00008 0.00157 0.00000 0.00157 -0.00158 D9 0.00076 -0.00015 -0.00048 0.00000 -0.00048 0.00028 D10 3.11833 0.00078 0.00830 0.00000 0.00830 3.12663 D11 -3.12118 -0.00065 -0.00496 0.00000 -0.00496 -3.12614 D12 -0.00361 0.00028 0.00383 0.00000 0.00383 0.00021 D13 -2.98969 -0.00281 -0.18149 0.00000 -0.18149 3.11201 D14 0.16623 -0.00316 -0.20402 0.00000 -0.20402 -0.03779 D15 0.13166 -0.00227 -0.17686 0.00000 -0.17686 -0.04520 D16 -2.99560 -0.00263 -0.19940 0.00000 -0.19939 3.08819 D17 -0.01736 0.00072 0.00516 0.00000 0.00515 -0.01221 D18 3.13417 0.00015 0.00067 0.00000 0.00067 3.13484 D19 -3.13564 -0.00015 -0.00335 0.00000 -0.00334 -3.13898 D20 0.01589 -0.00072 -0.00784 0.00000 -0.00783 0.00806 D21 3.13056 -0.00128 0.05224 0.00000 0.05224 -3.10038 D22 -0.09288 0.00249 0.09247 0.00000 0.09246 -0.00042 D23 -0.03578 -0.00029 0.06130 0.00000 0.06131 0.02553 D24 3.02396 0.00347 0.10153 0.00000 0.10154 3.12550 D25 0.01733 -0.00066 -0.00440 0.00000 -0.00440 0.01293 D26 -3.12415 -0.00076 -0.00614 0.00000 -0.00615 -3.13030 D27 -3.13470 -0.00006 0.00032 0.00000 0.00033 -3.13438 D28 0.00700 -0.00017 -0.00142 0.00000 -0.00142 0.00558 D29 0.00055 -0.00008 -0.00149 0.00000 -0.00149 -0.00094 D30 3.14039 -0.00013 -0.00385 0.00000 -0.00385 3.13654 D31 -3.14115 0.00002 0.00019 0.00000 0.00019 -3.14096 D32 -0.00131 -0.00003 -0.00218 0.00000 -0.00218 -0.00349 Item Value Threshold Converged? Maximum Force 0.026925 0.000450 NO RMS Force 0.004653 0.000300 NO Maximum Displacement 0.323085 0.001800 NO RMS Displacement 0.056831 0.001200 NO Predicted change in Energy=-1.445293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769458 2.677480 0.385383 2 6 0 0.696954 2.580892 0.507138 3 6 0 1.461957 3.858590 0.544426 4 6 0 0.686518 5.110296 0.456699 5 6 0 -0.655625 5.114497 0.333267 6 6 0 -1.404477 3.863189 0.297149 7 1 0 -1.319541 1.736622 0.364901 8 1 0 1.256178 6.039005 0.491526 9 1 0 -1.221997 6.041463 0.258529 10 1 0 -2.487196 3.928125 0.200873 11 6 0 2.809791 3.902067 0.670829 12 1 0 3.375104 4.820546 0.736340 13 1 0 3.438017 3.026812 0.754747 14 6 0 1.292725 1.369577 0.597092 15 1 0 2.359126 1.221231 0.661850 16 1 0 0.746196 0.435641 0.619460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474625 0.000000 3 C 2.529730 1.489676 0.000000 4 C 2.836115 2.529928 1.475049 0.000000 5 C 2.440231 2.877300 2.471041 1.347813 0.000000 6 C 1.347939 2.470707 2.877084 2.439876 1.458718 7 H 1.090057 2.190725 3.503101 3.926115 3.442649 8 H 3.926108 3.503073 2.190742 1.090058 2.129495 9 H 3.396655 3.964812 3.471352 2.132786 1.088866 10 H 2.132787 3.470971 3.964678 3.396385 2.186243 11 C 3.793694 2.497274 1.354446 2.452337 3.686874 12 H 4.679028 3.498725 2.149958 2.718575 4.061484 13 H 4.238079 2.788115 2.154276 3.464172 4.614540 14 C 2.451128 1.352893 2.495316 3.792120 4.229669 15 H 3.461955 2.153005 2.788255 4.238458 4.934998 16 H 2.716219 2.148754 3.497789 4.677868 4.892720 6 7 8 9 10 6 C 0.000000 7 H 2.129341 0.000000 8 H 3.442535 5.016061 0.000000 9 H 2.186245 4.307260 2.489105 0.000000 10 H 1.088928 2.488576 4.307335 2.463787 0.000000 11 C 4.230982 4.672701 2.648088 4.582829 5.317857 12 H 4.894264 5.629232 2.456507 4.780406 5.953965 13 H 4.935451 4.944789 3.728675 5.572261 6.018911 14 C 3.685508 2.648126 4.670765 5.316481 4.581589 15 H 4.612771 3.726446 4.945347 6.018451 5.570153 16 H 4.059232 2.454511 5.627979 5.952252 4.777812 11 12 13 14 15 11 C 0.000000 12 H 1.080498 0.000000 13 H 1.080640 1.794931 0.000000 14 C 2.953038 4.032975 2.715431 0.000000 15 H 2.718467 3.740699 2.105412 1.078615 0.000000 16 H 4.034498 5.113924 3.738766 1.082326 1.794573 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.694553 -1.417722 0.002894 2 6 0 0.617860 -0.745432 -0.007961 3 6 0 0.618960 0.744244 -0.008129 4 6 0 -0.692973 1.418392 0.002947 5 6 0 -1.852033 0.730522 -0.001068 6 6 0 -1.852776 -0.728196 -0.000535 7 1 0 -0.683441 -2.507707 0.008791 8 1 0 -0.679873 2.508353 0.009311 9 1 0 -2.817727 1.233572 -0.003293 10 1 0 -2.819080 -1.230211 0.000975 11 6 0 1.758684 1.476019 -0.000525 12 1 0 1.776026 2.555741 0.036536 13 1 0 2.751477 1.049296 0.006598 14 6 0 1.755857 -1.477018 0.000045 15 1 0 2.748234 -1.055734 -0.033391 16 1 0 1.770231 -2.558165 0.048464 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022174 2.3430885 1.3530995 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3666710362 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000018 0.000661 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000006 -0.000209 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.877549716599E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0035 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 0.001462479 0.000949555 -0.000003856 2 6 0.005689027 -0.008171121 0.001407571 3 6 0.011506851 -0.000557317 0.001059017 4 6 0.000344016 -0.001995323 -0.000769772 5 6 0.000861840 -0.000623448 0.000141993 6 6 0.000898022 -0.000574512 0.000281290 7 1 0.000453422 -0.000044440 -0.000002439 8 1 0.000227125 -0.000368219 -0.000047206 9 1 -0.000240603 -0.000303781 0.000169421 10 1 0.000190869 0.000346867 -0.000017628 11 6 -0.012422301 -0.000326642 0.001498008 12 1 -0.001421281 -0.000293433 -0.001454232 13 1 -0.001537730 0.000090494 -0.001072170 14 6 -0.006128403 0.008517825 -0.000457823 15 1 0.000068769 0.001361226 0.000483872 16 1 0.000047898 0.001992269 -0.001216045 ------------------------------------------------------------------- Cartesian Forces: Max 0.012422301 RMS 0.003316801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015419197 RMS 0.002565814 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 ITU= 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00259 0.01494 0.01554 0.01788 Eigenvalues --- 0.02150 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02159 0.02326 0.03519 0.13763 0.14758 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16263 0.21998 0.22312 0.24444 0.24940 Eigenvalues --- 0.25004 0.28466 0.33079 0.33702 0.33718 Eigenvalues --- 0.33722 0.34217 0.36787 0.37230 0.37231 Eigenvalues --- 0.37688 0.42346 0.44154 0.46233 0.46446 Eigenvalues --- 0.46476 0.71441 RFO step: Lambda=-1.10059357D-03 EMin= 2.42777585D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.03781014 RMS(Int)= 0.00278744 Iteration 2 RMS(Cart)= 0.00230344 RMS(Int)= 0.00125690 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00125688 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78664 -0.00247 0.00000 -0.00067 -0.00067 2.78597 R2 2.54724 -0.00133 0.00000 -0.00259 -0.00259 2.54465 R3 2.05991 -0.00019 0.00000 -0.00012 -0.00012 2.05979 R4 2.81508 -0.00401 0.00000 -0.00216 -0.00215 2.81293 R5 2.55660 -0.01336 0.00000 -0.01695 -0.01695 2.53965 R6 2.78744 -0.00285 0.00000 -0.00148 -0.00148 2.78596 R7 2.55953 -0.01542 0.00000 -0.01921 -0.01921 2.54032 R8 2.54700 -0.00121 0.00000 -0.00232 -0.00232 2.54468 R9 2.05991 -0.00020 0.00000 -0.00020 -0.00020 2.05971 R10 2.75658 -0.00113 0.00000 0.00089 0.00089 2.75747 R11 2.05766 -0.00015 0.00000 -0.00059 -0.00059 2.05707 R12 2.05778 -0.00017 0.00000 -0.00067 -0.00067 2.05711 R13 2.04184 -0.00108 0.00000 -0.00150 -0.00150 2.04035 R14 2.04211 -0.00105 0.00000 -0.00139 -0.00139 2.04072 R15 2.03829 -0.00009 0.00000 0.00129 0.00129 2.03958 R16 2.04530 -0.00177 0.00000 -0.00348 -0.00348 2.04182 A1 2.13117 -0.00016 0.00000 0.00133 0.00132 2.13249 A2 2.03403 -0.00034 0.00000 -0.00517 -0.00517 2.02886 A3 2.11798 0.00051 0.00000 0.00385 0.00385 2.12183 A4 2.04493 0.00043 0.00000 -0.00069 -0.00069 2.04423 A5 2.09677 -0.00016 0.00000 0.00022 0.00021 2.09697 A6 2.14139 -0.00027 0.00000 0.00055 0.00055 2.14194 A7 2.04472 0.00059 0.00000 -0.00003 -0.00005 2.04467 A8 2.14230 -0.00043 0.00000 -0.00059 -0.00060 2.14170 A9 2.09607 -0.00016 0.00000 0.00076 0.00075 2.09681 A10 2.13127 -0.00019 0.00000 0.00104 0.00103 2.13230 A11 2.03348 -0.00030 0.00000 -0.00468 -0.00468 2.02879 A12 2.11843 0.00049 0.00000 0.00366 0.00366 2.12209 A13 2.10691 -0.00031 0.00000 -0.00061 -0.00062 2.10629 A14 2.12575 0.00052 0.00000 0.00401 0.00401 2.12976 A15 2.05053 -0.00021 0.00000 -0.00339 -0.00339 2.04714 A16 2.10727 -0.00036 0.00000 -0.00090 -0.00091 2.10635 A17 2.12546 0.00055 0.00000 0.00423 0.00423 2.12970 A18 2.05045 -0.00019 0.00000 -0.00332 -0.00332 2.04713 A19 2.15746 -0.00070 0.00000 -0.00056 -0.00544 2.15202 A20 2.16489 -0.00090 0.00000 -0.00196 -0.00683 2.15806 A21 1.96019 0.00166 0.00000 0.00868 0.00375 1.96394 A22 2.16822 -0.00111 0.00000 -0.00986 -0.01356 2.15466 A23 2.15508 -0.00051 0.00000 0.00264 -0.00106 2.15403 A24 1.95986 0.00162 0.00000 0.00616 0.00241 1.96227 D1 0.01127 -0.00019 0.00000 -0.00274 -0.00274 0.00853 D2 3.13810 0.00013 0.00000 0.00288 0.00288 3.14098 D3 -3.13557 -0.00011 0.00000 -0.00148 -0.00149 -3.13706 D4 -0.00875 0.00022 0.00000 0.00413 0.00413 -0.00462 D5 -0.01138 0.00024 0.00000 0.00437 0.00436 -0.00701 D6 3.13451 0.00011 0.00000 0.00083 0.00082 3.13534 D7 3.13572 0.00015 0.00000 0.00308 0.00308 3.13879 D8 -0.00158 0.00003 0.00000 -0.00046 -0.00047 -0.00204 D9 0.00028 -0.00006 0.00000 -0.00343 -0.00343 -0.00315 D10 3.12663 0.00035 0.00000 0.00729 0.00729 3.13391 D11 -3.12614 -0.00040 0.00000 -0.00920 -0.00920 -3.13533 D12 0.00021 0.00001 0.00000 0.00152 0.00151 0.00173 D13 3.11201 0.00029 0.00001 0.14606 0.14582 -3.02536 D14 -0.03779 0.00077 0.00001 -0.02639 -0.02613 -0.06392 D15 -0.04520 0.00064 0.00001 0.15199 0.15175 0.10655 D16 3.08819 0.00112 0.00001 -0.02046 -0.02019 3.06799 D17 -0.01221 0.00030 0.00000 0.00849 0.00849 -0.00372 D18 3.13484 0.00016 0.00000 0.00461 0.00462 3.13945 D19 -3.13898 -0.00010 0.00000 -0.00192 -0.00192 -3.14090 D20 0.00806 -0.00024 0.00000 -0.00580 -0.00579 0.00227 D21 -3.10038 -0.00131 0.00000 -0.12750 -0.12722 3.05559 D22 -0.00042 0.00054 -0.00001 0.07072 0.07043 0.07001 D23 0.02553 -0.00087 0.00000 -0.11649 -0.11620 -0.09067 D24 3.12550 0.00097 -0.00001 0.08174 0.08145 -3.07624 D25 0.01293 -0.00028 0.00000 -0.00726 -0.00726 0.00567 D26 -3.13030 -0.00022 0.00000 -0.00537 -0.00537 -3.13567 D27 -3.13438 -0.00013 0.00000 -0.00322 -0.00321 -3.13759 D28 0.00558 -0.00008 0.00000 -0.00133 -0.00132 0.00426 D29 -0.00094 0.00000 0.00000 0.00067 0.00067 -0.00027 D30 3.13654 0.00012 0.00000 0.00408 0.00407 3.14060 D31 -3.14096 -0.00005 0.00000 -0.00115 -0.00114 3.14108 D32 -0.00349 0.00007 0.00000 0.00226 0.00226 -0.00123 Item Value Threshold Converged? Maximum Force 0.015419 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.223864 0.001800 NO RMS Displacement 0.038093 0.001200 NO Predicted change in Energy=-5.793305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764370 2.676698 0.369396 2 6 0 0.700589 2.579571 0.503306 3 6 0 1.462946 3.856738 0.561574 4 6 0 0.687435 5.107643 0.476225 5 6 0 -0.652878 5.112881 0.346511 6 6 0 -1.400518 3.860979 0.291659 7 1 0 -1.308633 1.733035 0.332521 8 1 0 1.260158 6.033841 0.522441 9 1 0 -1.222627 6.037911 0.278266 10 1 0 -2.481884 3.929570 0.187068 11 6 0 2.800269 3.899207 0.691409 12 1 0 3.370350 4.815517 0.657577 13 1 0 3.428739 3.021066 0.700521 14 6 0 1.293178 1.375674 0.578166 15 1 0 2.344883 1.241752 0.780314 16 1 0 0.746633 0.443951 0.603257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474269 0.000000 3 C 2.527917 1.488536 0.000000 4 C 2.833486 2.528251 1.474268 0.000000 5 C 2.438840 2.876476 2.469992 1.346585 0.000000 6 C 1.346569 2.470111 2.876161 2.438807 1.459189 7 H 1.089992 2.186953 3.499176 3.923380 3.442901 8 H 3.923333 3.499352 2.186877 1.089950 2.130452 9 H 3.393531 3.963523 3.471323 2.133758 1.088555 10 H 2.133725 3.471402 3.963237 3.393530 2.184241 11 C 3.782178 2.487063 1.344281 2.443499 3.676436 12 H 4.664066 3.485812 2.136976 2.704859 4.046178 13 H 4.220237 2.770671 2.140560 3.452371 4.600067 14 C 2.443308 1.343925 2.486921 3.782183 4.219895 15 H 3.448968 2.137802 2.768359 4.217193 4.915323 16 H 2.706101 2.138453 3.487400 4.665797 4.880928 6 7 8 9 10 6 C 0.000000 7 H 2.130318 0.000000 8 H 3.442933 5.013151 0.000000 9 H 2.184230 4.306077 2.494767 0.000000 10 H 1.088575 2.494482 4.306194 2.457468 0.000000 11 C 4.219938 4.658774 2.637641 4.574760 5.306262 12 H 4.879162 5.612508 2.440386 4.767973 5.937586 13 H 4.918775 4.923123 3.716351 5.560113 6.002040 14 C 3.676251 2.637702 4.658617 5.306192 4.574542 15 H 4.596429 3.713497 4.920086 5.998527 5.556436 16 H 4.047645 2.441138 5.614010 5.939359 4.769284 11 12 13 14 15 11 C 0.000000 12 H 1.079704 0.000000 13 H 1.079903 1.795915 0.000000 14 C 2.941490 4.019138 2.698686 0.000000 15 H 2.697657 3.720007 2.084963 1.079297 0.000000 16 H 4.020446 5.098768 3.720843 1.080486 1.795059 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.691260 -1.416696 -0.005331 2 6 0 0.620728 -0.744278 -0.008800 3 6 0 0.620510 0.744226 0.001117 4 6 0 -0.691399 1.416751 0.009416 5 6 0 -1.849437 0.729575 0.003970 6 6 0 -1.849334 -0.729595 -0.003465 7 1 0 -0.674321 -2.506552 -0.008262 8 1 0 -0.674255 2.506527 0.018718 9 1 0 -2.816844 1.228648 0.004654 10 1 0 -2.816695 -1.228793 -0.006677 11 6 0 1.751502 1.470797 0.007790 12 1 0 1.764424 2.548131 -0.062531 13 1 0 2.739738 1.040141 -0.056368 14 6 0 1.751448 -1.470641 -0.009855 15 1 0 2.735639 -1.039526 0.092083 16 1 0 1.765762 -2.549409 0.049324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157905 2.3538450 1.3592242 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6288895010 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000002 -0.000347 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.885587872733E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0036 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 0.000963307 -0.000212263 -0.001811608 2 6 -0.000134921 0.000464994 -0.000282404 3 6 -0.000077242 -0.000240357 0.001676228 4 6 0.000516787 -0.000694089 0.000228992 5 6 -0.000271847 -0.000615286 -0.000174305 6 6 0.000386030 0.000569375 0.000112010 7 1 -0.000098152 0.000056404 0.000009624 8 1 -0.000102447 0.000080419 -0.000010048 9 1 -0.000030688 0.000028128 0.000077425 10 1 -0.000049992 0.000013947 0.000228451 11 6 -0.000008331 -0.000069153 -0.011005047 12 1 -0.000389983 0.000382567 0.004178814 13 1 -0.000308126 -0.000293677 0.003608329 14 6 -0.002107728 0.000480804 0.012268595 15 1 0.001445544 -0.000183284 -0.004864721 16 1 0.000267791 0.000231471 -0.004240337 ------------------------------------------------------------------- Cartesian Forces: Max 0.012268595 RMS 0.002740399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004655215 RMS 0.001259599 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 9 8 DE= 8.04D-04 DEPred=-5.79D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.97D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70721. Iteration 1 RMS(Cart)= 0.02707509 RMS(Int)= 0.00127546 Iteration 2 RMS(Cart)= 0.00114513 RMS(Int)= 0.00026014 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00026013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78597 -0.00069 0.00048 0.00000 0.00047 2.78644 R2 2.54465 -0.00006 0.00183 0.00000 0.00183 2.54648 R3 2.05979 0.00000 0.00009 0.00000 0.00009 2.05987 R4 2.81293 -0.00086 0.00152 0.00000 0.00152 2.81445 R5 2.53965 -0.00047 0.01199 0.00000 0.01199 2.55164 R6 2.78596 -0.00073 0.00104 0.00000 0.00104 2.78701 R7 2.54032 -0.00101 0.01358 0.00000 0.01358 2.55391 R8 2.54468 -0.00007 0.00164 0.00000 0.00164 2.54632 R9 2.05971 0.00001 0.00014 0.00000 0.00014 2.05985 R10 2.75747 -0.00076 -0.00063 0.00000 -0.00063 2.75684 R11 2.05707 0.00004 0.00042 0.00000 0.00042 2.05749 R12 2.05711 0.00003 0.00047 0.00000 0.00047 2.05758 R13 2.04035 -0.00001 0.00106 0.00000 0.00106 2.04141 R14 2.04072 0.00009 0.00098 0.00000 0.00098 2.04171 R15 2.03958 0.00052 -0.00091 0.00000 -0.00091 2.03866 R16 2.04182 -0.00043 0.00246 0.00000 0.00246 2.04428 A1 2.13249 -0.00005 -0.00094 0.00000 -0.00094 2.13156 A2 2.02886 0.00014 0.00366 0.00000 0.00366 2.03252 A3 2.12183 -0.00009 -0.00272 0.00000 -0.00272 2.11910 A4 2.04423 0.00011 0.00049 0.00000 0.00049 2.04472 A5 2.09697 -0.00014 -0.00015 0.00000 -0.00015 2.09683 A6 2.14194 0.00003 -0.00039 0.00000 -0.00038 2.14156 A7 2.04467 0.00007 0.00003 0.00000 0.00004 2.04470 A8 2.14170 0.00007 0.00043 0.00000 0.00043 2.14213 A9 2.09681 -0.00015 -0.00053 0.00000 -0.00052 2.09629 A10 2.13230 -0.00002 -0.00073 0.00000 -0.00073 2.13157 A11 2.02879 0.00015 0.00331 0.00000 0.00331 2.03211 A12 2.12209 -0.00012 -0.00259 0.00000 -0.00259 2.11950 A13 2.10629 -0.00005 0.00044 0.00000 0.00044 2.10673 A14 2.12976 0.00003 -0.00284 0.00000 -0.00284 2.12692 A15 2.04714 0.00002 0.00240 0.00000 0.00240 2.04954 A16 2.10635 -0.00006 0.00064 0.00000 0.00065 2.10700 A17 2.12970 0.00004 -0.00299 0.00000 -0.00299 2.12670 A18 2.04713 0.00002 0.00235 0.00000 0.00235 2.04948 A19 2.15202 0.00033 0.00385 0.00000 0.00486 2.15688 A20 2.15806 0.00020 0.00483 0.00000 0.00585 2.16390 A21 1.96394 0.00025 -0.00265 0.00000 -0.00164 1.96230 A22 2.15466 0.00082 0.00959 0.00000 0.01036 2.16502 A23 2.15403 0.00002 0.00075 0.00000 0.00152 2.15554 A24 1.96227 0.00023 -0.00171 0.00000 -0.00093 1.96134 D1 0.00853 -0.00059 0.00194 0.00000 0.00194 0.01047 D2 3.14098 0.00013 -0.00204 0.00000 -0.00204 3.13894 D3 -3.13706 -0.00031 0.00105 0.00000 0.00105 -3.13601 D4 -0.00462 0.00040 -0.00292 0.00000 -0.00292 -0.00754 D5 -0.00701 0.00029 -0.00309 0.00000 -0.00309 -0.01010 D6 3.13534 0.00035 -0.00058 0.00000 -0.00058 3.13476 D7 3.13879 0.00000 -0.00218 0.00000 -0.00217 3.13662 D8 -0.00204 0.00005 0.00033 0.00000 0.00033 -0.00171 D9 -0.00315 0.00054 0.00242 0.00000 0.00242 -0.00072 D10 3.13391 0.00024 -0.00515 0.00000 -0.00515 3.12876 D11 -3.13533 -0.00019 0.00651 0.00000 0.00651 -3.12883 D12 0.00173 -0.00049 -0.00107 0.00000 -0.00107 0.00066 D13 -3.02536 -0.00466 -0.10312 0.00000 -0.10311 -3.12847 D14 -0.06392 0.00321 0.01848 0.00000 0.01846 -0.04546 D15 0.10655 -0.00390 -0.10732 0.00000 -0.10730 -0.00075 D16 3.06799 0.00397 0.01428 0.00000 0.01426 3.08226 D17 -0.00372 -0.00023 -0.00600 0.00000 -0.00600 -0.00972 D18 3.13945 -0.00022 -0.00327 0.00000 -0.00327 3.13618 D19 -3.14090 0.00006 0.00136 0.00000 0.00136 -3.13954 D20 0.00227 0.00007 0.00410 0.00000 0.00410 0.00636 D21 3.05559 0.00373 0.08997 0.00000 0.08996 -3.13764 D22 0.07001 -0.00292 -0.04981 0.00000 -0.04980 0.02021 D23 -0.09067 0.00343 0.08218 0.00000 0.08217 -0.00850 D24 -3.07624 -0.00322 -0.05760 0.00000 -0.05759 -3.13384 D25 0.00567 -0.00008 0.00513 0.00000 0.00513 0.01080 D26 -3.13567 -0.00006 0.00380 0.00000 0.00380 -3.13187 D27 -3.13759 -0.00009 0.00227 0.00000 0.00227 -3.13532 D28 0.00426 -0.00006 0.00093 0.00000 0.00093 0.00519 D29 -0.00027 0.00006 -0.00047 0.00000 -0.00047 -0.00074 D30 3.14060 0.00001 -0.00288 0.00000 -0.00287 3.13773 D31 3.14108 0.00004 0.00080 0.00000 0.00080 -3.14130 D32 -0.00123 -0.00001 -0.00160 0.00000 -0.00160 -0.00283 Item Value Threshold Converged? Maximum Force 0.004655 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.158475 0.001800 NO RMS Displacement 0.027028 0.001200 NO Predicted change in Energy=-1.800201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768322 2.677310 0.380696 2 6 0 0.697668 2.580455 0.506012 3 6 0 1.462024 3.857958 0.549432 4 6 0 0.686670 5.109494 0.462388 5 6 0 -0.654939 5.114109 0.337115 6 6 0 -1.403559 3.862670 0.295528 7 1 0 -1.316799 1.735653 0.355423 8 1 0 1.257315 6.037431 0.500538 9 1 0 -1.222217 6.040566 0.264275 10 1 0 -2.485884 3.928759 0.196807 11 6 0 2.806785 3.901023 0.676848 12 1 0 3.374395 4.819422 0.713369 13 1 0 3.435859 3.024828 0.739008 14 6 0 1.292387 1.371234 0.591540 15 1 0 2.356428 1.227528 0.696452 16 1 0 0.746458 0.437593 0.614779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474520 0.000000 3 C 2.529199 1.489342 0.000000 4 C 2.835348 2.529439 1.474820 0.000000 5 C 2.439825 2.877060 2.470735 1.347454 0.000000 6 C 1.347538 2.470533 2.876814 2.439564 1.458856 7 H 1.090038 2.189622 3.501953 3.925320 3.442726 8 H 3.925300 3.501988 2.189612 1.090026 2.129776 9 H 3.395742 3.964437 3.471346 2.133071 1.088775 10 H 2.133063 3.471099 3.964257 3.395551 2.185658 11 C 3.790326 2.494285 1.351470 2.449751 3.683820 12 H 4.675620 3.495832 2.146731 2.714958 4.057579 13 H 4.233710 2.783783 2.150830 3.461270 4.610992 14 C 2.448839 1.350267 2.492858 3.789216 4.226810 15 H 3.459138 2.148992 2.782217 4.232321 4.929804 16 H 2.713979 2.146175 3.495025 4.674768 4.889868 6 7 8 9 10 6 C 0.000000 7 H 2.129628 0.000000 8 H 3.442654 5.015218 0.000000 9 H 2.185656 4.306916 2.490765 0.000000 10 H 1.088825 2.490307 4.307005 2.461937 0.000000 11 C 4.227751 4.668628 2.645030 4.580471 5.314466 12 H 4.890687 5.625395 2.451708 4.777208 5.950041 13 H 4.931392 4.939319 3.725413 5.569355 6.014824 14 C 3.682798 2.645072 4.667216 5.313472 4.579528 15 H 4.608928 3.723854 4.937773 6.013219 5.567250 16 H 4.056556 2.451378 5.624252 5.949103 4.776083 11 12 13 14 15 11 C 0.000000 12 H 1.080265 0.000000 13 H 1.080424 1.795830 0.000000 14 C 2.949662 4.029839 2.711197 0.000000 15 H 2.711232 3.733396 2.096967 1.078815 0.000000 16 H 4.030402 5.110401 3.733911 1.081787 1.795180 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.693867 -1.417372 0.000487 2 6 0 0.618525 -0.745240 -0.008200 3 6 0 0.619469 0.744099 -0.005415 4 6 0 -0.692355 1.417972 0.004841 5 6 0 -1.851221 0.730482 0.000403 6 6 0 -1.851941 -0.728373 -0.001395 7 1 0 -0.681218 -2.507332 0.003800 8 1 0 -0.677904 2.507879 0.012064 9 1 0 -2.817342 1.232518 -0.000973 10 1 0 -2.818632 -1.229419 -0.001276 11 6 0 1.756749 1.474175 0.001921 12 1 0 1.773360 2.554298 0.007584 13 1 0 2.748901 1.046668 -0.011771 14 6 0 1.754280 -1.475482 -0.002852 15 1 0 2.745732 -1.050244 0.003128 16 1 0 1.769267 -2.555936 0.048712 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2062186 2.3461281 1.3548093 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.4407785733 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000002 0.000304 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.875934536051E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0035 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 0.001313662 0.000600564 -0.000523096 2 6 0.004027777 -0.005794163 0.000924029 3 6 0.008299337 -0.000480355 0.001231791 4 6 0.000399376 -0.001611765 -0.000479694 5 6 0.000534916 -0.000620236 0.000051257 6 6 0.000748009 -0.000245798 0.000229242 7 1 0.000293789 -0.000014381 0.000001923 8 1 0.000129117 -0.000238833 -0.000037283 9 1 -0.000178423 -0.000207939 0.000141611 10 1 0.000122423 0.000249950 0.000055373 11 6 -0.008775313 -0.000201185 -0.002161283 12 1 -0.001227710 -0.000195389 0.000196453 13 1 -0.001283988 0.000033337 0.000295753 14 6 -0.004786363 0.006272997 0.003274263 15 1 0.000298125 0.000916306 -0.001095351 16 1 0.000085268 0.001536890 -0.002104988 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775313 RMS 0.002480150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011399913 RMS 0.001916074 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 ITU= 0 -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.01035 0.01485 0.01733 0.02122 Eigenvalues --- 0.02149 0.02153 0.02155 0.02155 0.02157 Eigenvalues --- 0.02279 0.03002 0.04410 0.12036 0.14724 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16219 0.21998 0.22257 0.24443 0.24941 Eigenvalues --- 0.25000 0.28458 0.32660 0.33695 0.33718 Eigenvalues --- 0.33721 0.34134 0.36452 0.37230 0.37231 Eigenvalues --- 0.37601 0.42341 0.43744 0.46243 0.46443 Eigenvalues --- 0.46476 0.64749 RFO step: Lambda=-7.27717673D-04 EMin= 2.54418906D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.01703655 RMS(Int)= 0.00038068 Iteration 2 RMS(Cart)= 0.00037970 RMS(Int)= 0.00012896 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78644 -0.00196 0.00000 -0.00329 -0.00327 2.78317 R2 2.54648 -0.00096 0.00000 -0.00169 -0.00171 2.54477 R3 2.05987 -0.00014 0.00000 -0.00025 -0.00025 2.05963 R4 2.81445 -0.00310 0.00000 -0.00544 -0.00540 2.80905 R5 2.55164 -0.00975 0.00000 -0.01796 -0.01796 2.53368 R6 2.78701 -0.00223 0.00000 -0.00397 -0.00395 2.78306 R7 2.55391 -0.01140 0.00000 -0.02116 -0.02116 2.53275 R8 2.54632 -0.00088 0.00000 -0.00142 -0.00144 2.54488 R9 2.05985 -0.00014 0.00000 -0.00025 -0.00025 2.05960 R10 2.75684 -0.00102 0.00000 -0.00292 -0.00296 2.75388 R11 2.05749 -0.00009 0.00000 0.00007 0.00007 2.05756 R12 2.05758 -0.00011 0.00000 0.00001 0.00001 2.05759 R13 2.04141 -0.00080 0.00000 -0.00099 -0.00099 2.04042 R14 2.04171 -0.00076 0.00000 -0.00091 -0.00091 2.04080 R15 2.03866 0.00007 0.00000 0.00115 0.00115 2.03981 R16 2.04428 -0.00141 0.00000 -0.00260 -0.00260 2.04168 A1 2.13156 -0.00013 0.00000 0.00090 0.00087 2.13243 A2 2.03252 -0.00020 0.00000 -0.00233 -0.00235 2.03017 A3 2.11910 0.00033 0.00000 0.00148 0.00146 2.12056 A4 2.04472 0.00034 0.00000 0.00003 -0.00005 2.04467 A5 2.09683 -0.00016 0.00000 0.00040 0.00022 2.09705 A6 2.14156 -0.00018 0.00000 -0.00006 -0.00023 2.14132 A7 2.04470 0.00044 0.00000 0.00024 0.00015 2.04485 A8 2.14213 -0.00029 0.00000 -0.00019 -0.00038 2.14175 A9 2.09629 -0.00015 0.00000 0.00030 0.00011 2.09640 A10 2.13157 -0.00014 0.00000 0.00083 0.00081 2.13237 A11 2.03211 -0.00017 0.00000 -0.00221 -0.00223 2.02988 A12 2.11950 0.00031 0.00000 0.00143 0.00141 2.12091 A13 2.10673 -0.00023 0.00000 -0.00072 -0.00078 2.10594 A14 2.12692 0.00037 0.00000 0.00271 0.00274 2.12966 A15 2.04954 -0.00014 0.00000 -0.00199 -0.00196 2.04758 A16 2.10700 -0.00027 0.00000 -0.00092 -0.00099 2.10601 A17 2.12670 0.00040 0.00000 0.00283 0.00286 2.12956 A18 2.04948 -0.00013 0.00000 -0.00190 -0.00187 2.04761 A19 2.15688 -0.00057 0.00000 -0.00048 -0.00106 2.15583 A20 2.16390 -0.00073 0.00000 -0.00138 -0.00196 2.16194 A21 1.96230 0.00130 0.00000 0.00269 0.00211 1.96441 A22 2.16502 -0.00070 0.00000 0.00001 -0.00008 2.16494 A23 2.15554 -0.00044 0.00000 -0.00170 -0.00179 2.15376 A24 1.96134 0.00126 0.00000 0.00285 0.00277 1.96410 D1 0.01047 -0.00031 0.00000 -0.01978 -0.01979 -0.00931 D2 3.13894 0.00013 0.00000 0.01070 0.01070 -3.13355 D3 -3.13601 -0.00017 0.00000 -0.00731 -0.00733 3.13985 D4 -0.00754 0.00027 0.00000 0.02317 0.02316 0.01562 D5 -0.01010 0.00025 0.00000 0.02125 0.02124 0.01114 D6 3.13476 0.00018 0.00000 0.01611 0.01611 -3.13232 D7 3.13662 0.00011 0.00000 0.00817 0.00816 -3.13841 D8 -0.00171 0.00004 0.00000 0.00304 0.00303 0.00131 D9 -0.00072 0.00011 0.00000 -0.00055 -0.00055 -0.00127 D10 3.12876 0.00032 0.00000 0.03227 0.03227 -3.12215 D11 -3.12883 -0.00034 0.00000 -0.03187 -0.03187 3.12249 D12 0.00066 -0.00013 0.00000 0.00095 0.00095 0.00160 D13 -3.12847 -0.00113 0.00002 0.00758 0.00759 -3.12087 D14 -0.04546 0.00147 0.00000 0.03415 0.03415 -0.01131 D15 -0.00075 -0.00066 0.00002 0.03981 0.03982 0.03907 D16 3.08226 0.00194 0.00000 0.06638 0.06638 -3.13455 D17 -0.00972 0.00014 0.00000 0.02012 0.02013 0.01041 D18 3.13618 0.00005 0.00000 0.00916 0.00918 -3.13782 D19 -3.13954 -0.00006 0.00000 -0.01178 -0.01179 3.13185 D20 0.00636 -0.00015 0.00000 -0.02275 -0.02274 -0.01638 D21 -3.13764 0.00015 -0.00001 0.01461 0.01458 -3.12306 D22 0.02021 -0.00045 0.00001 -0.05356 -0.05354 -0.03333 D23 -0.00850 0.00036 -0.00001 0.04836 0.04834 0.03984 D24 -3.13384 -0.00024 0.00001 -0.01980 -0.01978 3.12957 D25 0.01080 -0.00022 0.00000 -0.02006 -0.02006 -0.00925 D26 -3.13187 -0.00017 0.00000 -0.01764 -0.01765 3.13367 D27 -3.13532 -0.00012 0.00000 -0.00856 -0.00855 3.13932 D28 0.00519 -0.00007 0.00000 -0.00615 -0.00614 -0.00094 D29 -0.00074 0.00002 0.00000 -0.00099 -0.00099 -0.00174 D30 3.13773 0.00009 0.00000 0.00392 0.00391 -3.14154 D31 -3.14130 -0.00003 0.00000 -0.00331 -0.00330 3.13859 D32 -0.00283 0.00005 0.00000 0.00161 0.00161 -0.00122 Item Value Threshold Converged? Maximum Force 0.011400 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.098775 0.001800 NO RMS Displacement 0.017116 0.001200 NO Predicted change in Energy=-3.703124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763952 2.677443 0.385012 2 6 0 0.698947 2.581168 0.525630 3 6 0 1.462258 3.856179 0.562341 4 6 0 0.690009 5.105449 0.453284 5 6 0 -0.651642 5.111367 0.337039 6 6 0 -1.400162 3.861470 0.302929 7 1 0 -1.309916 1.734529 0.357901 8 1 0 1.263865 6.031702 0.478100 9 1 0 -1.220703 6.036748 0.263861 10 1 0 -2.482654 3.929710 0.207535 11 6 0 2.797928 3.898059 0.665113 12 1 0 3.364027 4.816427 0.709556 13 1 0 3.422126 3.021782 0.758883 14 6 0 1.291319 1.380334 0.594488 15 1 0 2.354253 1.236976 0.716029 16 1 0 0.748569 0.446690 0.562510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472792 0.000000 3 C 2.525247 1.486487 0.000000 4 C 2.830879 2.525333 1.472732 0.000000 5 C 2.436987 2.874294 2.468771 1.346690 0.000000 6 C 1.346634 2.468812 2.874156 2.436987 1.457288 7 H 1.089907 2.186427 3.496876 3.920701 3.440464 8 H 3.920684 3.496795 2.186174 1.089895 2.129808 9 H 3.392378 3.961642 3.470195 2.134015 1.088813 10 H 2.133919 3.470207 3.961518 3.392425 2.183047 11 C 3.775625 2.481809 1.340272 2.438439 3.671414 12 H 4.660557 3.483225 2.135526 2.701774 4.043681 13 H 4.216823 2.768438 2.139142 3.449568 4.597815 14 C 2.439367 1.340764 2.481947 3.775976 4.214497 15 H 3.450756 2.140828 2.771191 4.219459 4.918328 16 H 2.701015 2.135373 3.483384 4.660407 4.875514 6 7 8 9 10 6 C 0.000000 7 H 2.129564 0.000000 8 H 3.440586 5.010438 0.000000 9 H 2.183017 4.304170 2.493793 0.000000 10 H 1.088828 2.493340 4.304414 2.456685 0.000000 11 C 4.213843 4.652915 2.634531 4.569944 5.300465 12 H 4.875939 5.609589 2.437446 4.765247 5.934810 13 H 4.916038 4.920369 3.714370 5.557961 5.999562 14 C 3.672209 2.635878 4.652905 5.301109 4.570769 15 H 4.599376 3.715098 4.922901 6.001881 5.559232 16 H 4.042914 2.436751 5.609368 5.934304 4.764267 11 12 13 14 15 11 C 0.000000 12 H 1.079742 0.000000 13 H 1.079943 1.796262 0.000000 14 C 2.934927 4.014485 2.694757 0.000000 15 H 2.698297 3.719160 2.080318 1.079422 0.000000 16 H 4.015264 5.094785 3.717199 1.080412 1.796202 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.689358 -1.415637 -0.001727 2 6 0 0.620849 -0.743033 0.007013 3 6 0 0.620268 0.743454 0.007133 4 6 0 -0.690279 1.415241 -0.003163 5 6 0 -1.848443 0.728057 -0.000508 6 6 0 -1.847918 -0.729230 0.001267 7 1 0 -0.673114 -2.505422 -0.003410 8 1 0 -0.674363 2.505015 -0.006627 9 1 0 -2.816008 1.227389 -0.000824 10 1 0 -2.815119 -1.229292 0.003348 11 6 0 1.747581 1.468222 -0.007256 12 1 0 1.762657 2.547731 0.009319 13 1 0 2.738777 1.039836 0.009894 14 6 0 1.749471 -1.466705 -0.005692 15 1 0 2.740885 -1.040465 0.018171 16 1 0 1.763266 -2.547009 -0.012282 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2246987 2.3585977 1.3622587 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7490130223 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000468 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874292421067E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0035 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 -0.000691468 -0.000165307 0.000752699 2 6 -0.001078527 0.002146200 -0.002056433 3 6 -0.002972919 0.000177797 -0.002236560 4 6 -0.000406598 0.000711484 0.000998380 5 6 0.000163927 0.000646002 -0.000042665 6 6 -0.000501437 -0.000375294 -0.000167096 7 1 -0.000093180 -0.000073906 -0.000109910 8 1 -0.000009750 0.000148376 -0.000111766 9 1 0.000067997 -0.000002887 -0.000120695 10 1 0.000037976 -0.000045183 -0.000109474 11 6 0.004308619 0.000476313 0.004364216 12 1 0.000001630 0.000206698 -0.001355352 13 1 0.000021626 -0.000356638 -0.001120874 14 6 0.000691730 -0.004066640 0.002750561 15 1 0.000482098 0.000379042 -0.000967475 16 1 -0.000021725 0.000193942 -0.000467557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364216 RMS 0.001405525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471969 RMS 0.000804565 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 DE= -1.64D-04 DEPred=-3.70D-04 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.41D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.01480 0.01586 0.01680 0.02140 Eigenvalues --- 0.02146 0.02153 0.02155 0.02156 0.02161 Eigenvalues --- 0.02234 0.03435 0.04350 0.11209 0.14763 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16201 0.21998 0.22236 0.24443 0.24944 Eigenvalues --- 0.24986 0.28465 0.32479 0.33695 0.33717 Eigenvalues --- 0.33721 0.34106 0.36182 0.37230 0.37231 Eigenvalues --- 0.37633 0.42329 0.43906 0.46248 0.46442 Eigenvalues --- 0.46472 0.73135 RFO step: Lambda=-1.85638663D-04 EMin= 2.56158960D-03 Quartic linear search produced a step of -0.35396. Iteration 1 RMS(Cart)= 0.00959310 RMS(Int)= 0.00022369 Iteration 2 RMS(Cart)= 0.00023913 RMS(Int)= 0.00007800 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78317 0.00080 0.00116 -0.00002 0.00114 2.78431 R2 2.54477 0.00027 0.00060 -0.00069 -0.00009 2.54468 R3 2.05963 0.00011 0.00009 0.00015 0.00024 2.05987 R4 2.80905 0.00154 0.00191 0.00020 0.00211 2.81116 R5 2.53368 0.00371 0.00636 -0.00165 0.00470 2.53838 R6 2.78306 0.00095 0.00140 -0.00017 0.00123 2.78429 R7 2.53275 0.00447 0.00749 -0.00169 0.00580 2.53854 R8 2.54488 0.00019 0.00051 -0.00070 -0.00019 2.54468 R9 2.05960 0.00012 0.00009 0.00013 0.00022 2.05982 R10 2.75388 0.00080 0.00105 0.00096 0.00201 2.75588 R11 2.05756 -0.00003 -0.00003 -0.00038 -0.00040 2.05716 R12 2.05759 -0.00003 0.00000 -0.00042 -0.00042 2.05717 R13 2.04042 0.00012 0.00035 -0.00095 -0.00060 2.03981 R14 2.04080 0.00020 0.00032 -0.00064 -0.00032 2.04048 R15 2.03981 0.00032 -0.00041 0.00108 0.00067 2.04049 R16 2.04168 -0.00014 0.00092 -0.00267 -0.00175 2.03993 A1 2.13243 0.00002 -0.00031 -0.00008 -0.00039 2.13204 A2 2.03017 0.00005 0.00083 -0.00085 -0.00002 2.03015 A3 2.12056 -0.00006 -0.00052 0.00095 0.00043 2.12100 A4 2.04467 -0.00011 0.00002 0.00006 0.00007 2.04475 A5 2.09705 -0.00019 -0.00008 -0.00079 -0.00089 2.09616 A6 2.14132 0.00031 0.00008 0.00089 0.00095 2.14227 A7 2.04485 -0.00019 -0.00005 0.00013 0.00006 2.04491 A8 2.14175 0.00025 0.00013 0.00027 0.00037 2.14211 A9 2.09640 -0.00006 -0.00004 -0.00017 -0.00025 2.09615 A10 2.13237 0.00003 -0.00028 -0.00014 -0.00042 2.13195 A11 2.02988 0.00008 0.00079 -0.00046 0.00032 2.03020 A12 2.12091 -0.00012 -0.00050 0.00063 0.00012 2.12103 A13 2.10594 0.00013 0.00028 0.00014 0.00042 2.10636 A14 2.12966 -0.00011 -0.00097 0.00073 -0.00024 2.12942 A15 2.04758 -0.00001 0.00069 -0.00087 -0.00018 2.04740 A16 2.10601 0.00013 0.00035 0.00000 0.00034 2.10635 A17 2.12956 -0.00010 -0.00101 0.00088 -0.00013 2.12943 A18 2.04761 -0.00002 0.00066 -0.00087 -0.00021 2.04740 A19 2.15583 -0.00008 0.00037 -0.00283 -0.00268 2.15314 A20 2.16194 -0.00015 0.00070 -0.00394 -0.00348 2.15846 A21 1.96441 0.00032 -0.00075 0.00813 0.00715 1.97156 A22 2.16494 -0.00046 0.00003 -0.00763 -0.00790 2.15704 A23 2.15376 0.00009 0.00063 0.00072 0.00105 2.15480 A24 1.96410 0.00040 -0.00098 0.00837 0.00709 1.97119 D1 -0.00931 0.00025 0.00700 0.00503 0.01203 0.00272 D2 -3.13355 -0.00008 -0.00379 -0.00429 -0.00807 3.14157 D3 3.13985 0.00004 0.00259 0.00112 0.00371 -3.13962 D4 0.01562 -0.00029 -0.00820 -0.00820 -0.01639 -0.00077 D5 0.01114 -0.00026 -0.00752 -0.00635 -0.01387 -0.00272 D6 -3.13232 -0.00022 -0.00570 -0.00544 -0.01114 3.13973 D7 -3.13841 -0.00005 -0.00289 -0.00224 -0.00512 3.13965 D8 0.00131 -0.00001 -0.00107 -0.00133 -0.00240 -0.00108 D9 -0.00127 0.00000 0.00019 0.00108 0.00128 0.00000 D10 -3.12215 -0.00032 -0.01142 -0.01166 -0.02308 3.13795 D11 3.12249 0.00033 0.01128 0.01064 0.02193 -3.13877 D12 0.00160 0.00002 -0.00034 -0.00210 -0.00243 -0.00083 D13 -3.12087 -0.00068 -0.00269 -0.02617 -0.02886 3.13346 D14 -0.01131 0.00056 -0.01209 0.03486 0.02277 0.01146 D15 0.03907 -0.00102 -0.01410 -0.03601 -0.05011 -0.01103 D16 -3.13455 0.00022 -0.02349 0.02502 0.00152 -3.13303 D17 0.01041 -0.00024 -0.00712 -0.00611 -0.01323 -0.00283 D18 -3.13782 -0.00004 -0.00325 -0.00246 -0.00571 3.13965 D19 3.13185 0.00007 0.00417 0.00629 0.01046 -3.14087 D20 -0.01638 0.00027 0.00805 0.00994 0.01798 0.00160 D21 -3.12306 -0.00098 -0.00516 -0.03575 -0.04091 3.11922 D22 -0.03333 0.00112 0.01895 -0.00056 0.01839 -0.01494 D23 0.03984 -0.00131 -0.01711 -0.04886 -0.06597 -0.02613 D24 3.12957 0.00079 0.00700 -0.01366 -0.00666 3.12291 D25 -0.00925 0.00024 0.00710 0.00517 0.01227 0.00301 D26 3.13367 0.00023 0.00625 0.00427 0.01052 -3.13900 D27 3.13932 0.00003 0.00303 0.00134 0.00436 -3.13951 D28 -0.00094 0.00001 0.00217 0.00044 0.00261 0.00166 D29 -0.00174 0.00001 0.00035 0.00119 0.00154 -0.00019 D30 -3.14154 -0.00002 -0.00138 0.00032 -0.00106 3.14058 D31 3.13859 0.00003 0.00117 0.00205 0.00321 -3.14138 D32 -0.00122 -0.00001 -0.00057 0.00118 0.00061 -0.00061 Item Value Threshold Converged? Maximum Force 0.004472 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.041648 0.001800 NO RMS Displacement 0.009611 0.001200 NO Predicted change in Energy=-1.682051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765366 2.677014 0.387126 2 6 0 0.698886 2.580363 0.519470 3 6 0 1.462880 3.856237 0.557216 4 6 0 0.689560 5.106512 0.459019 5 6 0 -0.651437 5.111941 0.336546 6 6 0 -1.400472 3.861193 0.299649 7 1 0 -1.311710 1.734097 0.362790 8 1 0 1.262814 6.033090 0.489973 9 1 0 -1.220253 6.037095 0.261792 10 1 0 -2.482358 3.929731 0.200210 11 6 0 2.799997 3.898906 0.679113 12 1 0 3.366338 4.817788 0.687517 13 1 0 3.420987 3.020479 0.772105 14 6 0 1.289740 1.376973 0.603555 15 1 0 2.357005 1.240537 0.694407 16 1 0 0.747659 0.444077 0.569721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473394 0.000000 3 C 2.526773 1.487604 0.000000 4 C 2.832745 2.526889 1.473382 0.000000 5 C 2.438116 2.875016 2.468972 1.346589 0.000000 6 C 1.346586 2.469038 2.874918 2.438125 1.458350 7 H 1.090034 2.187055 3.498518 3.922693 3.441871 8 H 3.922670 3.498601 2.187061 1.090011 2.129886 9 H 3.393048 3.962131 3.470248 2.133604 1.088600 10 H 2.133612 3.470307 3.962040 3.393061 2.183685 11 C 3.780224 2.485701 1.343340 2.441454 3.674399 12 H 4.663060 3.485629 2.136518 2.701983 4.043788 13 H 4.218024 2.769000 2.139825 3.451123 4.598756 14 C 2.441395 1.343252 2.485734 3.780287 4.217753 15 H 3.450665 2.138948 2.767701 4.216817 4.915949 16 H 2.703441 2.137434 3.486335 4.664111 4.878605 6 7 8 9 10 6 C 0.000000 7 H 2.129883 0.000000 8 H 3.441868 5.012553 0.000000 9 H 2.183680 4.305154 2.493533 0.000000 10 H 1.088606 2.493523 4.305160 2.457170 0.000000 11 C 4.217743 4.657531 2.636939 4.572572 5.304110 12 H 4.877294 5.612372 2.437374 4.764952 5.935769 13 H 4.916959 4.921456 3.716602 5.558911 6.000274 14 C 3.674364 2.636863 4.657580 5.304111 4.572525 15 H 4.598077 3.716590 4.920123 5.999241 5.558366 16 H 4.045255 2.438847 5.613271 5.937116 4.766480 11 12 13 14 15 11 C 0.000000 12 H 1.079424 0.000000 13 H 1.079773 1.800128 0.000000 14 C 2.940532 4.019765 2.696615 0.000000 15 H 2.695071 3.716924 2.075160 1.079779 0.000000 16 H 4.019938 5.099088 3.718264 1.079487 1.799969 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690515 -1.416399 0.001131 2 6 0 0.620403 -0.743807 -0.000810 3 6 0 0.620259 0.743797 -0.000864 4 6 0 -0.690669 1.416346 0.001033 5 6 0 -1.848670 0.729081 -0.000466 6 6 0 -1.848593 -0.729269 -0.000300 7 1 0 -0.674496 -2.506314 0.003076 8 1 0 -0.674740 2.506239 0.002867 9 1 0 -2.815981 1.228438 -0.001452 10 1 0 -2.815857 -1.228731 -0.000583 11 6 0 1.750190 1.470304 0.001575 12 1 0 1.762157 2.549472 -0.018610 13 1 0 2.739646 1.038282 0.017171 14 6 0 1.750286 -1.470228 0.000749 15 1 0 2.739187 -1.036727 -0.007851 16 1 0 1.763945 -2.549602 -0.006903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181199 2.3563662 1.3603234 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6767128106 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000134 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873166746828E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0035 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 0.000091431 -0.000124273 -0.000106316 2 6 -0.000324594 0.000388721 0.000827749 3 6 -0.000356331 -0.000096030 0.000444226 4 6 0.000190601 -0.000057446 -0.000597976 5 6 -0.000194979 -0.000058957 -0.000017990 6 6 -0.000038131 0.000200900 -0.000008706 7 1 -0.000036907 0.000018647 -0.000001473 8 1 -0.000030012 0.000031535 0.000001270 9 1 -0.000042400 0.000042946 0.000083649 10 1 -0.000049768 0.000011208 0.000014088 11 6 0.000274940 0.000040811 -0.000543256 12 1 0.000012449 0.000055386 0.000617013 13 1 0.000123755 -0.000077699 -0.000252804 14 6 0.000344626 -0.000311721 -0.001408682 15 1 0.000119503 -0.000128564 0.000491883 16 1 -0.000084183 0.000064536 0.000457325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408682 RMS 0.000333644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565066 RMS 0.000165477 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 DE= -1.13D-04 DEPred=-1.68D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.5676D-01 3.4643D-01 Trust test= 6.69D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.00311 0.01480 0.01663 0.01781 0.02129 Eigenvalues --- 0.02149 0.02153 0.02155 0.02155 0.02160 Eigenvalues --- 0.02363 0.04017 0.04336 0.10555 0.14748 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16182 0.21998 0.22211 0.24446 0.24937 Eigenvalues --- 0.24981 0.28482 0.32372 0.33693 0.33717 Eigenvalues --- 0.33721 0.34086 0.35937 0.37230 0.37231 Eigenvalues --- 0.37668 0.42335 0.43962 0.46277 0.46443 Eigenvalues --- 0.46501 0.73799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.07618257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75744 0.24256 Iteration 1 RMS(Cart)= 0.02070734 RMS(Int)= 0.00064723 Iteration 2 RMS(Cart)= 0.00067708 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78431 0.00010 -0.00028 0.00159 0.00131 2.78562 R2 2.54468 0.00017 0.00002 -0.00072 -0.00070 2.54398 R3 2.05987 0.00000 -0.00006 0.00004 -0.00002 2.05984 R4 2.81116 -0.00002 -0.00051 0.00216 0.00164 2.81281 R5 2.53838 0.00047 -0.00114 0.00168 0.00054 2.53892 R6 2.78429 0.00009 -0.00030 0.00153 0.00123 2.78552 R7 2.53854 0.00039 -0.00141 0.00205 0.00064 2.53919 R8 2.54468 0.00018 0.00005 -0.00073 -0.00068 2.54401 R9 2.05982 0.00001 -0.00005 0.00003 -0.00002 2.05980 R10 2.75588 -0.00010 -0.00049 0.00151 0.00102 2.75691 R11 2.05716 0.00005 0.00010 -0.00030 -0.00020 2.05695 R12 2.05717 0.00005 0.00010 -0.00033 -0.00023 2.05694 R13 2.03981 0.00006 0.00015 -0.00019 -0.00005 2.03977 R14 2.04048 0.00011 0.00008 0.00008 0.00016 2.04064 R15 2.04049 0.00018 -0.00016 0.00120 0.00104 2.04152 R16 2.03993 -0.00003 0.00042 -0.00135 -0.00093 2.03901 A1 2.13204 0.00005 0.00009 0.00051 0.00061 2.13265 A2 2.03015 0.00002 0.00000 -0.00112 -0.00112 2.02903 A3 2.12100 -0.00007 -0.00011 0.00061 0.00050 2.12150 A4 2.04475 -0.00001 -0.00002 -0.00053 -0.00054 2.04421 A5 2.09616 0.00000 0.00022 -0.00059 -0.00035 2.09581 A6 2.14227 0.00001 -0.00023 0.00109 0.00088 2.14315 A7 2.04491 -0.00004 -0.00001 -0.00056 -0.00057 2.04434 A8 2.14211 0.00003 -0.00009 0.00064 0.00058 2.14269 A9 2.09615 0.00000 0.00006 -0.00011 -0.00003 2.09613 A10 2.13195 0.00006 0.00010 0.00050 0.00061 2.13256 A11 2.03020 0.00001 -0.00008 -0.00087 -0.00094 2.02926 A12 2.12103 -0.00007 -0.00003 0.00036 0.00033 2.12136 A13 2.10636 -0.00003 -0.00010 0.00008 -0.00002 2.10634 A14 2.12942 0.00002 0.00006 0.00084 0.00090 2.13032 A15 2.04740 0.00001 0.00004 -0.00092 -0.00088 2.04652 A16 2.10635 -0.00003 -0.00008 -0.00002 -0.00010 2.10625 A17 2.12943 0.00002 0.00003 0.00094 0.00097 2.13040 A18 2.04740 0.00001 0.00005 -0.00091 -0.00087 2.04653 A19 2.15314 0.00003 0.00065 -0.00135 -0.00060 2.15254 A20 2.15846 0.00003 0.00084 -0.00201 -0.00107 2.15740 A21 1.97156 -0.00006 -0.00173 0.00323 0.00159 1.97315 A22 2.15704 0.00021 0.00192 -0.00423 -0.00224 2.15480 A23 2.15480 -0.00016 -0.00025 0.00063 0.00046 2.15526 A24 1.97119 -0.00004 -0.00172 0.00340 0.00176 1.97295 D1 0.00272 -0.00004 -0.00292 0.00443 0.00151 0.00423 D2 3.14157 0.00001 0.00196 -0.00284 -0.00089 3.14068 D3 -3.13962 0.00000 -0.00090 0.00066 -0.00024 -3.13986 D4 -0.00077 0.00004 0.00397 -0.00661 -0.00263 -0.00340 D5 -0.00272 0.00005 0.00336 -0.00532 -0.00196 -0.00468 D6 3.13973 0.00005 0.00270 -0.00471 -0.00201 3.13771 D7 3.13965 0.00002 0.00124 -0.00136 -0.00012 3.13953 D8 -0.00108 0.00001 0.00058 -0.00076 -0.00017 -0.00126 D9 0.00000 -0.00003 -0.00031 0.00025 -0.00005 -0.00005 D10 3.13795 0.00005 0.00560 -0.00955 -0.00395 3.13400 D11 -3.13877 -0.00008 -0.00532 0.00774 0.00242 -3.13636 D12 -0.00083 0.00000 0.00059 -0.00206 -0.00148 -0.00230 D13 3.13346 0.00038 0.00700 0.01504 0.02204 -3.12769 D14 0.01146 -0.00042 -0.00552 0.02909 0.02357 0.03503 D15 -0.01103 0.00043 0.01215 0.00735 0.01950 0.00847 D16 -3.13303 -0.00037 -0.00037 0.02139 0.02103 -3.11201 D17 -0.00283 0.00009 0.00321 -0.00416 -0.00095 -0.00378 D18 3.13965 0.00002 0.00139 -0.00187 -0.00048 3.13917 D19 -3.14087 0.00001 -0.00254 0.00536 0.00283 -3.13805 D20 0.00160 -0.00006 -0.00436 0.00766 0.00330 0.00490 D21 3.11922 0.00048 0.00992 0.05880 0.06872 -3.09525 D22 -0.01494 0.00018 -0.00446 0.08246 0.07800 0.06306 D23 -0.02613 0.00057 0.01600 0.04872 0.06472 0.03859 D24 3.12291 0.00027 0.00162 0.07238 0.07399 -3.08629 D25 0.00301 -0.00008 -0.00298 0.00357 0.00059 0.00361 D26 -3.13900 -0.00009 -0.00255 0.00284 0.00029 -3.13871 D27 -3.13951 -0.00001 -0.00106 0.00115 0.00010 -3.13941 D28 0.00166 -0.00002 -0.00063 0.00043 -0.00021 0.00146 D29 -0.00019 0.00001 -0.00037 0.00127 0.00089 0.00070 D30 3.14058 0.00001 0.00026 0.00069 0.00095 3.14153 D31 -3.14138 0.00002 -0.00078 0.00196 0.00118 -3.14020 D32 -0.00061 0.00002 -0.00015 0.00138 0.00123 0.00063 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.124764 0.001800 NO RMS Displacement 0.020712 0.001200 NO Predicted change in Energy=-5.094190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766146 2.677298 0.391051 2 6 0 0.698946 2.579625 0.521042 3 6 0 1.463906 3.856061 0.554160 4 6 0 0.689805 5.106465 0.454026 5 6 0 -0.650951 5.112086 0.332876 6 6 0 -1.400756 3.861055 0.300026 7 1 0 -1.312295 1.734206 0.369941 8 1 0 1.263738 6.032701 0.482079 9 1 0 -1.220278 6.036661 0.256440 10 1 0 -2.482449 3.930632 0.200537 11 6 0 2.801168 3.899476 0.677949 12 1 0 3.361072 4.819893 0.744591 13 1 0 3.427708 3.020414 0.706083 14 6 0 1.288345 1.375538 0.609828 15 1 0 2.354674 1.240908 0.719016 16 1 0 0.747785 0.443013 0.560565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474086 0.000000 3 C 2.527690 1.488473 0.000000 4 C 2.832775 2.527746 1.474032 0.000000 5 C 2.438205 2.875932 2.469652 1.346230 0.000000 6 C 1.346216 2.469749 2.875917 2.438280 1.458892 7 H 1.090022 2.186928 3.499071 3.922705 3.442212 8 H 3.922683 3.499177 2.187012 1.089999 2.129748 9 H 3.392591 3.962894 3.471094 2.133710 1.088491 10 H 2.133738 3.471198 3.962868 3.392644 2.183514 11 C 3.781766 2.487160 1.343681 2.442297 3.675135 12 H 4.663650 3.486502 2.136464 2.702262 4.043663 13 H 4.219642 2.770321 2.139604 3.451268 4.598894 14 C 2.442002 1.343540 2.487351 3.781844 4.218929 15 H 3.451130 2.138410 2.767612 4.217173 4.916189 16 H 2.704210 2.137535 3.487373 4.665029 4.879400 6 7 8 9 10 6 C 0.000000 7 H 2.129836 0.000000 8 H 3.442197 5.012543 0.000000 9 H 2.183514 4.304935 2.494245 0.000000 10 H 1.088484 2.494443 4.304866 2.455923 0.000000 11 C 4.219060 4.658738 2.636798 4.573538 5.305233 12 H 4.877706 5.612682 2.436930 4.765247 5.935783 13 H 4.917888 4.922901 3.715753 5.559109 6.001169 14 C 3.674920 2.636193 4.658980 5.305104 4.573282 15 H 4.598259 3.716431 4.920119 5.999459 5.558885 16 H 4.045630 2.438738 5.613998 5.937563 4.767339 11 12 13 14 15 11 C 0.000000 12 H 1.079399 0.000000 13 H 1.079859 1.801124 0.000000 14 C 2.943389 4.022182 2.700325 0.000000 15 H 2.696114 3.717880 2.078031 1.080327 0.000000 16 H 4.022101 5.101001 3.721042 1.078997 1.801065 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.691141 -1.416337 0.003298 2 6 0 0.620836 -0.744302 -0.000763 3 6 0 0.620877 0.744169 -0.003087 4 6 0 -0.690925 1.416434 -0.001191 5 6 0 -1.848732 0.729543 -0.001826 6 6 0 -1.848868 -0.729348 0.000068 7 1 0 -0.674623 -2.506229 0.006658 8 1 0 -0.674454 2.506308 -0.000559 9 1 0 -2.816311 1.228145 -0.003083 10 1 0 -2.816527 -1.227777 -0.000500 11 6 0 1.750752 1.471380 0.001759 12 1 0 1.761715 2.549976 0.041917 13 1 0 2.739425 1.040055 -0.049011 14 6 0 1.750227 -1.472008 0.003752 15 1 0 2.739066 -1.037030 0.013664 16 1 0 1.763553 -2.550635 -0.021145 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152479 2.3555804 1.3595811 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6494665492 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874270242421E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0035 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 0.000750706 -0.000528176 -0.000635988 2 6 -0.000269479 0.000642312 -0.000378648 3 6 -0.000653977 -0.000303011 0.001266950 4 6 0.000689295 -0.000367353 0.000831185 5 6 -0.000623405 -0.000424349 -0.000079153 6 6 0.000080236 0.000757739 0.000071013 7 1 -0.000086803 0.000027322 0.000003593 8 1 -0.000041536 0.000060227 -0.000042638 9 1 0.000001925 0.000112740 -0.000058973 10 1 -0.000110293 -0.000051033 0.000085958 11 6 -0.000280192 -0.000084479 -0.001434343 12 1 0.000182174 -0.000015499 -0.000717946 13 1 0.000003473 -0.000002526 0.001484771 14 6 0.000664906 0.000518185 -0.001478330 15 1 -0.000101042 -0.000254282 0.000028592 16 1 -0.000205989 -0.000087816 0.001053960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484771 RMS 0.000569078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332089 RMS 0.000328477 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 13 DE= 1.10D-04 DEPred=-5.09D-05 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.50D-01 DXMaxT set to 1.73D-01 ITU= -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01388 0.01479 0.01718 0.01822 0.02089 Eigenvalues --- 0.02153 0.02154 0.02155 0.02158 0.02211 Eigenvalues --- 0.02280 0.03344 0.04306 0.09185 0.14735 Eigenvalues --- 0.15983 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16157 0.21997 0.22189 0.24446 0.24939 Eigenvalues --- 0.24973 0.28488 0.32224 0.33689 0.33717 Eigenvalues --- 0.33721 0.34063 0.35652 0.37229 0.37231 Eigenvalues --- 0.37698 0.42335 0.43990 0.46304 0.46444 Eigenvalues --- 0.46519 0.71180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.43781951D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17845 0.57488 0.24667 Iteration 1 RMS(Cart)= 0.01525671 RMS(Int)= 0.00033289 Iteration 2 RMS(Cart)= 0.00034980 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78562 -0.00039 -0.00136 -0.00014 -0.00150 2.78412 R2 2.54398 0.00042 0.00060 0.00066 0.00126 2.54523 R3 2.05984 0.00002 -0.00004 0.00004 0.00000 2.05984 R4 2.81281 -0.00082 -0.00187 -0.00012 -0.00199 2.81082 R5 2.53892 -0.00003 -0.00161 0.00215 0.00055 2.53947 R6 2.78552 -0.00040 -0.00131 0.00000 -0.00132 2.78420 R7 2.53919 -0.00016 -0.00196 0.00221 0.00025 2.53944 R8 2.54401 0.00042 0.00060 0.00061 0.00121 2.54522 R9 2.05980 0.00003 -0.00004 0.00006 0.00003 2.05983 R10 2.75691 -0.00040 -0.00134 -0.00039 -0.00173 2.75518 R11 2.05695 0.00010 0.00027 0.00021 0.00048 2.05743 R12 2.05694 0.00010 0.00029 0.00022 0.00051 2.05745 R13 2.03977 0.00004 0.00019 0.00023 0.00041 2.04018 R14 2.04064 0.00004 -0.00005 0.00025 0.00020 2.04083 R15 2.04152 -0.00007 -0.00102 -0.00020 -0.00122 2.04031 R16 2.03901 0.00013 0.00119 0.00056 0.00175 2.04076 A1 2.13265 -0.00007 -0.00041 -0.00017 -0.00057 2.13208 A2 2.02903 0.00012 0.00092 0.00087 0.00180 2.03083 A3 2.12150 -0.00006 -0.00052 -0.00071 -0.00123 2.12028 A4 2.04421 0.00016 0.00042 0.00018 0.00060 2.04482 A5 2.09581 0.00008 0.00051 -0.00005 0.00048 2.09629 A6 2.14315 -0.00025 -0.00096 -0.00013 -0.00107 2.14208 A7 2.04434 0.00015 0.00045 0.00004 0.00050 2.04484 A8 2.14269 -0.00018 -0.00056 0.00008 -0.00047 2.14222 A9 2.09613 0.00003 0.00008 -0.00012 -0.00001 2.09612 A10 2.13256 -0.00005 -0.00040 -0.00010 -0.00049 2.13207 A11 2.02926 0.00010 0.00069 0.00078 0.00148 2.03074 A12 2.12136 -0.00005 -0.00030 -0.00069 -0.00099 2.12038 A13 2.10634 -0.00010 -0.00009 0.00000 -0.00008 2.10626 A14 2.13032 -0.00001 -0.00068 -0.00060 -0.00127 2.12904 A15 2.04652 0.00011 0.00076 0.00060 0.00136 2.04788 A16 2.10625 -0.00009 0.00000 0.00005 0.00005 2.10631 A17 2.13040 -0.00001 -0.00076 -0.00064 -0.00140 2.12900 A18 2.04653 0.00011 0.00076 0.00059 0.00135 2.04788 A19 2.15254 0.00006 0.00116 0.00043 0.00170 2.15424 A20 2.15740 0.00012 0.00173 0.00066 0.00251 2.15990 A21 1.97315 -0.00017 -0.00307 -0.00115 -0.00411 1.96904 A22 2.15480 0.00038 0.00379 0.00228 0.00606 2.16087 A23 2.15526 -0.00020 -0.00063 -0.00108 -0.00172 2.15354 A24 1.97295 -0.00016 -0.00319 -0.00099 -0.00419 1.96877 D1 0.00423 -0.00007 -0.00421 0.00048 -0.00373 0.00050 D2 3.14068 -0.00005 0.00272 -0.00005 0.00267 -3.13984 D3 -3.13986 0.00001 -0.00072 -0.00005 -0.00077 -3.14063 D4 -0.00340 0.00003 0.00621 -0.00058 0.00562 0.00222 D5 -0.00468 0.00010 0.00503 -0.00031 0.00472 0.00004 D6 3.13771 0.00008 0.00440 -0.00012 0.00428 -3.14119 D7 3.13953 0.00002 0.00136 0.00024 0.00161 3.14114 D8 -0.00126 0.00000 0.00073 0.00044 0.00117 -0.00009 D9 -0.00005 0.00000 -0.00027 -0.00014 -0.00041 -0.00046 D10 3.13400 0.00014 0.00894 -0.00009 0.00885 -3.14033 D11 -3.13636 -0.00002 -0.00739 0.00040 -0.00699 3.13984 D12 -0.00230 0.00012 0.00181 0.00046 0.00227 -0.00003 D13 -3.12769 0.00002 -0.01099 -0.00295 -0.01394 3.14156 D14 0.03503 -0.00092 -0.02498 -0.01637 -0.04135 -0.00632 D15 0.00847 0.00004 -0.00366 -0.00351 -0.00717 0.00130 D16 -3.11201 -0.00090 -0.01765 -0.01693 -0.03458 3.13660 D17 -0.00378 0.00004 0.00405 -0.00038 0.00367 -0.00011 D18 3.13917 0.00007 0.00180 0.00024 0.00204 3.14121 D19 -3.13805 -0.00010 -0.00490 -0.00043 -0.00533 3.13981 D20 0.00490 -0.00007 -0.00714 0.00019 -0.00696 -0.00206 D21 -3.09525 -0.00070 -0.04637 0.00123 -0.04514 -3.14038 D22 0.06306 -0.00133 -0.06862 0.00554 -0.06307 -0.00001 D23 0.03859 -0.00055 -0.03690 0.00129 -0.03561 0.00298 D24 -3.08629 -0.00118 -0.05915 0.00560 -0.05355 -3.13983 D25 0.00361 -0.00002 -0.00351 0.00057 -0.00294 0.00067 D26 -3.13871 0.00000 -0.00283 0.00045 -0.00238 -3.14109 D27 -3.13941 -0.00005 -0.00115 -0.00007 -0.00123 -3.14064 D28 0.00146 -0.00002 -0.00047 -0.00020 -0.00067 0.00079 D29 0.00070 -0.00005 -0.00111 -0.00023 -0.00134 -0.00064 D30 3.14153 -0.00004 -0.00052 -0.00041 -0.00093 3.14060 D31 -3.14020 -0.00007 -0.00176 -0.00011 -0.00187 3.14111 D32 0.00063 -0.00006 -0.00116 -0.00029 -0.00146 -0.00083 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.086884 0.001800 NO RMS Displacement 0.015251 0.001200 NO Predicted change in Energy=-1.452778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765150 2.677102 0.385690 2 6 0 0.698852 2.580681 0.519833 3 6 0 1.462640 3.856449 0.558039 4 6 0 0.689372 5.106542 0.457841 5 6 0 -0.651991 5.111981 0.336259 6 6 0 -1.400704 3.861470 0.299504 7 1 0 -1.311897 1.734470 0.359992 8 1 0 1.262122 6.033475 0.487586 9 1 0 -1.220580 6.037480 0.261967 10 1 0 -2.482846 3.929387 0.200807 11 6 0 2.800576 3.899259 0.676062 12 1 0 3.365897 4.818547 0.706015 13 1 0 3.424652 3.021151 0.752060 14 6 0 1.290568 1.376835 0.600498 15 1 0 2.356525 1.236811 0.699726 16 1 0 0.746235 0.444394 0.578331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473293 0.000000 3 C 2.526581 1.487419 0.000000 4 C 2.832493 2.526639 1.473335 0.000000 5 C 2.438009 2.875058 2.469254 1.346873 0.000000 6 C 1.346880 2.469231 2.874997 2.437969 1.457978 7 H 1.090021 2.187403 3.498581 3.922437 3.441456 8 H 3.922429 3.498585 2.187376 1.090015 2.129760 9 H 3.393356 3.962345 3.470480 2.133760 1.088743 10 H 2.133747 3.470445 3.962296 3.393335 2.183782 11 C 3.780527 2.486021 1.343813 2.441789 3.675103 12 H 4.664112 3.486522 2.137736 2.703390 4.045522 13 H 4.219839 2.770908 2.141228 3.452126 4.600379 14 C 2.441887 1.343830 2.485939 3.780542 4.218373 15 H 3.452233 2.141548 2.771572 4.220512 4.919372 16 H 2.703031 2.137612 3.486512 4.664051 4.878525 6 7 8 9 10 6 C 0.000000 7 H 2.129712 0.000000 8 H 3.441457 5.012314 0.000000 9 H 2.183775 4.305095 2.492936 0.000000 10 H 1.088753 2.492814 4.305138 2.457867 0.000000 11 C 4.218291 4.658180 2.637658 4.573091 5.304839 12 H 4.878702 5.613645 2.439186 4.766418 5.937476 13 H 4.918842 4.923836 3.717604 5.560271 6.002275 14 C 3.675181 2.637910 4.658095 5.304911 4.573174 15 H 4.600629 3.717580 4.924501 6.002811 5.560431 16 H 4.045182 2.438826 5.613572 5.937260 4.765990 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 H 1.079963 1.798946 0.000000 14 C 2.940826 4.020386 2.698344 0.000000 15 H 2.699328 3.721251 2.080266 1.079684 0.000000 16 H 4.020692 5.100211 3.720723 1.079925 1.798804 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690536 -1.416280 0.000236 2 6 0 0.620269 -0.743685 0.000486 3 6 0 0.620170 0.743734 0.000850 4 6 0 -0.690740 1.416213 0.000325 5 6 0 -1.849038 0.728891 -0.000578 6 6 0 -1.848919 -0.729087 -0.000240 7 1 0 -0.675221 -2.506193 0.000914 8 1 0 -0.675440 2.506121 0.000973 9 1 0 -2.816249 1.228755 -0.001427 10 1 0 -2.816058 -1.229112 -0.000050 11 6 0 1.750443 1.470588 -0.000323 12 1 0 1.763348 2.550129 0.001014 13 1 0 2.740815 1.039911 -0.001601 14 6 0 1.750755 -1.470237 -0.001079 15 1 0 2.741168 -1.040355 -0.001026 16 1 0 1.763209 -2.550082 0.003142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179448 2.3554643 1.3599856 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6598544465 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872929618919E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0035 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 -0.000092691 0.000105670 0.000091888 2 6 0.000324538 -0.000334707 -0.000143559 3 6 0.000411864 -0.000027001 -0.000157784 4 6 -0.000130934 0.000006678 0.000083884 5 6 0.000160547 0.000126708 0.000018533 6 6 -0.000041698 -0.000203875 0.000003662 7 1 0.000022826 -0.000011616 -0.000018443 8 1 0.000015396 -0.000007942 -0.000024350 9 1 -0.000010704 -0.000034092 0.000002384 10 1 0.000030455 0.000026419 -0.000017478 11 6 -0.000119668 0.000053623 0.000108961 12 1 -0.000142028 0.000018817 -0.000065627 13 1 -0.000139656 -0.000066258 -0.000005130 14 6 -0.000406123 -0.000052693 0.000433149 15 1 0.000110246 0.000193852 -0.000094767 16 1 0.000007632 0.000206419 -0.000215324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433149 RMS 0.000155264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430904 RMS 0.000095616 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 13 14 DE= -1.34D-04 DEPred=-1.45D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.9131D-01 3.5207D-01 Trust test= 9.23D-01 RLast= 1.17D-01 DXMaxT set to 2.91D-01 ITU= 1 -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01474 0.01639 0.01796 0.01818 0.02112 Eigenvalues --- 0.02152 0.02153 0.02155 0.02159 0.02236 Eigenvalues --- 0.02367 0.04206 0.04360 0.09369 0.14551 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16143 0.21998 0.22218 0.24445 0.24965 Eigenvalues --- 0.24982 0.28538 0.32535 0.33686 0.33717 Eigenvalues --- 0.33721 0.34142 0.35498 0.37226 0.37231 Eigenvalues --- 0.37716 0.42334 0.44032 0.46345 0.46443 Eigenvalues --- 0.46532 0.74424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.48839892D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65616 0.07366 0.23555 0.03462 Iteration 1 RMS(Cart)= 0.00111621 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78412 0.00002 0.00012 0.00013 0.00025 2.78438 R2 2.54523 -0.00010 -0.00024 -0.00001 -0.00025 2.54499 R3 2.05984 0.00000 0.00000 0.00002 0.00002 2.05986 R4 2.81082 -0.00002 0.00017 -0.00004 0.00013 2.81094 R5 2.53947 -0.00043 -0.00050 -0.00002 -0.00051 2.53896 R6 2.78420 0.00001 0.00008 0.00009 0.00017 2.78437 R7 2.53944 -0.00040 -0.00046 0.00004 -0.00043 2.53901 R8 2.54522 -0.00010 -0.00023 0.00000 -0.00023 2.54499 R9 2.05983 0.00000 -0.00001 0.00003 0.00002 2.05985 R10 2.75518 0.00010 0.00025 0.00021 0.00046 2.75564 R11 2.05743 -0.00002 -0.00009 -0.00003 -0.00012 2.05730 R12 2.05745 -0.00003 -0.00010 -0.00004 -0.00014 2.05730 R13 2.04018 -0.00006 -0.00011 -0.00010 -0.00021 2.03998 R14 2.04083 -0.00003 -0.00010 0.00004 -0.00006 2.04077 R15 2.04031 0.00007 0.00011 0.00043 0.00055 2.04085 R16 2.04076 -0.00018 -0.00029 -0.00055 -0.00084 2.03992 A1 2.13208 0.00000 0.00004 0.00005 0.00010 2.13217 A2 2.03083 -0.00003 -0.00032 -0.00013 -0.00045 2.03038 A3 2.12028 0.00002 0.00027 0.00008 0.00035 2.12063 A4 2.04482 0.00000 -0.00007 0.00001 -0.00005 2.04476 A5 2.09629 -0.00003 -0.00004 -0.00008 -0.00012 2.09617 A6 2.14208 0.00003 0.00010 0.00008 0.00018 2.14226 A7 2.04484 0.00000 -0.00002 -0.00004 -0.00005 2.04479 A8 2.14222 0.00001 -0.00001 0.00001 0.00000 2.14223 A9 2.09612 0.00000 0.00002 0.00003 0.00005 2.09617 A10 2.13207 0.00001 0.00002 0.00007 0.00009 2.13215 A11 2.03074 -0.00002 -0.00027 -0.00007 -0.00034 2.03040 A12 2.12038 0.00001 0.00025 0.00000 0.00025 2.12063 A13 2.10626 0.00000 0.00002 -0.00003 -0.00001 2.10625 A14 2.12904 0.00003 0.00020 0.00023 0.00043 2.12947 A15 2.04788 -0.00003 -0.00022 -0.00019 -0.00042 2.04746 A16 2.10631 -0.00001 0.00000 -0.00006 -0.00007 2.10624 A17 2.12900 0.00003 0.00023 0.00026 0.00048 2.12948 A18 2.04788 -0.00003 -0.00022 -0.00019 -0.00042 2.04747 A19 2.15424 -0.00008 -0.00033 -0.00046 -0.00077 2.15347 A20 2.15990 -0.00011 -0.00045 -0.00067 -0.00110 2.15880 A21 1.96904 0.00020 0.00074 0.00112 0.00187 1.97091 A22 2.16087 -0.00020 -0.00121 -0.00109 -0.00227 2.15860 A23 2.15354 -0.00002 0.00043 -0.00020 0.00025 2.15379 A24 1.96877 0.00022 0.00072 0.00129 0.00203 1.97080 D1 0.00050 0.00000 0.00046 -0.00025 0.00021 0.00071 D2 -3.13984 -0.00001 -0.00040 -0.00048 -0.00088 -3.14071 D3 -3.14063 -0.00001 0.00020 -0.00046 -0.00026 -3.14089 D4 0.00222 -0.00002 -0.00065 -0.00069 -0.00135 0.00088 D5 0.00004 -0.00001 -0.00061 0.00014 -0.00047 -0.00044 D6 -3.14119 -0.00002 -0.00054 -0.00012 -0.00066 3.14134 D7 3.14114 0.00000 -0.00034 0.00037 0.00002 3.14116 D8 -0.00009 0.00000 -0.00027 0.00011 -0.00016 -0.00025 D9 -0.00046 0.00001 0.00011 -0.00002 0.00009 -0.00037 D10 -3.14033 -0.00002 -0.00118 -0.00024 -0.00142 3.14143 D11 3.13984 0.00002 0.00099 0.00021 0.00121 3.14104 D12 -0.00003 -0.00001 -0.00030 -0.00001 -0.00030 -0.00034 D13 3.14156 -0.00008 -0.00016 -0.00012 -0.00028 3.14128 D14 -0.00632 0.00018 0.00706 -0.00096 0.00610 -0.00022 D15 0.00130 -0.00009 -0.00107 -0.00036 -0.00143 -0.00013 D16 3.13660 0.00017 0.00616 -0.00121 0.00495 3.14155 D17 -0.00011 -0.00002 -0.00055 0.00042 -0.00012 -0.00023 D18 3.14121 0.00000 -0.00037 0.00051 0.00014 3.14135 D19 3.13981 0.00002 0.00071 0.00064 0.00135 3.14115 D20 -0.00206 0.00003 0.00088 0.00073 0.00161 -0.00045 D21 -3.14038 -0.00003 -0.00163 0.00045 -0.00118 -3.14157 D22 -0.00001 0.00001 -0.00002 -0.00011 -0.00014 -0.00015 D23 0.00298 -0.00006 -0.00296 0.00022 -0.00273 0.00025 D24 -3.13983 -0.00002 -0.00135 -0.00034 -0.00169 -3.14152 D25 0.00067 0.00001 0.00043 -0.00056 -0.00013 0.00054 D26 -3.14109 0.00001 0.00038 -0.00046 -0.00008 -3.14117 D27 -3.14064 -0.00001 0.00024 -0.00065 -0.00040 -3.14104 D28 0.00079 -0.00001 0.00020 -0.00055 -0.00036 0.00043 D29 -0.00064 0.00001 0.00017 0.00027 0.00044 -0.00021 D30 3.14060 0.00001 0.00010 0.00052 0.00062 3.14121 D31 3.14111 0.00000 0.00021 0.00018 0.00039 3.14150 D32 -0.00083 0.00001 0.00015 0.00042 0.00057 -0.00026 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-2.431419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765194 2.677061 0.386173 2 6 0 0.698984 2.580475 0.519756 3 6 0 1.462907 3.856257 0.557448 4 6 0 0.689556 5.106421 0.457464 5 6 0 -0.651733 5.111976 0.336396 6 6 0 -1.400671 3.861310 0.299816 7 1 0 -1.311627 1.734231 0.360633 8 1 0 1.262659 6.033163 0.486718 9 1 0 -1.220635 6.037222 0.262322 10 1 0 -2.482688 3.929742 0.200937 11 6 0 2.800526 3.899033 0.676503 12 1 0 3.365247 4.818610 0.704960 13 1 0 3.423455 3.020269 0.753842 14 6 0 1.290210 1.376772 0.601603 15 1 0 2.356793 1.238893 0.700246 16 1 0 0.746483 0.444597 0.575394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473428 0.000000 3 C 2.526712 1.487487 0.000000 4 C 2.832520 2.526731 1.473424 0.000000 5 C 2.438065 2.875161 2.469290 1.346753 0.000000 6 C 1.346750 2.469304 2.875149 2.438073 1.458221 7 H 1.090032 2.187236 3.498538 3.922470 3.441686 8 H 3.922463 3.498554 2.187241 1.090025 2.129807 9 H 3.393148 3.962362 3.470606 2.133847 1.088677 10 H 2.133848 3.470620 3.962350 3.393156 2.183671 11 C 3.780458 2.485889 1.343588 2.441712 3.674914 12 H 4.663518 3.486045 2.137003 2.702483 4.044506 13 H 4.218738 2.769649 2.140372 3.451676 4.599636 14 C 2.441689 1.343558 2.485884 3.780455 4.218201 15 H 3.451633 2.140269 2.769480 4.218577 4.917762 16 H 2.702752 2.137131 3.486117 4.663663 4.878171 6 7 8 9 10 6 C 0.000000 7 H 2.129811 0.000000 8 H 3.441686 5.012351 0.000000 9 H 2.183669 4.305076 2.493415 0.000000 10 H 1.088678 2.493422 4.305075 2.457238 0.000000 11 C 4.218219 4.657890 2.637341 4.573089 5.304663 12 H 4.877965 5.612940 2.437960 4.765634 5.936537 13 H 4.917894 4.922347 3.717247 5.559781 6.001280 14 C 3.674894 2.637308 4.657889 5.304644 4.573067 15 H 4.599561 3.717257 4.922169 6.001145 5.559726 16 H 4.044768 2.438256 5.613054 5.936752 4.765920 11 12 13 14 15 11 C 0.000000 12 H 1.079510 0.000000 13 H 1.079929 1.799946 0.000000 14 C 2.940827 4.020287 2.697219 0.000000 15 H 2.697000 3.719055 2.077003 1.079973 0.000000 16 H 4.020255 5.099677 3.719155 1.079480 1.799888 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690617 -1.416261 0.000428 2 6 0 0.620381 -0.743749 0.000124 3 6 0 0.620364 0.743739 0.000186 4 6 0 -0.690627 1.416258 0.000059 5 6 0 -1.848883 0.729101 -0.000371 6 6 0 -1.848880 -0.729121 -0.000058 7 1 0 -0.674933 -2.506180 0.001067 8 1 0 -0.674958 2.506171 0.000344 9 1 0 -2.816206 1.228606 -0.000850 10 1 0 -2.816200 -1.228632 -0.000067 11 6 0 1.750485 1.470413 0.000110 12 1 0 1.762611 2.549854 0.000178 13 1 0 2.740328 1.038605 0.000131 14 6 0 1.750471 -1.470414 -0.000392 15 1 0 2.740271 -1.038398 -0.000919 16 1 0 1.762932 -2.549823 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180382 2.3557549 1.3600989 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6667357176 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905192358E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0035 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 0.000011958 0.000001911 0.000006164 2 6 -0.000021631 0.000037155 -0.000003674 3 6 -0.000002765 -0.000021128 -0.000009927 4 6 -0.000001768 -0.000018278 0.000002531 5 6 0.000001210 -0.000018684 0.000001050 6 6 0.000017719 0.000010011 0.000003040 7 1 -0.000009742 0.000007589 -0.000008530 8 1 -0.000008979 0.000007169 -0.000010498 9 1 0.000002124 0.000006740 0.000006175 10 1 -0.000004098 -0.000005528 0.000000290 11 6 0.000006105 0.000027322 0.000016795 12 1 -0.000009214 0.000003266 -0.000005643 13 1 -0.000002953 -0.000018319 -0.000002516 14 6 0.000046088 -0.000036871 0.000002998 15 1 0.000003788 0.000005505 0.000005642 16 1 -0.000027841 0.000012142 -0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046088 RMS 0.000014699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037325 RMS 0.000009562 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 13 14 15 DE= -2.44D-06 DEPred=-2.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.8992D-01 3.0920D-02 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 2.91D-01 ITU= 1 1 -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01474 0.01647 0.01790 0.01816 0.02076 Eigenvalues --- 0.02152 0.02153 0.02155 0.02159 0.02237 Eigenvalues --- 0.02392 0.04196 0.04388 0.09515 0.14261 Eigenvalues --- 0.15939 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16125 0.21998 0.22172 0.24440 0.24913 Eigenvalues --- 0.24980 0.28665 0.32601 0.33689 0.33717 Eigenvalues --- 0.33721 0.34143 0.35486 0.37218 0.37233 Eigenvalues --- 0.37726 0.42334 0.44076 0.46390 0.46445 Eigenvalues --- 0.46568 0.74623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.63473290D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04472 -0.03021 -0.00273 -0.00927 -0.00251 Iteration 1 RMS(Cart)= 0.00016847 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78438 0.00000 0.00001 -0.00003 -0.00003 2.78435 R2 2.54499 -0.00001 0.00000 -0.00002 -0.00002 2.54497 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81094 -0.00001 0.00000 -0.00006 -0.00005 2.81089 R5 2.53896 0.00003 0.00000 0.00009 0.00009 2.53905 R6 2.78437 -0.00001 0.00001 -0.00004 -0.00003 2.78434 R7 2.53901 0.00000 0.00001 -0.00004 -0.00003 2.53898 R8 2.54499 -0.00002 0.00000 -0.00003 -0.00003 2.54497 R9 2.05985 0.00000 0.00000 0.00000 0.00001 2.05985 R10 2.75564 -0.00002 0.00001 -0.00007 -0.00006 2.75558 R11 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R12 2.05730 0.00000 0.00000 0.00002 0.00001 2.05732 R13 2.03998 0.00000 -0.00001 -0.00001 -0.00001 2.03997 R14 2.04077 0.00001 0.00000 0.00003 0.00003 2.04080 R15 2.04085 0.00000 0.00002 -0.00001 0.00002 2.04087 R16 2.03992 0.00000 -0.00003 0.00002 -0.00001 2.03992 A1 2.13217 0.00000 0.00000 0.00001 0.00001 2.13219 A2 2.03038 0.00001 -0.00001 0.00010 0.00009 2.03047 A3 2.12063 -0.00002 0.00000 -0.00011 -0.00010 2.12053 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A6 2.14226 0.00001 0.00001 0.00004 0.00004 2.14230 A7 2.04479 -0.00001 0.00000 -0.00002 -0.00002 2.04477 A8 2.14223 0.00002 0.00000 0.00006 0.00006 2.14229 A9 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A10 2.13215 0.00001 0.00000 0.00002 0.00003 2.13218 A11 2.03040 0.00001 0.00000 0.00008 0.00008 2.03048 A12 2.12063 -0.00002 0.00000 -0.00011 -0.00010 2.12052 A13 2.10625 0.00000 0.00000 -0.00001 -0.00001 2.10624 A14 2.12947 -0.00001 0.00001 -0.00005 -0.00004 2.12944 A15 2.04746 0.00001 -0.00001 0.00006 0.00005 2.04751 A16 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.12948 -0.00001 0.00001 -0.00005 -0.00004 2.12944 A18 2.04747 0.00001 -0.00001 0.00006 0.00005 2.04751 A19 2.15347 0.00000 -0.00002 -0.00002 -0.00005 2.15342 A20 2.15880 -0.00001 -0.00003 -0.00006 -0.00010 2.15870 A21 1.97091 0.00002 0.00006 0.00008 0.00014 1.97106 A22 2.15860 0.00001 -0.00006 0.00012 0.00006 2.15866 A23 2.15379 -0.00004 -0.00001 -0.00026 -0.00027 2.15352 A24 1.97080 0.00002 0.00007 0.00014 0.00021 1.97100 D1 0.00071 0.00000 0.00000 -0.00021 -0.00020 0.00051 D2 -3.14071 0.00000 -0.00003 -0.00021 -0.00024 -3.14095 D3 -3.14089 0.00000 -0.00002 -0.00018 -0.00019 -3.14108 D4 0.00088 0.00000 -0.00005 -0.00018 -0.00023 0.00064 D5 -0.00044 0.00000 -0.00001 0.00017 0.00016 -0.00028 D6 3.14134 0.00000 -0.00002 0.00014 0.00012 3.14146 D7 3.14116 0.00000 0.00001 0.00014 0.00015 3.14131 D8 -0.00025 0.00000 0.00000 0.00011 0.00011 -0.00014 D9 -0.00037 0.00000 0.00000 0.00004 0.00004 -0.00033 D10 3.14143 0.00000 -0.00004 -0.00005 -0.00009 3.14134 D11 3.14104 0.00000 0.00004 0.00005 0.00009 3.14113 D12 -0.00034 0.00000 0.00000 -0.00004 -0.00005 -0.00038 D13 3.14128 0.00000 -0.00003 0.00022 0.00020 3.14147 D14 -0.00022 0.00000 0.00001 0.00017 0.00018 -0.00004 D15 -0.00013 0.00000 -0.00006 0.00022 0.00015 0.00002 D16 3.14155 0.00000 -0.00003 0.00017 0.00014 -3.14150 D17 -0.00023 0.00000 0.00000 0.00016 0.00016 -0.00007 D18 3.14135 0.00000 0.00002 0.00014 0.00016 3.14151 D19 3.14115 0.00001 0.00004 0.00025 0.00029 3.14145 D20 -0.00045 0.00001 0.00005 0.00024 0.00029 -0.00016 D21 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D22 -0.00015 0.00000 0.00004 0.00005 0.00009 -0.00006 D23 0.00025 0.00000 -0.00004 -0.00019 -0.00024 0.00001 D24 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D25 0.00054 0.00000 -0.00001 -0.00021 -0.00022 0.00032 D26 -3.14117 0.00000 -0.00001 -0.00021 -0.00022 -3.14139 D27 -3.14104 0.00000 -0.00002 -0.00019 -0.00022 -3.14126 D28 0.00043 0.00000 -0.00002 -0.00019 -0.00021 0.00022 D29 -0.00021 0.00000 0.00001 0.00005 0.00006 -0.00015 D30 3.14121 0.00000 0.00002 0.00007 0.00009 3.14131 D31 3.14150 0.00000 0.00001 0.00004 0.00005 3.14156 D32 -0.00026 0.00000 0.00002 0.00007 0.00009 -0.00018 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.490412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1646 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3324 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1561 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1015 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.7423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1579 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7406 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.1016 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1635 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3335 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6792 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0098 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.311 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6787 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0102 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3111 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.3848 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.6901 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9251 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.6786 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.4031 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0407 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9495 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9597 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 0.0501 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.025 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9854 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9754 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0143 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0213 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9909 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 179.9686 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0192 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 179.982 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -0.0128 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) -0.0076 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -180.0025 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0133 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.986 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.9749 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -0.0258 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 180.0015 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -0.0085 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) 0.0141 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) -179.9959 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0308 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9761 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9685 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0247 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0118 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9783 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9948 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765194 2.677061 0.386173 2 6 0 0.698984 2.580475 0.519756 3 6 0 1.462907 3.856257 0.557448 4 6 0 0.689556 5.106421 0.457464 5 6 0 -0.651733 5.111976 0.336396 6 6 0 -1.400671 3.861310 0.299816 7 1 0 -1.311627 1.734231 0.360633 8 1 0 1.262659 6.033163 0.486718 9 1 0 -1.220635 6.037222 0.262322 10 1 0 -2.482688 3.929742 0.200937 11 6 0 2.800526 3.899033 0.676503 12 1 0 3.365247 4.818610 0.704960 13 1 0 3.423455 3.020269 0.753842 14 6 0 1.290210 1.376772 0.601603 15 1 0 2.356793 1.238893 0.700246 16 1 0 0.746483 0.444597 0.575394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473428 0.000000 3 C 2.526712 1.487487 0.000000 4 C 2.832520 2.526731 1.473424 0.000000 5 C 2.438065 2.875161 2.469290 1.346753 0.000000 6 C 1.346750 2.469304 2.875149 2.438073 1.458221 7 H 1.090032 2.187236 3.498538 3.922470 3.441686 8 H 3.922463 3.498554 2.187241 1.090025 2.129807 9 H 3.393148 3.962362 3.470606 2.133847 1.088677 10 H 2.133848 3.470620 3.962350 3.393156 2.183671 11 C 3.780458 2.485889 1.343588 2.441712 3.674914 12 H 4.663518 3.486045 2.137003 2.702483 4.044506 13 H 4.218738 2.769649 2.140372 3.451676 4.599636 14 C 2.441689 1.343558 2.485884 3.780455 4.218201 15 H 3.451633 2.140269 2.769480 4.218577 4.917762 16 H 2.702752 2.137131 3.486117 4.663663 4.878171 6 7 8 9 10 6 C 0.000000 7 H 2.129811 0.000000 8 H 3.441686 5.012351 0.000000 9 H 2.183669 4.305076 2.493415 0.000000 10 H 1.088678 2.493422 4.305075 2.457238 0.000000 11 C 4.218219 4.657890 2.637341 4.573089 5.304663 12 H 4.877965 5.612940 2.437960 4.765634 5.936537 13 H 4.917894 4.922347 3.717247 5.559781 6.001280 14 C 3.674894 2.637308 4.657889 5.304644 4.573067 15 H 4.599561 3.717257 4.922169 6.001145 5.559726 16 H 4.044768 2.438256 5.613054 5.936752 4.765920 11 12 13 14 15 11 C 0.000000 12 H 1.079510 0.000000 13 H 1.079929 1.799946 0.000000 14 C 2.940827 4.020287 2.697219 0.000000 15 H 2.697000 3.719055 2.077003 1.079973 0.000000 16 H 4.020255 5.099677 3.719155 1.079480 1.799888 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690617 -1.416261 0.000428 2 6 0 0.620381 -0.743749 0.000124 3 6 0 0.620364 0.743739 0.000186 4 6 0 -0.690627 1.416258 0.000059 5 6 0 -1.848883 0.729101 -0.000371 6 6 0 -1.848880 -0.729121 -0.000058 7 1 0 -0.674933 -2.506180 0.001067 8 1 0 -0.674958 2.506171 0.000344 9 1 0 -2.816206 1.228606 -0.000850 10 1 0 -2.816200 -1.228632 -0.000067 11 6 0 1.750485 1.470413 0.000110 12 1 0 1.762611 2.549854 0.000178 13 1 0 2.740328 1.038605 0.000131 14 6 0 1.750471 -1.470414 -0.000392 15 1 0 2.740271 -1.038398 -0.000919 16 1 0 1.762932 -2.549823 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180382 2.3557549 1.3600989 ********************************************************************** 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169417 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937868 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937873 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138149 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849259 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841797 0.000000 0.000000 0.000000 14 C 0.000000 4.366043 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.169417 2 C 0.062132 3 C 0.062127 4 C -0.169429 5 C -0.138133 6 C -0.138149 7 H 0.150741 8 H 0.150741 9 H 0.146125 10 H 0.146127 11 C -0.366035 12 H 0.156400 13 H 0.158203 14 C -0.366043 15 H 0.158200 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018676 2 C 0.062132 3 C 0.062127 4 C -0.018689 5 C 0.007993 6 C 0.007979 11 C -0.051432 14 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2466 Y= 0.0001 Z= 0.0000 Tot= 0.2466 N-N= 1.866667357176D+02 E-N=-3.231305181172D+02 KE=-2.480822737125D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8|CEJ15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7651939837,2.6770609804,0.3861731188|C,0.6989837428 ,2.5804750285,0.5197557469|C,1.4629068524,3.8562569446,0.5574476432|C, 0.6895558989,5.1064207976,0.4574636092|C,-0.6517329559,5.1119755579,0. 3363958079|C,-1.4006712867,3.8613104319,0.2998164814|H,-1.3116265728,1 .7342311932,0.3606332052|H,1.2626588947,6.0331632053,0.4867179723|H,-1 .2206352538,6.0372224686,0.262321655|H,-2.4826876284,3.9297420565,0.20 09365245|C,2.8005260572,3.8990330226,0.6765028322|H,3.3652471258,4.818 6097586,0.7049602792|H,3.4234545726,3.0202693362,0.7538418548|C,1.2902 097186,1.3767724262,0.6016027703|H,2.3567933888,1.2388930494,0.7002457 265|H,0.7464826294,0.4445968324,0.5753944724||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0872905|RMSD=4.198e-009|RMSF=1.470e-005|Dipole=-0.0827 635,0.0498551,-0.0086285|PG=C01 [X(C8H8)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:22:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7651939837,2.6770609804,0.3861731188 C,0,0.6989837428,2.5804750285,0.5197557469 C,0,1.4629068524,3.8562569446,0.5574476432 C,0,0.6895558989,5.1064207976,0.4574636092 C,0,-0.6517329559,5.1119755579,0.3363958079 C,0,-1.4006712867,3.8613104319,0.2998164814 H,0,-1.3116265728,1.7342311932,0.3606332052 H,0,1.2626588947,6.0331632053,0.4867179723 H,0,-1.2206352538,6.0372224686,0.262321655 H,0,-2.4826876284,3.9297420565,0.2009365245 C,0,2.8005260572,3.8990330226,0.6765028322 H,0,3.3652471258,4.8186097586,0.7049602792 H,0,3.4234545726,3.0202693362,0.7538418548 C,0,1.2902097186,1.3767724262,0.6016027703 H,0,2.3567933888,1.2388930494,0.7002457265 H,0,0.7464826294,0.4445968324,0.5753944724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1646 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3324 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1561 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1015 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.7423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1579 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.7406 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1016 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1635 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3335 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6792 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0098 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.311 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6787 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0102 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3111 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.3848 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.6901 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9251 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.6786 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.4031 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9495 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9597 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 0.0501 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.025 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9854 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9754 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0143 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0213 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9909 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 179.9686 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0192 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 179.982 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -0.0128 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) -0.0076 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 179.9975 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0133 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.986 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 179.9749 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -0.0258 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) -179.9985 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -0.0085 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) 0.0141 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,13) -179.9959 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0308 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9761 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9685 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0247 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0118 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9783 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9948 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0151 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765194 2.677061 0.386173 2 6 0 0.698984 2.580475 0.519756 3 6 0 1.462907 3.856257 0.557448 4 6 0 0.689556 5.106421 0.457464 5 6 0 -0.651733 5.111976 0.336396 6 6 0 -1.400671 3.861310 0.299816 7 1 0 -1.311627 1.734231 0.360633 8 1 0 1.262659 6.033163 0.486718 9 1 0 -1.220635 6.037222 0.262322 10 1 0 -2.482688 3.929742 0.200937 11 6 0 2.800526 3.899033 0.676503 12 1 0 3.365247 4.818610 0.704960 13 1 0 3.423455 3.020269 0.753842 14 6 0 1.290210 1.376772 0.601603 15 1 0 2.356793 1.238893 0.700246 16 1 0 0.746483 0.444597 0.575394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473428 0.000000 3 C 2.526712 1.487487 0.000000 4 C 2.832520 2.526731 1.473424 0.000000 5 C 2.438065 2.875161 2.469290 1.346753 0.000000 6 C 1.346750 2.469304 2.875149 2.438073 1.458221 7 H 1.090032 2.187236 3.498538 3.922470 3.441686 8 H 3.922463 3.498554 2.187241 1.090025 2.129807 9 H 3.393148 3.962362 3.470606 2.133847 1.088677 10 H 2.133848 3.470620 3.962350 3.393156 2.183671 11 C 3.780458 2.485889 1.343588 2.441712 3.674914 12 H 4.663518 3.486045 2.137003 2.702483 4.044506 13 H 4.218738 2.769649 2.140372 3.451676 4.599636 14 C 2.441689 1.343558 2.485884 3.780455 4.218201 15 H 3.451633 2.140269 2.769480 4.218577 4.917762 16 H 2.702752 2.137131 3.486117 4.663663 4.878171 6 7 8 9 10 6 C 0.000000 7 H 2.129811 0.000000 8 H 3.441686 5.012351 0.000000 9 H 2.183669 4.305076 2.493415 0.000000 10 H 1.088678 2.493422 4.305075 2.457238 0.000000 11 C 4.218219 4.657890 2.637341 4.573089 5.304663 12 H 4.877965 5.612940 2.437960 4.765634 5.936537 13 H 4.917894 4.922347 3.717247 5.559781 6.001280 14 C 3.674894 2.637308 4.657889 5.304644 4.573067 15 H 4.599561 3.717257 4.922169 6.001145 5.559726 16 H 4.044768 2.438256 5.613054 5.936752 4.765920 11 12 13 14 15 11 C 0.000000 12 H 1.079510 0.000000 13 H 1.079929 1.799946 0.000000 14 C 2.940827 4.020287 2.697219 0.000000 15 H 2.697000 3.719055 2.077003 1.079973 0.000000 16 H 4.020255 5.099677 3.719155 1.079480 1.799888 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.690617 -1.416261 0.000428 2 6 0 0.620381 -0.743749 0.000124 3 6 0 0.620364 0.743739 0.000186 4 6 0 -0.690627 1.416258 0.000059 5 6 0 -1.848883 0.729101 -0.000371 6 6 0 -1.848880 -0.729121 -0.000058 7 1 0 -0.674933 -2.506180 0.001067 8 1 0 -0.674958 2.506171 0.000344 9 1 0 -2.816206 1.228606 -0.000850 10 1 0 -2.816200 -1.228632 -0.000067 11 6 0 1.750485 1.470413 0.000110 12 1 0 1.762611 2.549854 0.000178 13 1 0 2.740328 1.038605 0.000131 14 6 0 1.750471 -1.470414 -0.000392 15 1 0 2.740271 -1.038398 -0.000919 16 1 0 1.762932 -2.549823 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180382 2.3557549 1.3600989 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6667357176 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Reagent\XYLYLENE_opt_PM6.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=898255. 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) = 0.872905192347E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169417 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937868 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937873 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138149 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849259 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841797 0.000000 0.000000 0.000000 14 C 0.000000 4.366043 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.169417 2 C 0.062132 3 C 0.062127 4 C -0.169429 5 C -0.138133 6 C -0.138149 7 H 0.150741 8 H 0.150741 9 H 0.146125 10 H 0.146127 11 C -0.366035 12 H 0.156400 13 H 0.158203 14 C -0.366043 15 H 0.158200 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018676 2 C 0.062132 3 C 0.062127 4 C -0.018689 5 C 0.007993 6 C 0.007979 11 C -0.051432 14 C -0.051434 APT charges: 1 1 C -0.193713 2 C 0.072291 3 C 0.072276 4 C -0.193741 5 C -0.153108 6 C -0.153157 7 H 0.172887 8 H 0.172887 9 H 0.178362 10 H 0.178365 11 C -0.463378 12 H 0.221128 13 H 0.165556 14 C -0.463391 15 H 0.165527 16 H 0.221161 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020826 2 C 0.072291 3 C 0.072276 4 C -0.020854 5 C 0.025254 6 C 0.025209 11 C -0.076694 14 C -0.076703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2466 Y= 0.0001 Z= 0.0000 Tot= 0.2466 N-N= 1.866667357176D+02 E-N=-3.231305181188D+02 KE=-2.480822737099D+01 Exact polarizability: 107.319 0.001 101.891 0.001 0.004 13.023 Approx polarizability: 84.769 0.001 65.476 0.003 0.001 8.422 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 --- -0.3484 -0.1893 -0.0031 1.1290 2.1094 2.7578 Low frequencies --- 5.5485 194.4543 337.1340 Diagonal vibrational polarizability: 2.6910007 2.6605269 10.8005539 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 -- 5.4799 194.4543 337.1340 Red. masses -- 3.1293 3.1733 2.5153 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2674 410.9338 419.8204 Red. masses -- 2.0938 2.2749 2.9201 Frc consts -- 0.1841 0.2263 0.3032 IR Inten -- 0.0000 9.3189 2.1010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 13 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5170 553.9449 576.3632 Red. masses -- 4.7298 6.8547 1.0733 Frc consts -- 0.6248 1.2393 0.2101 IR Inten -- 0.4046 0.8628 12.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 13 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 16 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9057 707.7379 805.4696 Red. masses -- 1.1189 2.6661 1.2630 Frc consts -- 0.2333 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6006 836.6233 895.7840 Red. masses -- 5.9969 3.4504 1.5249 Frc consts -- 2.3619 1.4229 0.7209 IR Inten -- 1.9302 0.7506 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 13 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 14 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 15 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4269 954.1388 958.9041 Red. masses -- 1.5684 1.5648 1.4496 Frc consts -- 0.8365 0.8393 0.7853 IR Inten -- 5.9367 2.6801 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 2 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 3 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 5 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 6 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 8 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 9 1 -0.08 -0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 10 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7531 1029.2070 1036.7957 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0004 187.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0848 1163.5834 1194.5331 Red. masses -- 1.8785 1.4191 1.0639 Frc consts -- 1.3370 1.1320 0.8944 IR Inten -- 3.3484 16.1366 3.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 2 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 5 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 13 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0598 1314.9421 1330.0846 Red. masses -- 1.3564 1.2501 1.1720 Frc consts -- 1.2851 1.2735 1.2216 IR Inten -- 0.0113 7.4035 33.2047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 2 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 5 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 10 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6238 1378.0830 1414.8533 Red. masses -- 1.5154 1.7717 6.0132 Frc consts -- 1.6384 1.9824 7.0921 IR Inten -- 2.0698 4.0680 23.3341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 2 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 4 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 5 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 6 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 7 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 8 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 9 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 10 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 12 1 0.34 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 13 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 14 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7388 1748.5947 1748.7220 Red. masses -- 10.1072 9.6820 9.5134 Frc consts -- 17.5300 17.4418 17.1406 IR Inten -- 0.3036 1.2638 0.9712 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 -0.03 -0.01 0.00 0.23 -0.13 0.00 2 6 -0.14 0.08 0.00 0.19 -0.19 0.00 0.44 -0.30 0.00 3 6 -0.14 -0.08 0.00 0.46 0.35 0.00 -0.13 -0.04 0.00 4 6 0.40 0.18 0.00 0.16 0.11 0.00 -0.17 -0.07 0.00 5 6 -0.31 -0.30 0.00 -0.21 -0.16 0.00 0.18 0.08 0.00 6 6 -0.31 0.30 0.00 0.01 0.03 0.00 -0.27 0.17 0.00 7 1 -0.04 -0.17 0.00 0.09 -0.02 0.00 0.08 -0.13 0.00 8 1 -0.04 0.17 0.00 0.12 0.11 0.00 0.02 -0.07 0.00 9 1 -0.22 -0.05 0.00 -0.09 0.08 0.00 0.00 -0.17 0.00 10 1 -0.22 0.05 0.00 -0.06 0.08 0.00 -0.07 -0.17 0.00 11 6 0.07 0.06 0.00 -0.40 -0.26 0.00 0.12 0.06 0.00 12 1 0.01 0.06 0.00 -0.01 -0.25 0.00 -0.04 0.07 0.00 13 1 0.03 -0.01 0.00 -0.23 0.13 0.00 0.07 -0.04 0.00 14 6 0.07 -0.06 0.00 -0.16 0.11 0.00 -0.39 0.24 0.00 15 1 0.03 0.01 0.00 -0.09 -0.04 0.00 -0.22 -0.12 0.00 16 1 0.01 -0.06 0.00 -0.04 0.10 0.00 0.02 0.23 0.00 34 35 36 A A A Frequencies -- 1766.0289 2726.9284 2727.0173 Red. masses -- 9.7945 1.0955 1.0942 Frc consts -- 17.9982 4.7998 4.7945 IR Inten -- 0.0356 42.4835 38.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.30 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.15 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 8 1 0.10 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 9 1 0.04 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 10 1 -0.03 -0.20 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 11 6 -0.19 -0.12 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 12 1 0.02 -0.12 0.00 0.03 0.33 0.00 0.05 0.57 0.00 13 1 -0.10 0.04 0.00 -0.35 0.12 0.00 -0.60 0.22 0.00 14 6 0.19 -0.12 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 15 1 0.10 0.05 0.00 -0.60 -0.22 0.00 0.34 0.13 0.00 16 1 -0.02 -0.12 0.00 0.05 -0.57 0.00 -0.03 0.33 0.00 37 38 39 A A A Frequencies -- 2744.9946 2748.6073 2755.6257 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.6772 39.0797 98.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 0.00 0.00 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 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 6 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 7 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 8 1 0.01 0.54 0.00 -0.01 -0.61 0.00 -0.01 -0.44 0.00 9 1 0.39 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4490 2781.9678 2788.7257 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8079 4.8321 IR Inten -- 190.4450 238.6960 115.3938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 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 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 10 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82032 766.098881326.91914 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325776.1 (Joules/Mol) 77.86235 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.88 279.78 485.06 555.75 591.24 (Kelvin) 604.03 681.28 797.00 829.26 855.94 1018.28 1158.89 1176.34 1203.71 1288.83 1368.89 1372.79 1379.65 1415.40 1480.80 1491.72 1581.34 1674.13 1718.66 1824.45 1891.91 1913.69 1949.00 1982.75 2035.66 2468.56 2515.83 2516.02 2540.92 3923.44 3923.56 3949.43 3954.63 3964.73 3977.42 4002.63 4012.35 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090701 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.506 87.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 19.586 Vibration 1 0.593 1.987 9.206 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.190724D-41 -41.719594 -96.062916 Total V=0 0.225860D+16 15.353840 35.353522 Vib (Bot) 0.169116D-54 -54.771815 -126.116764 Vib (Bot) 1 0.378141D+02 1.577654 3.632683 Vib (Bot) 2 0.102756D+01 0.011806 0.027184 Vib (Bot) 3 0.551770D+00 -0.258242 -0.594624 Vib (Bot) 4 0.466022D+00 -0.331593 -0.763522 Vib (Bot) 5 0.430236D+00 -0.366293 -0.843421 Vib (Bot) 6 0.418306D+00 -0.378506 -0.871542 Vib (Bot) 7 0.355159D+00 -0.449578 -1.035191 Vib (Bot) 8 0.282226D+00 -0.549403 -1.265047 Vib (Bot) 9 0.265348D+00 -0.576184 -1.326713 Vib (Bot) 10 0.252312D+00 -0.598063 -1.377091 Vib (V=0) 0.200272D+03 2.301620 5.299675 Vib (V=0) 1 0.383174D+02 1.583396 3.645905 Vib (V=0) 2 0.164275D+01 0.215571 0.496370 Vib (V=0) 3 0.124461D+01 0.095035 0.218825 Vib (V=0) 4 0.118350D+01 0.073169 0.168479 Vib (V=0) 5 0.115962D+01 0.064317 0.148095 Vib (V=0) 6 0.115190D+01 0.061417 0.141417 Vib (V=0) 7 0.111330D+01 0.046612 0.107329 Vib (V=0) 8 0.107415D+01 0.031066 0.071532 Vib (V=0) 9 0.106605D+01 0.027776 0.063958 Vib (V=0) 10 0.106005D+01 0.025328 0.058320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431823 12.507235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011957 0.000001911 0.000006164 2 6 -0.000021631 0.000037155 -0.000003674 3 6 -0.000002764 -0.000021128 -0.000009928 4 6 -0.000001768 -0.000018278 0.000002531 5 6 0.000001210 -0.000018684 0.000001051 6 6 0.000017719 0.000010010 0.000003041 7 1 -0.000009742 0.000007589 -0.000008531 8 1 -0.000008979 0.000007169 -0.000010498 9 1 0.000002124 0.000006740 0.000006175 10 1 -0.000004098 -0.000005528 0.000000289 11 6 0.000006105 0.000027322 0.000016795 12 1 -0.000009215 0.000003266 -0.000005642 13 1 -0.000002953 -0.000018319 -0.000002516 14 6 0.000046088 -0.000036871 0.000002998 15 1 0.000003788 0.000005505 0.000005642 16 1 -0.000027841 0.000012142 -0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046088 RMS 0.000014699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037325 RMS 0.000009562 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08590 Eigenvalues --- 0.10410 0.10590 0.10774 0.10934 0.11209 Eigenvalues --- 0.11224 0.14609 0.14737 0.15351 0.16554 Eigenvalues --- 0.18516 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27529 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39901 0.42606 0.66341 0.71789 Eigenvalues --- 0.75021 0.76606 Angle between quadratic step and forces= 65.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041372 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78438 0.00000 0.00000 -0.00002 -0.00002 2.78435 R2 2.54499 -0.00001 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81094 -0.00001 0.00000 -0.00006 -0.00006 2.81089 R5 2.53896 0.00003 0.00000 0.00006 0.00006 2.53902 R6 2.78437 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R7 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R8 2.54499 -0.00002 0.00000 -0.00001 -0.00001 2.54499 R9 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R10 2.75564 -0.00002 0.00000 -0.00007 -0.00007 2.75557 R11 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R12 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R13 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03996 R14 2.04077 0.00001 0.00000 0.00005 0.00005 2.04082 R15 2.04085 0.00000 0.00000 -0.00003 -0.00003 2.04082 R16 2.03992 0.00000 0.00000 0.00004 0.00004 2.03996 A1 2.13217 0.00000 0.00000 0.00002 0.00002 2.13219 A2 2.03038 0.00001 0.00000 0.00012 0.00012 2.03050 A3 2.12063 -0.00002 0.00000 -0.00013 -0.00013 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A6 2.14226 0.00001 0.00000 0.00005 0.00005 2.14230 A7 2.04479 -0.00001 0.00000 -0.00003 -0.00003 2.04476 A8 2.14223 0.00002 0.00000 0.00008 0.00008 2.14230 A9 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A10 2.13215 0.00001 0.00000 0.00004 0.00004 2.13219 A11 2.03040 0.00001 0.00000 0.00009 0.00009 2.03050 A12 2.12063 -0.00002 0.00000 -0.00013 -0.00013 2.12050 A13 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A14 2.12947 -0.00001 0.00000 -0.00005 -0.00005 2.12942 A15 2.04746 0.00001 0.00000 0.00007 0.00007 2.04754 A16 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A18 2.04747 0.00001 0.00000 0.00007 0.00007 2.04754 A19 2.15347 0.00000 0.00000 -0.00005 -0.00005 2.15342 A20 2.15880 -0.00001 0.00000 -0.00013 -0.00013 2.15867 A21 1.97091 0.00002 0.00000 0.00018 0.00018 1.97110 A22 2.15860 0.00001 0.00000 0.00007 0.00007 2.15867 A23 2.15379 -0.00004 0.00000 -0.00037 -0.00037 2.15342 A24 1.97080 0.00002 0.00000 0.00030 0.00030 1.97110 D1 0.00071 0.00000 0.00000 -0.00067 -0.00067 0.00004 D2 -3.14071 0.00000 0.00000 -0.00084 -0.00084 -3.14155 D3 -3.14089 0.00000 0.00000 -0.00067 -0.00067 -3.14156 D4 0.00088 0.00000 0.00000 -0.00084 -0.00084 0.00004 D5 -0.00044 0.00000 0.00000 0.00043 0.00043 0.00000 D6 3.14134 0.00000 0.00000 0.00025 0.00025 3.14159 D7 3.14116 0.00000 0.00000 0.00043 0.00043 -3.14159 D8 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D9 -0.00037 0.00000 0.00000 0.00032 0.00032 -0.00005 D10 3.14143 0.00000 0.00000 0.00010 0.00010 3.14154 D11 3.14104 0.00000 0.00000 0.00049 0.00049 3.14154 D12 -0.00034 0.00000 0.00000 0.00027 0.00027 -0.00006 D13 3.14128 0.00000 0.00000 0.00031 0.00031 3.14159 D14 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D17 -0.00023 0.00000 0.00000 0.00027 0.00027 0.00004 D18 3.14135 0.00000 0.00000 0.00028 0.00028 -3.14156 D19 3.14115 0.00001 0.00000 0.00048 0.00048 -3.14155 D20 -0.00045 0.00001 0.00000 0.00049 0.00049 0.00004 D21 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D22 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D23 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D24 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D25 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D26 -3.14117 0.00000 0.00000 -0.00042 -0.00042 3.14159 D27 -3.14104 0.00000 0.00000 -0.00055 -0.00055 -3.14159 D28 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D29 -0.00021 0.00000 0.00000 0.00019 0.00019 -0.00002 D30 3.14121 0.00000 0.00000 0.00036 0.00036 3.14158 D31 3.14150 0.00000 0.00000 0.00008 0.00008 3.14158 D32 -0.00026 0.00000 0.00000 0.00025 0.00025 -0.00001 Item Value Threshold Converged? 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1828,-0.00000253,-0.00000121,0.00001868,-0.00000105,-0.00001772,-0.000 01001,-0.00000304,0.00000974,-0.00000759,0.00000853,0.00000898,-0.0000 0717,0.00001050,-0.00000212,-0.00000674,-0.00000617,0.00000410,0.00000 553,-0.00000029,-0.00000610,-0.00002732,-0.00001680,0.00000921,-0.0000 0327,0.00000564,0.00000295,0.00001832,0.00000252,-0.00004609,0.0000368 7,-0.00000300,-0.00000379,-0.00000550,-0.00000564,0.00002784,-0.000012 14,0.00000390|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:22:53 2018.