Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4556. 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 16-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_ exercise 3_diene_reactant_opt.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; --------------------------------- WLT_exercise 3_diene_reactant_opt --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44582 0.72755 0. C -1.05066 0.72755 0. C -0.35312 1.93531 0. C -1.05078 3.14381 -0.0012 C -2.4456 3.14374 -0.00168 C -3.1432 1.93553 -0.00068 H -2.99558 -0.22476 0.00045 H -0.50115 -0.22496 0.00132 H -2.99572 4.09602 -0.00263 H -4.24281 1.93571 -0.00086 C -0.28027 4.4772 -0.00128 C 1.18688 1.93542 0.00089 H 0.78973 4.4768 -0.00128 H -0.81492 5.40405 -0.00134 H 1.72242 1.81945 -0.91816 H 1.72134 2.05146 0.92055 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(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 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(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 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(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 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(4,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(3,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(3,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -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(1,2,3,12) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,12,15) 82.8273 estimate D2E/DX2 ! ! D18 D(2,3,12,16) -97.1727 estimate D2E/DX2 ! ! D19 D(4,3,12,15) -97.154 estimate D2E/DX2 ! ! D20 D(4,3,12,16) 82.846 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D25 D(3,4,11,13) 0.0533 estimate D2E/DX2 ! ! D26 D(3,4,11,14) -179.9467 estimate D2E/DX2 ! ! D27 D(5,4,11,13) -179.9773 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 0.0227 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 -2.445820 0.727554 0.000000 2 6 0 -1.050660 0.727554 0.000000 3 6 0 -0.353122 1.935305 0.000000 4 6 0 -1.050776 3.143814 -0.001199 5 6 0 -2.445601 3.143736 -0.001678 6 6 0 -3.143202 1.935530 -0.000682 7 1 0 -2.995579 -0.224763 0.000450 8 1 0 -0.501152 -0.224959 0.001315 9 1 0 -2.995723 4.096017 -0.002631 10 1 0 -4.242806 1.935713 -0.000862 11 6 0 -0.280272 4.477202 -0.001282 12 6 0 1.186877 1.935417 0.000888 13 1 0 0.789728 4.476798 -0.001282 14 1 0 -0.814922 5.404051 -0.001339 15 1 0 1.722416 1.819449 -0.918161 16 1 0 1.721339 2.051463 0.920553 --------------------------------------------------------------------- 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 2.165414 1.099655 2.165330 3.413316 3.889601 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 4.330065 3.827971 2.542941 1.540000 2.542987 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 H 4.952333 4.176584 2.786627 2.272510 3.499201 14 H 4.952722 4.682435 3.499352 2.272510 2.787138 15 H 4.405615 3.118526 2.272510 3.207079 4.468338 16 H 4.468262 3.206888 2.272510 3.118891 4.405333 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 C 4.330080 4.707369 2.741654 4.707691 5.429684 13 H 4.682518 6.035994 4.875745 3.804554 5.637686 14 H 4.177503 6.036458 5.637749 2.543000 4.876450 15 H 4.952725 5.223229 3.157419 5.318063 6.036458 16 H 4.952361 5.317623 3.311580 5.223327 6.036011 11 12 13 14 15 11 C 0.000000 12 C 2.934826 0.000000 13 H 1.070000 2.572226 0.000000 14 H 1.070000 4.004826 1.853294 0.000000 15 H 3.451822 1.070000 2.961769 4.486426 0.000000 16 H 3.277260 1.070000 2.756796 4.303760 1.853294 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 -1.878023 -0.729891 0.003106 2 6 0 -0.657892 -1.406465 0.003031 3 6 0 0.537827 -0.688500 0.000984 4 6 0 0.513754 0.706716 -0.002190 5 6 0 -0.706122 1.383059 -0.002594 6 6 0 -1.902116 0.664728 0.000450 7 1 0 -2.820631 -1.296131 0.005170 8 1 0 -0.639236 -2.505958 0.005902 9 1 0 -0.725427 2.482647 -0.005103 10 1 0 -2.863681 1.198134 0.000329 11 6 0 1.834212 1.499171 -0.004533 12 6 0 1.884681 -1.435215 0.001789 13 1 0 2.769779 0.979927 -0.004589 14 1 0 1.816106 2.569016 -0.006105 15 1 0 2.296011 -1.797654 -0.917094 16 1 0 2.409153 -1.591596 0.921231 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3125153 2.2199285 1.3411867 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 185.6202520627 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=898175. 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) = 0.206677057779 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0084 ********************************************************************** 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 -- -1.09805 -0.97526 -0.96220 -0.85654 -0.83895 Alpha occ. eigenvalues -- -0.76648 -0.72589 -0.62212 -0.57915 -0.56300 Alpha occ. eigenvalues -- -0.54152 -0.51834 -0.50876 -0.50345 -0.47702 Alpha occ. eigenvalues -- -0.44259 -0.43713 -0.37364 -0.35500 -0.26165 Alpha virt. eigenvalues -- -0.07200 0.01688 0.02541 0.09801 0.13783 Alpha virt. eigenvalues -- 0.14910 0.17194 0.17728 0.18221 0.18640 Alpha virt. eigenvalues -- 0.19053 0.20558 0.21336 0.22157 0.22410 Alpha virt. eigenvalues -- 0.22644 0.23000 0.23222 0.23311 0.23733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.955944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.988912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152271 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.852484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846444 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285322 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.848896 0.000000 0.000000 0.000000 14 H 0.000000 0.857847 0.000000 0.000000 15 H 0.000000 0.000000 0.846758 0.000000 16 H 0.000000 0.000000 0.000000 0.847225 Mulliken charges: 1 1 C -0.131535 2 C -0.178893 3 C 0.044056 4 C 0.011088 5 C -0.160995 6 C -0.152271 7 H 0.147516 8 H 0.157686 9 H 0.153556 10 H 0.148701 11 C -0.285322 12 C -0.352860 13 H 0.151104 14 H 0.142153 15 H 0.153242 16 H 0.152775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015980 2 C -0.021207 3 C 0.044056 4 C 0.011088 5 C -0.007439 6 C -0.003570 11 C 0.007935 12 C -0.046843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2007 Y= 0.2459 Z= 0.0943 Tot= 0.3311 N-N= 1.856202520627D+02 E-N=-3.213900963804D+02 KE=-2.462358434960D+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 0.022342688 -0.024937241 -0.000322432 2 6 -0.020428689 -0.025605757 -0.014375716 3 6 0.108759814 -0.007769552 -0.000380312 4 6 0.075516744 0.124505819 0.013250201 5 6 -0.044397929 -0.009521149 -0.001199761 6 6 -0.009188136 0.035845720 -0.000866336 7 1 0.002785536 0.004528166 0.001745994 8 1 -0.002220204 0.004816737 0.000174864 9 1 0.002692720 -0.004502091 0.001223751 10 1 0.005435534 0.000095564 0.000139020 11 6 -0.053014104 -0.096975520 -0.001654842 12 6 -0.078921549 0.006569900 0.002664022 13 1 -0.003225301 -0.001175824 -0.001582071 14 1 0.001314196 -0.003956602 0.001065459 15 1 -0.003690882 -0.014625477 0.005028363 16 1 -0.003760436 0.012707307 -0.004910204 ------------------------------------------------------------------- Cartesian Forces: Max 0.124505819 RMS 0.034821924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115889237 RMS 0.018626900 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 0.00237 0.00237 0.01539 Eigenvalues --- 0.01590 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42224 0.42380 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-7.35079837D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05620253 RMS(Int)= 0.00397964 Iteration 2 RMS(Cart)= 0.00581709 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00001740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01043 0.00000 -0.01457 -0.01457 2.62190 R2 2.63584 0.02861 0.00000 0.03668 0.03669 2.67253 R3 2.07796 -0.00531 0.00000 -0.00922 -0.00922 2.06874 R4 2.63562 0.02052 0.00000 0.02762 0.02761 2.66324 R5 2.07805 -0.00528 0.00000 -0.00917 -0.00917 2.06888 R6 2.63697 0.02219 0.00000 0.03064 0.03063 2.66760 R7 2.91018 -0.08637 0.00000 -0.17164 -0.17164 2.73854 R8 2.63584 0.03076 0.00000 0.04147 0.04147 2.67730 R9 2.91018 -0.11589 0.00000 -0.23030 -0.23030 2.67988 R10 2.63643 -0.01533 0.00000 -0.02078 -0.02078 2.61565 R11 2.07825 -0.00525 0.00000 -0.00911 -0.00911 2.06914 R12 2.07795 -0.00544 0.00000 -0.00943 -0.00943 2.06852 R13 2.02201 -0.00322 0.00000 -0.00516 -0.00516 2.01685 R14 2.02201 -0.00408 0.00000 -0.00653 -0.00653 2.01548 R15 2.02201 -0.00458 0.00000 -0.00732 -0.00732 2.01468 R16 2.02201 -0.00472 0.00000 -0.00755 -0.00755 2.01446 A1 2.09437 0.00499 0.00000 0.00841 0.00842 2.10279 A2 2.09435 -0.00265 0.00000 -0.00468 -0.00469 2.08966 A3 2.09447 -0.00234 0.00000 -0.00373 -0.00374 2.09073 A4 2.09455 -0.00186 0.00000 -0.00513 -0.00515 2.08940 A5 2.09406 0.00143 0.00000 0.00409 0.00408 2.09814 A6 2.09458 0.00043 0.00000 0.00103 0.00101 2.09559 A7 2.09429 -0.00163 0.00000 -0.00085 -0.00087 2.09342 A8 2.09462 0.00662 0.00000 0.01323 0.01323 2.10785 A9 2.09427 -0.00500 0.00000 -0.01238 -0.01238 2.08190 A10 2.09429 -0.00329 0.00000 -0.00404 -0.00406 2.09023 A11 2.09407 -0.00383 0.00000 -0.01005 -0.01004 2.08402 A12 2.09483 0.00712 0.00000 0.01409 0.01410 2.10892 A13 2.09448 -0.00237 0.00000 -0.00531 -0.00531 2.08917 A14 2.09459 0.00110 0.00000 0.00240 0.00240 2.09699 A15 2.09411 0.00127 0.00000 0.00290 0.00290 2.09702 A16 2.09440 0.00416 0.00000 0.00692 0.00694 2.10134 A17 2.09453 -0.00198 0.00000 -0.00316 -0.00317 2.09137 A18 2.09426 -0.00218 0.00000 -0.00377 -0.00378 2.09048 A19 2.09440 -0.00102 0.00000 -0.00312 -0.00312 2.09127 A20 2.09440 -0.00034 0.00000 -0.00103 -0.00103 2.09336 A21 2.09440 0.00136 0.00000 0.00415 0.00414 2.09854 A22 2.09440 -0.00109 0.00000 -0.00331 -0.00335 2.09105 A23 2.09440 -0.00109 0.00000 -0.00334 -0.00338 2.09102 A24 2.09440 0.00218 0.00000 0.00665 0.00662 2.10101 D1 0.00056 0.00072 0.00000 0.00530 0.00530 0.00586 D2 3.14078 -0.00070 0.00000 -0.00525 -0.00527 3.13550 D3 -3.14112 0.00154 0.00000 0.01148 0.01149 -3.12963 D4 -0.00091 0.00013 0.00000 0.00094 0.00092 0.00001 D5 0.00026 -0.00009 0.00000 -0.00078 -0.00077 -0.00051 D6 3.14140 0.00027 0.00000 0.00199 0.00198 -3.13980 D7 -3.14124 -0.00092 0.00000 -0.00697 -0.00697 3.13497 D8 -0.00010 -0.00056 0.00000 -0.00420 -0.00421 -0.00431 D9 -0.00099 -0.00109 0.00000 -0.00795 -0.00795 -0.00894 D10 3.14093 -0.00197 0.00000 -0.01500 -0.01505 3.12588 D11 -3.14120 0.00032 0.00000 0.00259 0.00260 -3.13860 D12 0.00072 -0.00056 0.00000 -0.00445 -0.00450 -0.00379 D13 0.00060 0.00086 0.00000 0.00611 0.00612 0.00672 D14 -3.14153 0.00134 0.00000 0.00998 0.00996 -3.13157 D15 -3.14132 0.00174 0.00000 0.01316 0.01312 -3.12820 D16 -0.00026 0.00222 0.00000 0.01703 0.01696 0.01670 D17 1.44561 -0.01282 0.00000 -0.12101 -0.12100 1.32461 D18 -1.69598 -0.01114 0.00000 -0.10523 -0.10523 -1.80121 D19 -1.69566 -0.01370 0.00000 -0.12806 -0.12806 -1.82372 D20 1.44594 -0.01202 0.00000 -0.11228 -0.11229 1.33365 D21 0.00023 -0.00024 0.00000 -0.00160 -0.00161 -0.00138 D22 -3.14158 -0.00071 0.00000 -0.00517 -0.00517 3.13643 D23 -3.14083 -0.00072 0.00000 -0.00546 -0.00550 3.13685 D24 0.00054 -0.00119 0.00000 -0.00904 -0.00906 -0.00852 D25 0.00093 0.00115 0.00000 0.01108 0.01107 0.01200 D26 -3.14066 0.00069 0.00000 0.00683 0.00682 -3.13384 D27 -3.14120 0.00163 0.00000 0.01495 0.01495 -3.12624 D28 0.00040 0.00117 0.00000 0.01070 0.01070 0.01110 D29 -0.00066 -0.00014 0.00000 -0.00107 -0.00107 -0.00173 D30 3.14138 -0.00050 0.00000 -0.00383 -0.00383 3.13755 D31 3.14116 0.00033 0.00000 0.00250 0.00249 -3.13954 D32 0.00001 -0.00003 0.00000 -0.00026 -0.00027 -0.00026 Item Value Threshold Converged? Maximum Force 0.115889 0.000450 NO RMS Force 0.018627 0.000300 NO Maximum Displacement 0.240978 0.001800 NO RMS Displacement 0.059315 0.001200 NO Predicted change in Energy=-3.908893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412970 0.740188 -0.011334 2 6 0 -1.025570 0.730546 -0.018597 3 6 0 -0.318459 1.949583 -0.006710 4 6 0 -1.023012 3.172797 0.001558 5 6 0 -2.439766 3.168340 0.006114 6 6 0 -3.121803 1.963910 0.000756 7 1 0 -2.962426 -0.206664 -0.009195 8 1 0 -0.481222 -0.219332 -0.022191 9 1 0 -2.992638 4.113380 0.017418 10 1 0 -4.216380 1.959009 0.008104 11 6 0 -0.300010 4.392781 0.001108 12 6 0 1.130567 1.966085 0.005613 13 1 0 0.767004 4.377379 -0.016566 14 1 0 -0.823603 5.321861 0.014482 15 1 0 1.670636 1.751039 -0.888087 16 1 0 1.650374 2.178983 0.911618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387452 0.000000 3 C 2.418601 1.409325 0.000000 4 C 2.801738 2.442335 1.411636 0.000000 5 C 2.428363 2.818403 2.446523 1.416769 0.000000 6 C 1.414244 2.432232 2.803391 2.422051 1.384144 7 H 1.094731 2.151712 3.411740 3.896434 3.415269 8 H 2.156953 1.094805 2.175069 3.435206 3.913185 9 H 3.422758 3.913338 3.440034 2.182745 1.094941 10 H 2.176739 3.419225 3.897961 3.416273 2.149149 11 C 4.219739 3.733469 2.443281 1.418131 2.465327 12 C 3.749635 2.485170 1.449172 2.468617 3.767319 13 H 4.831297 4.063585 2.659422 2.157662 3.427195 14 H 4.849586 4.595873 3.409967 2.158334 2.692528 15 H 4.297249 3.011137 2.184661 3.173106 4.438890 16 H 4.408257 3.181815 2.184549 2.993804 4.304417 6 7 8 9 10 6 C 0.000000 7 H 2.176440 0.000000 8 H 3.426330 2.481271 0.000000 9 H 2.153412 4.320232 5.008111 0.000000 10 H 1.094613 2.502566 4.324060 2.477690 0.000000 11 C 3.723162 5.314458 4.615731 2.707135 4.610993 12 C 4.252373 4.633967 2.715637 4.648853 5.346952 13 H 4.576894 5.909498 4.763177 3.769053 5.539246 14 H 4.069121 5.927876 5.551881 2.482972 4.777002 15 H 4.878814 5.105910 3.043457 5.305348 5.958470 16 H 4.863085 5.274195 3.341798 5.108722 5.939994 11 12 13 14 15 11 C 0.000000 12 C 2.816989 0.000000 13 H 1.067271 2.438650 0.000000 14 H 1.066544 3.883309 1.850146 0.000000 15 H 3.413636 1.066124 2.910973 4.448216 0.000000 16 H 3.087705 1.066006 2.544565 4.099157 1.849996 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 -1.838854 -0.766755 0.003157 2 6 0 -0.619107 -1.427970 -0.002648 3 6 0 0.578355 -0.684817 -0.000908 4 6 0 0.532052 0.726056 -0.004217 5 6 0 -0.720239 1.388617 -0.001021 6 6 0 -1.888683 0.646611 0.003662 7 1 0 -2.769113 -1.343777 0.013177 8 1 0 -0.585584 -2.522248 0.002746 9 1 0 -0.763535 2.482700 0.001329 10 1 0 -2.856870 1.157249 0.009971 11 6 0 1.743943 1.462468 -0.014806 12 6 0 1.864847 -1.351790 0.012700 13 1 0 2.678223 0.946796 -0.031287 14 1 0 1.718984 2.528711 -0.010215 15 1 0 2.237311 -1.803034 -0.878518 16 1 0 2.426698 -1.400917 0.917288 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3860974 2.3022642 1.3827016 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 187.1501494227 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002043 -0.000586 -0.008414 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.163450381668 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0066 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 0.026675640 -0.020034963 -0.000271911 2 6 -0.032408785 -0.022952025 -0.018650578 3 6 0.076313051 -0.012697436 -0.000070041 4 6 0.038785472 0.079663847 0.018091497 5 6 -0.042164822 -0.019760029 -0.000793656 6 6 -0.003713005 0.034550081 -0.000751509 7 1 0.000512479 0.003183934 0.001898536 8 1 -0.000549181 0.003439819 0.000115043 9 1 0.002768971 -0.002320176 0.001056866 10 1 0.002991759 -0.001369951 -0.000018046 11 6 -0.032369651 -0.049670116 -0.001898688 12 6 -0.049183982 -0.001733552 0.001750131 13 1 0.003900577 0.005519589 -0.000836304 14 1 0.002573606 0.005028311 0.000069147 15 1 0.003003196 -0.018886794 0.004854152 16 1 0.002864674 0.018039461 -0.004544639 ------------------------------------------------------------------- Cartesian Forces: Max 0.079663847 RMS 0.023889753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046857303 RMS 0.011608905 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= -4.32D-02 DEPred=-3.91D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1463D+00 Trust test= 1.11D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00237 0.00238 0.01535 Eigenvalues --- 0.01590 0.02149 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.15169 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.20455 0.22000 0.23250 0.24514 Eigenvalues --- 0.25000 0.27067 0.29472 0.33703 0.33714 Eigenvalues --- 0.33723 0.33726 0.37227 0.37230 0.37230 Eigenvalues --- 0.37511 0.42308 0.44530 0.46205 0.46435 Eigenvalues --- 0.46474 0.55912 RFO step: Lambda=-2.30675119D-02 EMin= 1.94174887D-03 Quartic linear search produced a step of 0.71005. Iteration 1 RMS(Cart)= 0.07592907 RMS(Int)= 0.03811049 Iteration 2 RMS(Cart)= 0.04655161 RMS(Int)= 0.00345315 Iteration 3 RMS(Cart)= 0.00353872 RMS(Int)= 0.00018787 Iteration 4 RMS(Cart)= 0.00001605 RMS(Int)= 0.00018731 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62190 -0.01687 -0.01034 -0.04714 -0.05769 2.56421 R2 2.67253 0.02064 0.02605 0.03716 0.06289 2.73543 R3 2.06874 -0.00301 -0.00655 -0.00612 -0.01267 2.05607 R4 2.66324 0.02419 0.01961 0.06163 0.08134 2.74458 R5 2.06888 -0.00326 -0.00651 -0.00723 -0.01374 2.05514 R6 2.66760 0.03778 0.02175 0.10579 0.12786 2.79546 R7 2.73854 -0.04332 -0.12187 -0.07890 -0.20077 2.53777 R8 2.67730 0.02983 0.02944 0.07130 0.10093 2.77824 R9 2.67988 -0.04686 -0.16352 -0.04952 -0.21305 2.46683 R10 2.61565 -0.01803 -0.01475 -0.04654 -0.06141 2.55424 R11 2.06914 -0.00339 -0.00647 -0.00784 -0.01431 2.05483 R12 2.06852 -0.00299 -0.00670 -0.00587 -0.01257 2.05595 R13 2.01685 0.00383 -0.00366 0.01851 0.01485 2.03170 R14 2.01548 0.00312 -0.00464 0.01667 0.01204 2.02751 R15 2.01468 0.00126 -0.00520 0.00999 0.00479 2.01947 R16 2.01446 0.00114 -0.00536 0.00966 0.00430 2.01876 A1 2.10279 0.00510 0.00598 0.00668 0.01212 2.11491 A2 2.08966 -0.00134 -0.00333 0.00738 0.00431 2.09396 A3 2.09073 -0.00376 -0.00266 -0.01406 -0.01646 2.07427 A4 2.08940 0.00308 -0.00366 0.02207 0.01825 2.10764 A5 2.09814 -0.00027 0.00290 -0.00211 0.00078 2.09891 A6 2.09559 -0.00282 0.00072 -0.02008 -0.01936 2.07623 A7 2.09342 -0.00652 -0.00062 -0.02320 -0.02339 2.07003 A8 2.10785 0.00003 0.00940 -0.01767 -0.00850 2.09935 A9 2.08190 0.00648 -0.00879 0.04088 0.03186 2.11376 A10 2.09023 -0.01024 -0.00288 -0.04070 -0.04309 2.04714 A11 2.08402 0.00910 -0.00713 0.05321 0.04575 2.12977 A12 2.10892 0.00114 0.01001 -0.01256 -0.00288 2.10605 A13 2.08917 0.00352 -0.00377 0.02661 0.02291 2.11208 A14 2.09699 -0.00302 0.00170 -0.02365 -0.02198 2.07501 A15 2.09702 -0.00050 0.00206 -0.00297 -0.00095 2.09607 A16 2.10134 0.00504 0.00493 0.00848 0.01297 2.11431 A17 2.09137 -0.00395 -0.00225 -0.01662 -0.01865 2.07271 A18 2.09048 -0.00109 -0.00268 0.00814 0.00567 2.09615 A19 2.09127 0.00432 -0.00222 0.03991 0.03766 2.12894 A20 2.09336 0.00259 -0.00073 0.02292 0.02216 2.11552 A21 2.09854 -0.00691 0.00294 -0.06287 -0.05996 2.03858 A22 2.09105 0.00150 -0.00238 0.01664 0.01400 2.10504 A23 2.09102 0.00211 -0.00240 0.02182 0.01916 2.11018 A24 2.10101 -0.00362 0.00470 -0.03774 -0.03330 2.06771 D1 0.00586 0.00098 0.00376 0.01385 0.01768 0.02354 D2 3.13550 -0.00050 -0.00374 0.00268 -0.00111 3.13440 D3 -3.12963 0.00166 0.00816 0.01385 0.02209 -3.10755 D4 0.00001 0.00018 0.00065 0.00268 0.00330 0.00331 D5 -0.00051 -0.00027 -0.00055 -0.00715 -0.00769 -0.00821 D6 -3.13980 0.00005 0.00141 -0.00606 -0.00469 3.13869 D7 3.13497 -0.00094 -0.00495 -0.00707 -0.01198 3.12299 D8 -0.00431 -0.00062 -0.00299 -0.00599 -0.00898 -0.01329 D9 -0.00894 -0.00118 -0.00564 -0.01065 -0.01624 -0.02518 D10 3.12588 -0.00189 -0.01069 -0.00923 -0.01983 3.10604 D11 -3.13860 0.00028 0.00185 0.00038 0.00218 -3.13643 D12 -0.00379 -0.00043 -0.00320 0.00180 -0.00142 -0.00520 D13 0.00672 0.00070 0.00435 0.00082 0.00516 0.01187 D14 -3.13157 0.00153 0.00707 0.01763 0.02470 -3.10687 D15 -3.12820 0.00142 0.00932 -0.00036 0.00894 -3.11926 D16 0.01670 0.00225 0.01205 0.01645 0.02848 0.04519 D17 1.32461 -0.01667 -0.08592 -0.24979 -0.33568 0.98893 D18 -1.80121 -0.01588 -0.07472 -0.30136 -0.37604 -2.17725 D19 -1.82372 -0.01742 -0.09093 -0.24861 -0.33958 -2.16330 D20 1.33365 -0.01663 -0.07973 -0.30018 -0.37994 0.95371 D21 -0.00138 -0.00007 -0.00114 0.00559 0.00414 0.00276 D22 3.13643 -0.00048 -0.00367 0.00393 -0.00002 3.13641 D23 3.13685 -0.00089 -0.00391 -0.01134 -0.01502 3.12183 D24 -0.00852 -0.00131 -0.00644 -0.01300 -0.01919 -0.02771 D25 0.01200 0.00028 0.00786 -0.04747 -0.03984 -0.02783 D26 -3.13384 -0.00036 0.00484 -0.05936 -0.05474 3.09460 D27 -3.12624 0.00114 0.01062 -0.03042 -0.01957 3.13737 D28 0.01110 0.00050 0.00760 -0.04231 -0.03448 -0.02338 D29 -0.00173 -0.00018 -0.00076 -0.00261 -0.00341 -0.00514 D30 3.13755 -0.00050 -0.00272 -0.00373 -0.00649 3.13107 D31 -3.13954 0.00024 0.00177 -0.00090 0.00084 -3.13870 D32 -0.00026 -0.00008 -0.00019 -0.00202 -0.00223 -0.00248 Item Value Threshold Converged? Maximum Force 0.046857 0.000450 NO RMS Force 0.011609 0.000300 NO Maximum Displacement 0.645772 0.001800 NO RMS Displacement 0.110408 0.001200 NO Predicted change in Energy=-4.858388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371998 0.745386 -0.036971 2 6 0 -1.015502 0.718055 -0.057261 3 6 0 -0.246994 1.949608 -0.011971 4 6 0 -0.974240 3.237289 0.024142 5 6 0 -2.443373 3.181923 0.027093 6 6 0 -3.095739 1.998417 0.001062 7 1 0 -2.934576 -0.185904 -0.039360 8 1 0 -0.486781 -0.232053 -0.079045 9 1 0 -3.004100 4.113043 0.058250 10 1 0 -4.183364 1.974506 0.013557 11 6 0 -0.351167 4.384379 0.027202 12 6 0 1.095192 1.909951 0.008642 13 1 0 0.721992 4.449436 0.028993 14 1 0 -0.891982 5.310869 0.010467 15 1 0 1.636732 1.409311 -0.764746 16 1 0 1.646619 2.395665 0.784037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356923 0.000000 3 C 2.442625 1.452370 0.000000 4 C 2.857803 2.520886 1.479294 0.000000 5 C 2.438424 2.848961 2.518771 1.470179 0.000000 6 C 1.447526 2.443382 2.849193 2.456846 1.351646 7 H 1.088027 2.121393 3.432821 3.945276 3.404109 8 H 2.123959 1.087532 2.195824 3.504939 3.936338 9 H 3.427788 3.936217 3.505283 2.210981 1.087368 10 H 2.189597 3.408671 3.936531 3.448653 2.117926 11 C 4.162949 3.726984 2.437314 1.305391 2.413137 12 C 3.657827 2.424869 1.342931 2.458580 3.760279 13 H 4.826708 4.116980 2.681371 2.084833 3.409711 14 H 4.799618 4.594974 3.422658 2.075256 2.634294 15 H 4.127999 2.830674 2.099290 3.283447 4.518454 16 H 4.421171 3.257153 2.101991 2.855638 4.233107 6 7 8 9 10 6 C 0.000000 7 H 2.190631 0.000000 8 H 3.433377 2.448552 0.000000 9 H 2.117383 4.300617 5.023505 0.000000 10 H 1.087960 2.495925 4.306066 2.442540 0.000000 11 C 3.636781 5.250326 4.619646 2.666954 4.526965 12 C 4.191872 4.542460 2.664303 4.654060 5.278953 13 H 4.536887 5.904366 4.836233 3.741360 5.494364 14 H 3.978565 5.864230 5.558434 2.428603 4.686633 15 H 4.830092 4.895688 2.770122 5.433674 5.899044 16 H 4.822946 5.322577 3.493023 5.010522 5.895737 11 12 13 14 15 11 C 0.000000 12 C 2.866199 0.000000 13 H 1.075130 2.566842 0.000000 14 H 1.072914 3.938923 1.829569 0.000000 15 H 3.664690 1.068660 3.272481 4.713545 0.000000 16 H 2.918721 1.068283 2.375500 3.942248 1.836225 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 -1.811862 -0.777500 0.006846 2 6 0 -0.629008 -1.442181 -0.010389 3 6 0 0.630037 -0.718265 0.000869 4 6 0 0.596678 0.760652 -0.001150 5 6 0 -0.724701 1.405149 0.000934 6 6 0 -1.858452 0.669276 0.007744 7 1 0 -2.747193 -1.332848 0.030209 8 1 0 -0.611278 -2.529551 -0.004053 9 1 0 -0.779495 2.491130 0.004457 10 1 0 -2.828513 1.161728 0.019104 11 6 0 1.687148 1.477655 -0.029927 12 6 0 1.794953 -1.385992 0.024849 13 1 0 2.664035 1.028663 -0.028211 14 1 0 1.647149 2.548913 -0.074111 15 1 0 2.026942 -2.102879 -0.732968 16 1 0 2.519590 -1.197924 0.786925 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2767722 2.3839631 1.3890294 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 187.5407212299 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004481 -0.002001 0.001435 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.125243492720 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0050 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 0.007562109 -0.005886464 0.000021477 2 6 -0.015775224 -0.003308869 -0.017415540 3 6 -0.015585158 -0.000410765 0.000403117 4 6 -0.030995734 -0.045662377 0.016578793 5 6 -0.005116248 -0.008630516 -0.000533466 6 6 -0.002083074 0.006413825 -0.000447072 7 1 -0.002802857 0.000675753 0.001316045 8 1 0.003132115 0.000811558 -0.000028136 9 1 0.002644058 0.002365426 0.000639463 10 1 -0.000989830 -0.002858662 -0.000213077 11 6 0.022842703 0.043331815 -0.001587813 12 6 0.013973343 -0.000225336 0.000467056 13 1 0.004714142 0.006546970 0.000102260 14 1 0.002598710 0.008664777 -0.000235577 15 1 0.007290680 -0.018402015 0.009225133 16 1 0.008590264 0.016574881 -0.008292664 ------------------------------------------------------------------- Cartesian Forces: Max 0.045662377 RMS 0.012947641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065833610 RMS 0.009956645 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= -3.82D-02 DEPred=-4.86D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-01 DXNew= 8.4853D-01 2.4563D+00 Trust test= 7.86D-01 RLast= 8.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.00304 0.01520 Eigenvalues --- 0.01569 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02159 0.14336 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21797 0.21999 0.24430 0.24931 Eigenvalues --- 0.25008 0.26875 0.32541 0.33713 0.33723 Eigenvalues --- 0.33726 0.33964 0.37229 0.37230 0.37232 Eigenvalues --- 0.37569 0.42401 0.44365 0.46320 0.46439 Eigenvalues --- 0.46616 0.72111 RFO step: Lambda=-3.20075121D-02 EMin= 2.37113455D-03 Quartic linear search produced a step of 0.11962. Iteration 1 RMS(Cart)= 0.05901726 RMS(Int)= 0.05188169 Iteration 2 RMS(Cart)= 0.05597607 RMS(Int)= 0.00896945 Iteration 3 RMS(Cart)= 0.00955392 RMS(Int)= 0.00023399 Iteration 4 RMS(Cart)= 0.00021537 RMS(Int)= 0.00009842 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56421 -0.00375 -0.00690 0.01108 0.00416 2.56837 R2 2.73543 0.00261 0.00752 0.00034 0.00783 2.74326 R3 2.05607 0.00087 -0.00152 0.00106 -0.00046 2.05562 R4 2.74458 0.00972 0.00973 -0.00322 0.00652 2.75110 R5 2.05514 0.00081 -0.00164 0.00151 -0.00013 2.05500 R6 2.79546 0.00973 0.01529 -0.02352 -0.00819 2.78727 R7 2.53777 0.02992 -0.02402 0.04232 0.01830 2.55607 R8 2.77824 0.00469 0.01207 -0.01053 0.00157 2.77980 R9 2.46683 0.06583 -0.02548 0.09398 0.06849 2.53532 R10 2.55424 -0.00001 -0.00735 0.01410 0.00674 2.56098 R11 2.05483 0.00068 -0.00171 0.00154 -0.00017 2.05466 R12 2.05595 0.00105 -0.00150 0.00124 -0.00026 2.05569 R13 2.03170 0.00510 0.00178 -0.00114 0.00064 2.03234 R14 2.02751 0.00618 0.00144 0.00131 0.00275 2.03027 R15 2.01947 0.00564 0.00057 0.00320 0.00377 2.02325 R16 2.01876 0.00595 0.00051 0.00389 0.00440 2.02316 A1 2.11491 -0.00072 0.00145 -0.00394 -0.00256 2.11234 A2 2.09396 0.00321 0.00052 0.00856 0.00910 2.10306 A3 2.07427 -0.00250 -0.00197 -0.00468 -0.00662 2.06765 A4 2.10764 0.00407 0.00218 -0.00015 0.00197 2.10961 A5 2.09891 0.00117 0.00009 0.00967 0.00973 2.10864 A6 2.07623 -0.00526 -0.00232 -0.00990 -0.01224 2.06398 A7 2.07003 -0.00380 -0.00280 0.00143 -0.00133 2.06869 A8 2.09935 -0.00018 -0.00102 0.01284 0.01180 2.11115 A9 2.11376 0.00398 0.00381 -0.01430 -0.01051 2.10325 A10 2.04714 -0.00353 -0.00515 0.00903 0.00392 2.05106 A11 2.12977 0.00315 0.00547 -0.02153 -0.01610 2.11367 A12 2.10605 0.00037 -0.00034 0.01239 0.01200 2.11804 A13 2.11208 0.00417 0.00274 -0.00252 0.00022 2.11230 A14 2.07501 -0.00568 -0.00263 -0.00890 -0.01154 2.06347 A15 2.09607 0.00150 -0.00011 0.01139 0.01127 2.10734 A16 2.11431 -0.00022 0.00155 -0.00409 -0.00259 2.11172 A17 2.07271 -0.00281 -0.00223 -0.00413 -0.00634 2.06638 A18 2.09615 0.00303 0.00068 0.00821 0.00891 2.10506 A19 2.12894 0.00400 0.00451 -0.00347 0.00103 2.12997 A20 2.11552 0.00470 0.00265 0.00832 0.01096 2.12648 A21 2.03858 -0.00870 -0.00717 -0.00482 -0.01200 2.02658 A22 2.10504 0.00414 0.00167 0.00843 0.00966 2.11470 A23 2.11018 0.00373 0.00229 0.00429 0.00613 2.11631 A24 2.06771 -0.00783 -0.00398 -0.01148 -0.01591 2.05179 D1 0.02354 0.00083 0.00212 0.00963 0.01175 0.03529 D2 3.13440 -0.00014 -0.00013 -0.00491 -0.00517 3.12923 D3 -3.10755 0.00113 0.00264 0.01671 0.01942 -3.08812 D4 0.00331 0.00016 0.00039 0.00218 0.00251 0.00581 D5 -0.00821 -0.00026 -0.00092 -0.00187 -0.00280 -0.01101 D6 3.13869 -0.00015 -0.00056 0.00073 0.00015 3.13884 D7 3.12299 -0.00053 -0.00143 -0.00880 -0.01022 3.11277 D8 -0.01329 -0.00042 -0.00107 -0.00620 -0.00728 -0.02057 D9 -0.02518 -0.00091 -0.00194 -0.01318 -0.01511 -0.04029 D10 3.10604 -0.00088 -0.00237 -0.01700 -0.01938 3.08667 D11 -3.13643 -0.00007 0.00026 0.00084 0.00101 -3.13542 D12 -0.00520 -0.00003 -0.00017 -0.00298 -0.00326 -0.00846 D13 0.01187 0.00045 0.00062 0.00900 0.00960 0.02147 D14 -3.10687 0.00101 0.00295 0.01415 0.01706 -3.08981 D15 -3.11926 0.00044 0.00107 0.01268 0.01371 -3.10555 D16 0.04519 0.00100 0.00341 0.01784 0.02116 0.06635 D17 0.98893 -0.01767 -0.04015 -0.40071 -0.44086 0.54808 D18 -2.17725 -0.01609 -0.04498 -0.34097 -0.38596 -2.56321 D19 -2.16330 -0.01768 -0.04062 -0.40453 -0.44515 -2.60844 D20 0.95371 -0.01611 -0.04545 -0.34479 -0.39025 0.56346 D21 0.00276 -0.00001 0.00050 -0.00162 -0.00116 0.00160 D22 3.13641 -0.00022 0.00000 -0.00635 -0.00633 3.13008 D23 3.12183 -0.00052 -0.00180 -0.00716 -0.00902 3.11280 D24 -0.02771 -0.00074 -0.00230 -0.01189 -0.01419 -0.04190 D25 -0.02783 -0.00045 -0.00477 0.01221 0.00742 -0.02041 D26 3.09460 -0.00044 -0.00655 0.01381 0.00724 3.10184 D27 3.13737 0.00017 -0.00234 0.01760 0.01528 -3.13053 D28 -0.02338 0.00019 -0.00412 0.01920 0.01510 -0.00828 D29 -0.00514 -0.00015 -0.00041 -0.00209 -0.00249 -0.00764 D30 3.13107 -0.00027 -0.00078 -0.00476 -0.00555 3.12552 D31 -3.13870 0.00010 0.00010 0.00279 0.00291 -3.13579 D32 -0.00248 -0.00002 -0.00027 0.00012 -0.00015 -0.00263 Item Value Threshold Converged? Maximum Force 0.065834 0.000450 NO RMS Force 0.009957 0.000300 NO Maximum Displacement 0.500114 0.001800 NO RMS Displacement 0.117232 0.001200 NO Predicted change in Energy=-2.869136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382706 0.733484 -0.067657 2 6 0 -1.024179 0.713465 -0.102603 3 6 0 -0.256697 1.948226 -0.026751 4 6 0 -0.986453 3.228419 0.037040 5 6 0 -2.456377 3.173005 0.047718 6 6 0 -3.111036 1.987268 0.002402 7 1 0 -2.948853 -0.195336 -0.074732 8 1 0 -0.481771 -0.228177 -0.143544 9 1 0 -3.005901 4.109410 0.105559 10 1 0 -4.198084 1.953448 0.025671 11 6 0 -0.331897 4.399490 0.048714 12 6 0 1.095431 1.926429 0.002209 13 1 0 0.742092 4.452988 0.031014 14 1 0 -0.852110 5.339463 0.058689 15 1 0 1.648067 1.159233 -0.500097 16 1 0 1.651195 2.659068 0.550459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359125 0.000000 3 C 2.448915 1.455821 0.000000 4 C 2.860976 2.519110 1.474959 0.000000 5 C 2.443359 2.850110 2.518774 1.471007 0.000000 6 C 1.451671 2.447157 2.854755 2.460794 1.355214 7 H 1.087785 2.128630 3.441636 3.947860 3.406354 8 H 2.131691 1.087461 2.191125 3.497909 3.937473 9 H 3.437332 3.937384 3.499477 2.204317 1.087279 10 H 2.189205 3.409939 3.941739 3.455467 2.126346 11 C 4.202257 3.753522 2.453578 1.341636 2.453096 12 C 3.677695 2.444384 1.352614 2.455734 3.764487 13 H 4.858890 4.137826 2.697175 2.118366 3.445118 14 H 4.855279 4.632006 3.444170 2.115426 2.695799 15 H 4.076199 2.738176 2.115347 3.392747 4.604545 16 H 4.512461 3.371866 2.116251 2.746806 4.170015 6 7 8 9 10 6 C 0.000000 7 H 2.189980 0.000000 8 H 3.441299 2.468260 0.000000 9 H 2.127247 4.308897 5.024733 0.000000 10 H 1.087823 2.487555 4.312668 2.464925 0.000000 11 C 3.680295 5.289246 4.634083 2.690293 4.575047 12 C 4.206907 4.567717 2.674162 4.647258 5.293636 13 H 4.574625 5.936427 4.841655 3.764446 5.536521 14 H 4.042663 5.920146 5.583607 2.480735 4.760434 15 H 4.856666 4.811181 2.566758 5.543444 5.923233 16 H 4.840509 5.449672 3.656141 4.897955 5.915012 11 12 13 14 15 11 C 0.000000 12 C 2.855776 0.000000 13 H 1.075466 2.551309 0.000000 14 H 1.074370 3.930001 1.824303 0.000000 15 H 3.836758 1.070657 3.457122 4.902800 0.000000 16 H 2.685790 1.070612 2.077123 3.700391 1.831169 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 -1.840490 -0.742019 0.003338 2 6 0 -0.668442 -1.429577 -0.024714 3 6 0 0.608393 -0.730579 -0.002102 4 6 0 0.604058 0.744373 -0.000162 5 6 0 -0.702515 1.420158 0.006614 6 6 0 -1.856456 0.709534 0.012753 7 1 0 -2.790296 -1.271224 0.036307 8 1 0 -0.660233 -2.516998 -0.020142 9 1 0 -0.719177 2.507237 0.019133 10 1 0 -2.818891 1.216164 0.032793 11 6 0 1.750065 1.440884 -0.039238 12 6 0 1.775193 -1.413849 0.033737 13 1 0 2.710917 0.958024 -0.054672 14 1 0 1.759776 2.514629 -0.074570 15 1 0 1.869470 -2.374003 -0.430507 16 1 0 2.629599 -1.027381 0.550304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2868719 2.3503627 1.3744769 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 187.1120885345 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.003119 -0.001129 0.011187 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.100027745458 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0040 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 0.011388171 -0.003562171 0.000062738 2 6 -0.017876047 -0.003099951 -0.008280342 3 6 0.009460207 0.000417852 0.000296657 4 6 -0.007873486 0.000906078 0.007818020 5 6 -0.002840155 -0.009604056 0.000490221 6 6 0.002071705 0.008755165 0.000222349 7 1 -0.001906967 0.000607161 0.000015299 8 1 0.001708946 0.000299511 -0.000586940 9 1 0.001765594 0.001460069 0.000109895 10 1 -0.000536829 -0.001929274 -0.000456011 11 6 -0.003776572 0.002097209 -0.001184217 12 6 -0.008458888 -0.005444177 0.001504055 13 1 0.002414487 0.004559536 0.000175093 14 1 0.001766403 0.004205500 0.000315208 15 1 0.005620847 -0.007122985 0.008104974 16 1 0.007072585 0.007454535 -0.008607000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017876047 RMS 0.005498006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012192670 RMS 0.004258321 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= -2.52D-02 DEPred=-2.87D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.4270D+00 2.5179D+00 Trust test= 8.79D-01 RLast= 8.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00243 0.00931 0.01532 Eigenvalues --- 0.01571 0.02146 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02198 0.12286 0.15987 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16063 0.21691 0.21998 0.24407 0.24984 Eigenvalues --- 0.25260 0.27259 0.32877 0.33713 0.33722 Eigenvalues --- 0.33726 0.34296 0.37028 0.37230 0.37232 Eigenvalues --- 0.37561 0.40204 0.42816 0.44832 0.46388 Eigenvalues --- 0.46808 0.47815 RFO step: Lambda=-1.44292545D-02 EMin= 2.36899850D-03 Quartic linear search produced a step of 0.97687. Iteration 1 RMS(Cart)= 0.06941710 RMS(Int)= 0.09838335 Iteration 2 RMS(Cart)= 0.05712494 RMS(Int)= 0.05179188 Iteration 3 RMS(Cart)= 0.05297243 RMS(Int)= 0.01067577 Iteration 4 RMS(Cart)= 0.01138724 RMS(Int)= 0.00047502 Iteration 5 RMS(Cart)= 0.00032132 RMS(Int)= 0.00034532 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 -0.00950 0.00406 -0.03212 -0.02805 2.54033 R2 2.74326 0.00067 0.00765 0.00264 0.01028 2.75354 R3 2.05562 0.00047 -0.00044 -0.00063 -0.00108 2.05454 R4 2.75110 0.00823 0.00637 0.02060 0.02699 2.77809 R5 2.05500 0.00062 -0.00013 0.00013 0.00000 2.05500 R6 2.78727 0.01219 -0.00800 0.03775 0.02976 2.81703 R7 2.55607 0.00434 0.01788 -0.06611 -0.04824 2.50783 R8 2.77980 -0.00039 0.00153 -0.00051 0.00102 2.78082 R9 2.53532 0.00967 0.06691 -0.13108 -0.06417 2.47115 R10 2.56098 -0.00604 0.00659 -0.02732 -0.02075 2.54023 R11 2.05466 0.00037 -0.00016 -0.00078 -0.00094 2.05372 R12 2.05569 0.00059 -0.00025 -0.00050 -0.00075 2.05494 R13 2.03234 0.00264 0.00062 0.00166 0.00229 2.03462 R14 2.03027 0.00283 0.00269 0.00013 0.00282 2.03308 R15 2.02325 0.00420 0.00369 0.00692 0.01061 2.03386 R16 2.02316 0.00437 0.00430 0.00697 0.01127 2.03443 A1 2.11234 0.00024 -0.00251 0.00036 -0.00220 2.11014 A2 2.10306 0.00188 0.00889 0.00741 0.01629 2.11935 A3 2.06765 -0.00211 -0.00647 -0.00751 -0.01398 2.05366 A4 2.10961 0.00349 0.00192 0.01378 0.01562 2.12523 A5 2.10864 -0.00008 0.00950 -0.00371 0.00572 2.11436 A6 2.06398 -0.00340 -0.01196 -0.00880 -0.02083 2.04316 A7 2.06869 -0.00527 -0.00130 -0.01963 -0.02092 2.04777 A8 2.11115 -0.00392 0.01153 -0.02673 -0.01524 2.09592 A9 2.10325 0.00919 -0.01027 0.04655 0.03624 2.13949 A10 2.05106 -0.00321 0.00383 -0.00909 -0.00527 2.04579 A11 2.11367 0.00872 -0.01573 0.04714 0.03140 2.14507 A12 2.11804 -0.00551 0.01172 -0.03763 -0.02594 2.09211 A13 2.11230 0.00382 0.00022 0.01273 0.01284 2.12515 A14 2.06347 -0.00424 -0.01127 -0.01376 -0.02506 2.03841 A15 2.10734 0.00042 0.01101 0.00131 0.01228 2.11962 A16 2.11172 0.00093 -0.00253 0.00217 -0.00044 2.11128 A17 2.06638 -0.00245 -0.00619 -0.00812 -0.01431 2.05207 A18 2.10506 0.00152 0.00871 0.00606 0.01477 2.11983 A19 2.12997 0.00359 0.00101 0.01872 0.01929 2.14926 A20 2.12648 0.00185 0.01071 -0.00153 0.00875 2.13523 A21 2.02658 -0.00543 -0.01172 -0.01630 -0.02845 1.99813 A22 2.11470 0.00234 0.00944 0.00667 0.01458 2.12928 A23 2.11631 0.00417 0.00599 0.02635 0.03081 2.14712 A24 2.05179 -0.00648 -0.01555 -0.02938 -0.04646 2.00533 D1 0.03529 0.00014 0.01148 -0.01503 -0.00347 0.03182 D2 3.12923 0.00024 -0.00505 0.01673 0.01163 3.14085 D3 -3.08812 -0.00002 0.01898 -0.03246 -0.01342 -3.10154 D4 0.00581 0.00008 0.00245 -0.00070 0.00168 0.00750 D5 -0.01101 0.00001 -0.00273 0.00650 0.00388 -0.00713 D6 3.13884 -0.00021 0.00015 -0.00756 -0.00733 3.13152 D7 3.11277 0.00020 -0.00999 0.02373 0.01376 3.12653 D8 -0.02057 -0.00002 -0.00711 0.00968 0.00256 -0.01801 D9 -0.04029 -0.00033 -0.01476 0.00513 -0.00969 -0.04998 D10 3.08667 -0.00012 -0.01893 0.02023 0.00091 3.08758 D11 -3.13542 -0.00051 0.00099 -0.02595 -0.02486 3.12291 D12 -0.00846 -0.00030 -0.00318 -0.01085 -0.01426 -0.02272 D13 0.02147 0.00044 0.00938 0.01273 0.02194 0.04342 D14 -3.08981 0.00058 0.01666 -0.00248 0.01386 -3.07595 D15 -3.10555 0.00034 0.01339 -0.00166 0.01152 -3.09403 D16 0.06635 0.00048 0.02068 -0.01687 0.00344 0.06979 D17 0.54808 -0.00910 -0.43066 -0.14154 -0.57226 -0.02418 D18 -2.56321 -0.01009 -0.37703 -0.28640 -0.66341 3.05657 D19 -2.60844 -0.00901 -0.43485 -0.12671 -0.56159 3.11316 D20 0.56346 -0.01001 -0.38123 -0.27157 -0.65274 -0.08928 D21 0.00160 -0.00050 -0.00113 -0.02210 -0.02330 -0.02170 D22 3.13008 -0.00015 -0.00618 0.00114 -0.00513 3.12495 D23 3.11280 -0.00038 -0.00882 -0.00528 -0.01443 3.09837 D24 -0.04190 -0.00003 -0.01386 0.01796 0.00374 -0.03816 D25 -0.02041 -0.00020 0.00725 -0.01103 -0.00378 -0.02420 D26 3.10184 0.00023 0.00707 0.04648 0.05354 -3.12780 D27 -3.13053 -0.00010 0.01493 -0.02741 -0.01247 3.14019 D28 -0.00828 0.00032 0.01476 0.03011 0.04486 0.03658 D29 -0.00764 0.00018 -0.00244 0.01266 0.01022 0.00258 D30 3.12552 0.00039 -0.00542 0.02696 0.02172 -3.13595 D31 -3.13579 -0.00015 0.00284 -0.01105 -0.00852 3.13888 D32 -0.00263 0.00006 -0.00015 0.00325 0.00299 0.00035 Item Value Threshold Converged? Maximum Force 0.012193 0.000450 NO RMS Force 0.004258 0.000300 NO Maximum Displacement 1.017073 0.001800 NO RMS Displacement 0.175953 0.001200 NO Predicted change in Energy=-1.665599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369604 0.741104 -0.101072 2 6 0 -1.025755 0.720686 -0.128442 3 6 0 -0.230634 1.952464 -0.020259 4 6 0 -0.973962 3.242359 0.056232 5 6 0 -2.443725 3.172101 0.073769 6 6 0 -3.097029 1.999715 -0.001492 7 1 0 -2.951543 -0.176229 -0.144489 8 1 0 -0.478882 -0.216381 -0.201995 9 1 0 -2.978429 4.115499 0.145750 10 1 0 -4.183460 1.953925 0.006667 11 6 0 -0.377221 4.405640 0.082570 12 6 0 1.094543 1.888348 0.010668 13 1 0 0.693496 4.518335 0.072876 14 1 0 -0.922336 5.330694 0.150381 15 1 0 1.620984 0.950093 -0.019321 16 1 0 1.724277 2.761531 0.012247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344283 0.000000 3 C 2.459495 1.470102 0.000000 4 C 2.868595 2.528957 1.490709 0.000000 5 C 2.438403 2.839184 2.528661 1.471546 0.000000 6 C 1.457109 2.437665 2.866846 2.460673 1.344231 7 H 1.087215 2.124470 3.456893 3.954473 3.393645 8 H 2.121742 1.087462 2.190558 3.503522 3.926635 9 H 3.437751 3.925924 3.500951 2.188213 1.086780 10 H 2.184632 3.392674 3.952918 3.458815 2.124884 11 C 4.175182 3.747534 2.459702 1.307676 2.406686 12 C 3.650886 2.424552 1.327088 2.472678 3.764485 13 H 4.866242 4.173547 2.728806 2.099716 3.413870 14 H 4.818937 4.619591 3.452537 2.091094 2.641973 15 H 3.996893 2.658902 2.105526 3.463226 4.633340 16 H 4.566709 3.427466 2.115969 2.741099 4.188627 6 7 8 9 10 6 C 0.000000 7 H 2.185485 0.000000 8 H 3.435982 2.473655 0.000000 9 H 2.124214 4.301614 5.013366 0.000000 10 H 1.087426 2.465364 4.298565 2.478678 0.000000 11 C 3.632203 5.260438 4.631888 2.618102 4.528148 12 C 4.193070 4.545037 2.636432 4.644088 5.278413 13 H 4.551600 5.947477 4.885443 3.694675 5.510471 14 H 3.980927 5.876294 5.575918 2.388355 4.696611 15 H 4.833392 4.710867 2.409039 5.585843 5.890664 16 H 4.881142 5.524337 3.710495 4.895559 5.962686 11 12 13 14 15 11 C 0.000000 12 C 2.916852 0.000000 13 H 1.076675 2.661116 0.000000 14 H 1.075860 3.992127 1.810208 0.000000 15 H 3.992995 1.076271 3.687964 5.068229 0.000000 16 H 2.669145 1.076577 2.037779 3.691103 1.814655 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 -1.828866 -0.743816 -0.012371 2 6 0 -0.669593 -1.423971 -0.036250 3 6 0 0.630576 -0.738971 0.002895 4 6 0 0.618991 0.751693 0.004473 5 6 0 -0.694709 1.414473 0.023490 6 6 0 -1.841358 0.713000 0.014070 7 1 0 -2.787260 -1.257095 -0.004417 8 1 0 -0.655674 -2.511176 -0.055341 9 1 0 -0.694966 2.501117 0.040671 10 1 0 -2.809540 1.208016 0.022980 11 6 0 1.710622 1.470607 -0.034526 12 6 0 1.753678 -1.444983 0.039676 13 1 0 2.697943 1.041395 -0.048810 14 1 0 1.692181 2.546217 -0.020480 15 1 0 1.750382 -2.520971 0.064112 16 1 0 2.730888 -0.995698 -0.007450 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2344493 2.3956983 1.3768416 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 187.3611885503 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000481 -0.000185 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.902196020666E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.002702204 -0.001188719 0.000029369 2 6 -0.001214973 -0.001057288 0.003689544 3 6 -0.020236365 0.001421305 -0.000555254 4 6 -0.021127913 -0.043004718 -0.003957482 5 6 -0.002170609 -0.002192361 0.000276950 6 6 -0.002790482 -0.001422149 0.000023982 7 1 -0.001549394 -0.000349573 -0.000945067 8 1 0.001544068 -0.000692506 -0.000662237 9 1 -0.000536011 0.001651689 0.000172241 10 1 -0.001057024 -0.001001405 0.000044225 11 6 0.021190051 0.040156163 0.004021357 12 6 0.017707125 -0.001439405 -0.004005127 13 1 0.003486457 0.003765658 -0.000749766 14 1 0.001168044 0.005772401 -0.000680037 15 1 0.004519595 -0.000871211 0.000278310 16 1 0.003769638 0.000452118 0.003018993 ------------------------------------------------------------------- Cartesian Forces: Max 0.043004718 RMS 0.010503677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056052960 RMS 0.007553128 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= -9.81D-03 DEPred=-1.67D-02 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.4000D+00 3.7208D+00 Trust test= 5.89D-01 RLast= 1.24D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00243 0.00259 0.01511 0.01532 Eigenvalues --- 0.01738 0.02127 0.02154 0.02155 0.02155 Eigenvalues --- 0.02157 0.02159 0.02238 0.10294 0.15981 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16061 0.21351 0.21999 0.24354 0.24687 Eigenvalues --- 0.25007 0.27220 0.32522 0.33713 0.33723 Eigenvalues --- 0.33726 0.33988 0.37058 0.37230 0.37232 Eigenvalues --- 0.37568 0.41553 0.43751 0.44731 0.46373 Eigenvalues --- 0.46706 0.54203 RFO step: Lambda=-9.59001889D-03 EMin= 2.38064600D-03 Quartic linear search produced a step of -0.20419. Iteration 1 RMS(Cart)= 0.06207419 RMS(Int)= 0.00163804 Iteration 2 RMS(Cart)= 0.00209817 RMS(Int)= 0.00033971 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00033970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54033 0.00441 0.00573 -0.02233 -0.01664 2.52369 R2 2.75354 0.00022 -0.00210 0.01821 0.01604 2.76958 R3 2.05454 0.00116 0.00022 0.00044 0.00066 2.05520 R4 2.77809 0.00471 -0.00551 0.04428 0.03880 2.81689 R5 2.05500 0.00142 0.00000 0.00168 0.00168 2.05668 R6 2.81703 0.00387 -0.00608 0.04787 0.04187 2.85891 R7 2.50783 0.02603 0.00985 0.02696 0.03681 2.54465 R8 2.78082 0.00650 -0.00021 0.02648 0.02630 2.80712 R9 2.47115 0.05605 0.01310 0.12749 0.14059 2.61174 R10 2.54023 0.00401 0.00424 -0.01535 -0.01115 2.52908 R11 2.05372 0.00171 0.00019 0.00143 0.00163 2.05534 R12 2.05494 0.00110 0.00015 0.00073 0.00088 2.05582 R13 2.03462 0.00387 -0.00047 0.01456 0.01410 2.04872 R14 2.03308 0.00433 -0.00057 0.01665 0.01608 2.04916 R15 2.03386 0.00296 -0.00217 0.01868 0.01651 2.05037 R16 2.03443 0.00258 -0.00230 0.01869 0.01639 2.05082 A1 2.11014 -0.00058 0.00045 -0.00456 -0.00423 2.10592 A2 2.11935 0.00139 -0.00333 0.02454 0.02128 2.14063 A3 2.05366 -0.00081 0.00286 -0.01994 -0.01703 2.03663 A4 2.12523 0.00198 -0.00319 0.02402 0.02079 2.14602 A5 2.11436 0.00001 -0.00117 0.00980 0.00860 2.12296 A6 2.04316 -0.00196 0.00425 -0.03326 -0.02905 2.01411 A7 2.04777 -0.00083 0.00427 -0.02329 -0.01891 2.02886 A8 2.09592 0.00036 0.00311 -0.00918 -0.00614 2.08977 A9 2.13949 0.00047 -0.00740 0.03244 0.02496 2.16445 A10 2.04579 -0.00208 0.00108 -0.01668 -0.01550 2.03029 A11 2.14507 0.00013 -0.00641 0.02798 0.02151 2.16659 A12 2.09211 0.00196 0.00530 -0.01112 -0.00588 2.08622 A13 2.12515 0.00221 -0.00262 0.02321 0.02055 2.14570 A14 2.03841 -0.00146 0.00512 -0.03482 -0.02970 2.00871 A15 2.11962 -0.00075 -0.00251 0.01156 0.00906 2.12868 A16 2.11128 -0.00068 0.00009 -0.00297 -0.00301 2.10827 A17 2.05207 -0.00064 0.00292 -0.02008 -0.01710 2.03497 A18 2.11983 0.00132 -0.00302 0.02304 0.02009 2.13992 A19 2.14926 0.00189 -0.00394 0.03340 0.02846 2.17773 A20 2.13523 0.00310 -0.00179 0.03162 0.02884 2.16407 A21 1.99813 -0.00494 0.00581 -0.06261 -0.05780 1.94032 A22 2.12928 0.00289 -0.00298 0.03329 0.02902 2.15829 A23 2.14712 0.00156 -0.00629 0.03891 0.03132 2.17844 A24 2.00533 -0.00430 0.00949 -0.06786 -0.05967 1.94567 D1 0.03182 -0.00061 0.00071 -0.01136 -0.01062 0.02120 D2 3.14085 0.00021 -0.00237 0.00862 0.00640 -3.13593 D3 -3.10154 -0.00082 0.00274 -0.01789 -0.01518 -3.11671 D4 0.00750 0.00000 -0.00034 0.00209 0.00184 0.00933 D5 -0.00713 0.00026 -0.00079 0.00660 0.00587 -0.00126 D6 3.13152 0.00020 0.00150 0.00068 0.00221 3.13372 D7 3.12653 0.00047 -0.00281 0.01310 0.01034 3.13687 D8 -0.01801 0.00041 -0.00052 0.00717 0.00668 -0.01133 D9 -0.04998 0.00052 0.00198 -0.00053 0.00130 -0.04867 D10 3.08758 0.00022 -0.00019 -0.00921 -0.00935 3.07823 D11 3.12291 -0.00031 0.00508 -0.02045 -0.01534 3.10757 D12 -0.02272 -0.00060 0.00291 -0.02913 -0.02600 -0.04872 D13 0.04342 -0.00016 -0.00448 0.01615 0.01163 0.05504 D14 -3.07595 -0.00050 -0.00283 0.00660 0.00371 -3.07224 D15 -3.09403 0.00014 -0.00235 0.02518 0.02287 -3.07115 D16 0.06979 -0.00020 -0.00070 0.01562 0.01495 0.08474 D17 -0.02418 -0.00012 0.11685 -0.11150 0.00545 -0.01873 D18 3.05657 0.00276 0.13546 -0.02309 0.11244 -3.11418 D19 3.11316 -0.00043 0.11467 -0.12080 -0.00619 3.10696 D20 -0.08928 0.00245 0.13328 -0.03239 0.10079 0.01151 D21 -0.02170 -0.00028 0.00476 -0.02305 -0.01827 -0.03997 D22 3.12495 -0.00011 0.00105 -0.01029 -0.00926 3.11569 D23 3.09837 0.00003 0.00295 -0.01327 -0.01036 3.08801 D24 -0.03816 0.00020 -0.00076 -0.00051 -0.00135 -0.03951 D25 -0.02420 0.00092 0.00077 0.06354 0.06433 0.04013 D26 -3.12780 -0.00069 -0.01093 -0.01680 -0.02768 3.12770 D27 3.14019 0.00062 0.00255 0.05379 0.05628 -3.08672 D28 0.03658 -0.00099 -0.00916 -0.02655 -0.03573 0.00085 D29 0.00258 0.00023 -0.00209 0.01160 0.00951 0.01209 D30 -3.13595 0.00029 -0.00444 0.01783 0.01347 -3.12248 D31 3.13888 0.00006 0.00174 -0.00188 -0.00022 3.13866 D32 0.00035 0.00012 -0.00061 0.00435 0.00373 0.00409 Item Value Threshold Converged? Maximum Force 0.056053 0.000450 NO RMS Force 0.007553 0.000300 NO Maximum Displacement 0.274089 0.001800 NO RMS Displacement 0.062774 0.001200 NO Predicted change in Energy=-5.944232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384216 0.719494 -0.107618 2 6 0 -1.049153 0.704580 -0.137406 3 6 0 -0.221744 1.939732 -0.028818 4 6 0 -0.978767 3.246934 0.054295 5 6 0 -2.460523 3.148897 0.091553 6 6 0 -3.115066 1.984394 0.010123 7 1 0 -2.982527 -0.186914 -0.164591 8 1 0 -0.490543 -0.224910 -0.229650 9 1 0 -2.983594 4.098688 0.176725 10 1 0 -4.201018 1.920283 0.020517 11 6 0 -0.377510 4.491111 0.079646 12 6 0 1.120873 1.843191 0.007346 13 1 0 0.690405 4.663376 0.007323 14 1 0 -0.922905 5.427151 0.126788 15 1 0 1.657025 0.900350 -0.021536 16 1 0 1.799983 2.683526 0.109394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335479 0.000000 3 C 2.484246 1.490636 0.000000 4 C 2.896455 2.550542 1.512867 0.000000 5 C 2.438747 2.831796 2.547293 1.485463 0.000000 6 C 1.465597 2.434684 2.893929 2.481881 1.338329 7 H 1.087565 2.129187 3.487547 3.981743 3.386109 8 H 2.119620 1.088350 2.190494 3.517483 3.920021 9 H 3.443698 3.919274 3.511575 2.181698 1.087641 10 H 2.181532 3.381882 3.979627 3.484830 2.131633 11 C 4.276334 3.851756 2.558429 1.382074 2.478028 12 C 3.682603 2.454873 1.346569 2.526101 3.812919 13 H 5.002071 4.326554 2.872553 2.189669 3.497012 14 H 4.934816 4.731640 3.560609 2.182138 2.748810 15 H 4.046202 2.715722 2.147124 3.529816 4.692862 16 H 4.627314 3.477744 2.158636 2.835827 4.285883 6 7 8 9 10 6 C 0.000000 7 H 2.182354 0.000000 8 H 3.438987 2.493123 0.000000 9 H 2.124920 4.299173 5.007389 0.000000 10 H 1.087892 2.441161 4.293258 2.500394 0.000000 11 C 3.712503 5.360008 4.727504 2.637252 4.607805 12 C 4.238293 4.581352 2.632465 4.686428 5.322466 13 H 4.653876 6.086485 5.034495 3.721000 5.608097 14 H 4.083107 5.987042 5.679770 2.452294 4.801608 15 H 4.893772 4.767394 2.433427 5.639505 5.946318 16 H 4.965515 5.584523 3.717588 4.988970 6.049995 11 12 13 14 15 11 C 0.000000 12 C 3.043329 0.000000 13 H 1.084135 2.852849 0.000000 14 H 1.084367 4.127477 1.788965 0.000000 15 H 4.128333 1.085008 3.885300 5.212482 0.000000 16 H 2.830145 1.085249 2.271869 3.865476 1.793682 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 -1.873275 -0.686575 -0.019941 2 6 0 -0.744125 -1.399297 -0.043444 3 6 0 0.609302 -0.775950 -0.002585 4 6 0 0.649455 0.736377 0.002324 5 6 0 -0.663529 1.430146 0.039177 6 6 0 -1.832001 0.777839 0.022073 7 1 0 -2.858309 -1.147500 -0.027213 8 1 0 -0.756237 -2.486968 -0.079944 9 1 0 -0.610711 2.516132 0.067596 10 1 0 -2.790668 1.292010 0.031753 11 6 0 1.812659 1.481480 -0.041344 12 6 0 1.703988 -1.558698 0.044468 13 1 0 2.810825 1.065591 -0.119131 14 1 0 1.838255 2.565508 -0.050194 15 1 0 1.667447 -2.642744 0.071901 16 1 0 2.724551 -1.193955 0.100859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1158007 2.3301208 1.3341360 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 185.6261944518 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.000563 0.000111 0.018131 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.912648204073E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.012695269 0.005398474 0.000754895 2 6 0.018648375 0.008480026 0.001141792 3 6 -0.007716304 0.009281001 0.000402527 4 6 0.020248486 0.024390399 -0.000374555 5 6 0.015762441 0.010132007 0.000320654 6 6 -0.001170997 -0.010699938 -0.000918642 7 1 -0.000003845 -0.000903680 -0.000525334 8 1 0.000803752 -0.000935190 -0.000213917 9 1 -0.001416718 0.001021361 0.000324685 10 1 -0.000577137 0.000681317 0.000413473 11 6 -0.016135839 -0.039704928 -0.004384485 12 6 -0.004503724 0.002655993 0.002993230 13 1 -0.003801001 -0.004881099 0.001721692 14 1 -0.000762679 -0.005736452 0.000900276 15 1 -0.002585759 0.001842947 -0.001334445 16 1 -0.004093781 -0.001022237 -0.001221845 ------------------------------------------------------------------- Cartesian Forces: Max 0.039704928 RMS 0.009394700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054338966 RMS 0.007883947 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 6 5 DE= 1.05D-03 DEPred=-5.94D-03 R=-1.76D-01 Trust test=-1.76D-01 RLast= 2.80D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55683. Iteration 1 RMS(Cart)= 0.03498147 RMS(Int)= 0.00051786 Iteration 2 RMS(Cart)= 0.00060677 RMS(Int)= 0.00009269 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52369 0.01109 0.00926 0.00000 0.00927 2.53296 R2 2.76958 -0.00389 -0.00893 0.00000 -0.00891 2.76067 R3 2.05520 0.00078 -0.00037 0.00000 -0.00037 2.05483 R4 2.81689 -0.01174 -0.02161 0.00000 -0.02162 2.79528 R5 2.05668 0.00123 -0.00093 0.00000 -0.00093 2.05575 R6 2.85891 -0.02372 -0.02332 0.00000 -0.02334 2.83557 R7 2.54465 -0.01139 -0.02050 0.00000 -0.02050 2.52415 R8 2.80712 -0.01126 -0.01464 0.00000 -0.01465 2.79247 R9 2.61174 -0.05434 -0.07829 0.00000 -0.07829 2.53346 R10 2.52908 0.00728 0.00621 0.00000 0.00622 2.53530 R11 2.05534 0.00160 -0.00091 0.00000 -0.00091 2.05444 R12 2.05582 0.00054 -0.00049 0.00000 -0.00049 2.05533 R13 2.04872 -0.00463 -0.00785 0.00000 -0.00785 2.04087 R14 2.04916 -0.00453 -0.00895 0.00000 -0.00895 2.04020 R15 2.05037 -0.00284 -0.00919 0.00000 -0.00919 2.04118 R16 2.05082 -0.00347 -0.00913 0.00000 -0.00913 2.04170 A1 2.10592 -0.00224 0.00235 0.00000 0.00238 2.10830 A2 2.14063 0.00058 -0.01185 0.00000 -0.01186 2.12877 A3 2.03663 0.00166 0.00948 0.00000 0.00947 2.04610 A4 2.14602 -0.00306 -0.01157 0.00000 -0.01156 2.13445 A5 2.12296 0.00174 -0.00479 0.00000 -0.00478 2.11818 A6 2.01411 0.00133 0.01617 0.00000 0.01618 2.03030 A7 2.02886 0.00427 0.01053 0.00000 0.01050 2.03936 A8 2.08977 0.00244 0.00342 0.00000 0.00344 2.09321 A9 2.16445 -0.00671 -0.01390 0.00000 -0.01388 2.15057 A10 2.03029 0.00701 0.00863 0.00000 0.00861 2.03890 A11 2.16659 -0.00840 -0.01198 0.00000 -0.01196 2.15462 A12 2.08622 0.00140 0.00328 0.00000 0.00329 2.08952 A13 2.14570 -0.00318 -0.01145 0.00000 -0.01143 2.13427 A14 2.00871 0.00236 0.01654 0.00000 0.01653 2.02525 A15 2.12868 0.00082 -0.00505 0.00000 -0.00505 2.12364 A16 2.10827 -0.00280 0.00168 0.00000 0.00171 2.10998 A17 2.03497 0.00217 0.00952 0.00000 0.00950 2.04448 A18 2.13992 0.00063 -0.01119 0.00000 -0.01120 2.12872 A19 2.17773 -0.00316 -0.01585 0.00000 -0.01559 2.16214 A20 2.16407 -0.00203 -0.01606 0.00000 -0.01580 2.14827 A21 1.94032 0.00526 0.03219 0.00000 0.03245 1.97277 A22 2.15829 -0.00019 -0.01616 0.00000 -0.01580 2.14250 A23 2.17844 -0.00245 -0.01744 0.00000 -0.01708 2.16137 A24 1.94567 0.00270 0.03323 0.00000 0.03359 1.97925 D1 0.02120 -0.00024 0.00591 0.00000 0.00590 0.02710 D2 -3.13593 0.00004 -0.00356 0.00000 -0.00360 -3.13954 D3 -3.11671 -0.00032 0.00845 0.00000 0.00846 -3.10826 D4 0.00933 -0.00005 -0.00102 0.00000 -0.00105 0.00829 D5 -0.00126 0.00011 -0.00327 0.00000 -0.00329 -0.00455 D6 3.13372 0.00018 -0.00123 0.00000 -0.00124 3.13248 D7 3.13687 0.00018 -0.00576 0.00000 -0.00577 3.13110 D8 -0.01133 0.00025 -0.00372 0.00000 -0.00372 -0.01506 D9 -0.04867 0.00007 -0.00073 0.00000 -0.00069 -0.04936 D10 3.07823 0.00027 0.00521 0.00000 0.00522 3.08344 D11 3.10757 -0.00020 0.00854 0.00000 0.00852 3.11609 D12 -0.04872 0.00000 0.01448 0.00000 0.01443 -0.03429 D13 0.05504 0.00031 -0.00647 0.00000 -0.00645 0.04859 D14 -3.07224 -0.00007 -0.00206 0.00000 -0.00203 -3.07428 D15 -3.07115 0.00001 -0.01274 0.00000 -0.01274 -3.08390 D16 0.08474 -0.00037 -0.00833 0.00000 -0.00832 0.07642 D17 -0.01873 0.00094 -0.00304 0.00000 -0.00306 -0.02178 D18 -3.11418 -0.00094 -0.06261 0.00000 -0.06263 3.10637 D19 3.10696 0.00126 0.00345 0.00000 0.00347 3.11043 D20 0.01151 -0.00062 -0.05612 0.00000 -0.05611 -0.04460 D21 -0.03997 -0.00009 0.01018 0.00000 0.01018 -0.02980 D22 3.11569 -0.00028 0.00515 0.00000 0.00517 3.12086 D23 3.08801 0.00018 0.00577 0.00000 0.00579 3.09380 D24 -0.03951 0.00000 0.00075 0.00000 0.00078 -0.03872 D25 0.04013 -0.00111 -0.03582 0.00000 -0.03583 0.00430 D26 3.12770 0.00102 0.01541 0.00000 0.01540 -3.14008 D27 -3.08672 -0.00155 -0.03134 0.00000 -0.03133 -3.11805 D28 0.00085 0.00059 0.01990 0.00000 0.01991 0.02076 D29 0.01209 -0.00012 -0.00530 0.00000 -0.00530 0.00680 D30 -3.12248 -0.00020 -0.00750 0.00000 -0.00752 -3.13001 D31 3.13866 0.00009 0.00012 0.00000 0.00016 3.13882 D32 0.00409 0.00001 -0.00208 0.00000 -0.00207 0.00202 Item Value Threshold Converged? Maximum Force 0.054339 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.152904 0.001800 NO RMS Displacement 0.034967 0.001200 NO Predicted change in Energy=-2.108317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376291 0.731400 -0.103984 2 6 0 -1.036328 0.713399 -0.132434 3 6 0 -0.226902 1.946728 -0.024043 4 6 0 -0.976279 3.244294 0.055410 5 6 0 -2.451448 3.161752 0.081699 6 6 0 -3.105259 1.992827 0.003633 7 1 0 -2.965507 -0.181150 -0.153470 8 1 0 -0.484250 -0.220380 -0.214267 9 1 0 -2.981058 4.107992 0.159572 10 1 0 -4.191515 1.938893 0.012807 11 6 0 -0.377114 4.443322 0.081267 12 6 0 1.106103 1.868327 0.009182 13 1 0 0.693202 4.582463 0.043554 14 1 0 -0.922168 5.373419 0.139880 15 1 0 1.637163 0.928213 -0.020336 16 1 0 1.758370 2.728383 0.055623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340386 0.000000 3 C 2.470483 1.479196 0.000000 4 C 2.880985 2.538567 1.500519 0.000000 5 C 2.438593 2.835992 2.536941 1.477710 0.000000 6 C 1.460881 2.436376 2.878859 2.470102 1.341622 7 H 1.087370 2.126592 3.470530 3.966652 3.390363 8 H 2.120817 1.087855 2.190610 3.509813 3.923810 9 H 3.440432 3.923073 3.505731 2.185397 1.087161 10 H 2.183282 3.387940 3.964792 3.470393 2.127901 11 C 4.220117 3.793752 2.503324 1.340647 2.438295 12 C 3.665034 2.438016 1.335722 2.496345 3.786077 13 H 4.926889 4.241686 2.792536 2.139627 3.450898 14 H 4.870552 4.669366 3.500354 2.131487 2.689526 15 H 4.019147 2.684449 2.124176 3.492857 4.660027 16 H 4.594436 3.450488 2.135097 2.782889 4.232146 6 7 8 9 10 6 C 0.000000 7 H 2.184122 0.000000 8 H 3.437362 2.482312 0.000000 9 H 2.124539 4.300579 5.010849 0.000000 10 H 1.087633 2.454654 4.296259 2.488320 0.000000 11 C 3.667932 5.304774 4.674284 2.626614 4.563606 12 C 4.213205 4.561230 2.634738 4.663003 5.298089 13 H 4.597403 6.009741 4.951784 3.706584 5.554266 14 H 4.026518 5.925751 5.622080 2.416758 4.743495 15 H 4.860509 4.736348 2.420179 5.609931 5.915747 16 H 4.919211 5.551948 3.714484 4.937236 6.002188 11 12 13 14 15 11 C 0.000000 12 C 2.972495 0.000000 13 H 1.079981 2.745579 0.000000 14 H 1.079630 4.051745 1.801197 0.000000 15 H 4.052607 1.080143 3.774743 5.131832 0.000000 16 H 2.738972 1.080420 2.138303 3.766776 1.805844 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 -1.848667 -0.719265 -0.015658 2 6 0 -0.702440 -1.413699 -0.039322 3 6 0 0.621501 -0.755206 0.000526 4 6 0 0.632228 0.745271 0.003490 5 6 0 -0.681472 1.421360 0.030379 6 6 0 -1.837831 0.741198 0.017551 7 1 0 -2.819091 -1.209826 -0.014452 8 1 0 -0.699773 -2.501223 -0.066035 9 1 0 -0.658567 2.508055 0.052487 10 1 0 -2.802001 1.244423 0.026791 11 6 0 1.755252 1.476336 -0.037679 12 6 0 1.732867 -1.495010 0.041873 13 1 0 2.747935 1.053108 -0.080333 14 1 0 1.756171 2.555959 -0.033917 15 1 0 1.715591 -2.574707 0.067694 16 1 0 2.731103 -1.081695 0.040807 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1814877 2.3661462 1.3576543 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 186.5795716000 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000215 0.000043 0.007897 Ang= -0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000349 -0.000069 -0.010234 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.877609931114E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.007061669 0.001776145 0.000331993 2 6 0.007605582 0.003382720 0.002577823 3 6 -0.014427965 0.005316224 -0.000209163 4 6 -0.000044843 -0.009221631 -0.002144441 5 6 0.006051884 0.003264217 0.000333993 6 6 -0.002014796 -0.005532017 -0.000366933 7 1 -0.000859462 -0.000585810 -0.000755207 8 1 0.001213561 -0.000790388 -0.000463417 9 1 -0.000920025 0.001365086 0.000239213 10 1 -0.000836026 -0.000254365 0.000202768 11 6 0.002216218 0.000496471 0.000100912 12 6 0.007438637 0.000577108 -0.000908738 13 1 -0.000102676 -0.000151476 0.000287076 14 1 0.000303745 0.000428646 -0.000026705 15 1 0.001288445 0.000361464 -0.000417755 16 1 0.000149391 -0.000432395 0.001218578 ------------------------------------------------------------------- Cartesian Forces: Max 0.014427965 RMS 0.003566669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009049576 RMS 0.002105564 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 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00240 0.00255 0.01506 0.01526 Eigenvalues --- 0.01682 0.02146 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02206 0.13218 0.15960 Eigenvalues --- 0.15996 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16088 0.21993 0.22005 0.24320 0.24995 Eigenvalues --- 0.26419 0.27032 0.32974 0.33713 0.33722 Eigenvalues --- 0.33726 0.34364 0.37097 0.37229 0.37233 Eigenvalues --- 0.37535 0.42264 0.44715 0.46135 0.46364 Eigenvalues --- 0.47147 0.82702 RFO step: Lambda=-1.37687143D-03 EMin= 2.37965441D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.02560509 RMS(Int)= 0.00069932 Iteration 2 RMS(Cart)= 0.00067841 RMS(Int)= 0.00020493 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00020493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53296 0.00728 0.00000 0.01967 0.01967 2.55263 R2 2.76067 -0.00165 0.00000 -0.00805 -0.00807 2.75259 R3 2.05483 0.00099 0.00000 0.00375 0.00375 2.05858 R4 2.79528 -0.00281 0.00000 -0.01315 -0.01314 2.78213 R5 2.05575 0.00133 0.00000 0.00479 0.00479 2.06054 R6 2.83557 -0.00905 0.00000 -0.02827 -0.02826 2.80731 R7 2.52415 0.00883 0.00000 0.03731 0.03731 2.56146 R8 2.79247 -0.00167 0.00000 -0.01137 -0.01136 2.78110 R9 2.53346 0.00178 -0.00001 0.00384 0.00383 2.53729 R10 2.53530 0.00539 0.00000 0.01534 0.01534 2.55064 R11 2.05444 0.00165 0.00000 0.00580 0.00580 2.06024 R12 2.05533 0.00085 0.00000 0.00328 0.00328 2.05861 R13 2.04087 -0.00013 0.00000 -0.00159 -0.00159 2.03928 R14 2.04020 0.00021 0.00000 -0.00082 -0.00082 2.03938 R15 2.04118 0.00033 0.00000 -0.00014 -0.00014 2.04104 R16 2.04170 -0.00020 0.00000 -0.00164 -0.00164 2.04006 A1 2.10830 -0.00138 0.00000 -0.00284 -0.00287 2.10543 A2 2.12877 0.00107 0.00000 0.00168 0.00169 2.13046 A3 2.04610 0.00032 0.00000 0.00119 0.00120 2.04730 A4 2.13445 -0.00033 0.00000 -0.00271 -0.00281 2.13165 A5 2.11818 0.00081 0.00000 0.00308 0.00299 2.12117 A6 2.03030 -0.00047 0.00000 0.00015 0.00007 2.03037 A7 2.03936 0.00154 0.00000 0.00518 0.00519 2.04456 A8 2.09321 0.00142 0.00000 0.00594 0.00593 2.09914 A9 2.15057 -0.00296 0.00000 -0.01115 -0.01117 2.13941 A10 2.03890 0.00216 0.00000 0.00806 0.00803 2.04692 A11 2.15462 -0.00397 0.00000 -0.01500 -0.01507 2.13955 A12 2.08952 0.00182 0.00000 0.00726 0.00719 2.09671 A13 2.13427 -0.00028 0.00000 -0.00293 -0.00294 2.13133 A14 2.02525 0.00028 0.00000 0.00501 0.00502 2.03026 A15 2.12364 0.00000 0.00000 -0.00210 -0.00210 2.12154 A16 2.10998 -0.00170 0.00000 -0.00454 -0.00457 2.10541 A17 2.04448 0.00065 0.00000 0.00317 0.00318 2.04766 A18 2.12872 0.00105 0.00000 0.00137 0.00139 2.13011 A19 2.16214 -0.00049 0.00000 -0.00574 -0.00672 2.15542 A20 2.14827 0.00074 0.00000 0.00113 0.00016 2.14843 A21 1.97277 -0.00024 0.00001 0.00480 0.00383 1.97660 A22 2.14250 0.00148 0.00000 0.00650 0.00633 2.14883 A23 2.16137 -0.00035 0.00000 -0.00442 -0.00459 2.15678 A24 1.97925 -0.00113 0.00001 -0.00171 -0.00186 1.97739 D1 0.02710 -0.00044 0.00000 -0.02066 -0.02067 0.00643 D2 -3.13954 0.00013 0.00000 0.00521 0.00525 -3.13428 D3 -3.10826 -0.00060 0.00000 -0.02678 -0.02681 -3.13506 D4 0.00829 -0.00002 0.00000 -0.00090 -0.00089 0.00740 D5 -0.00455 0.00020 0.00000 0.01061 0.01059 0.00604 D6 3.13248 0.00020 0.00000 0.01054 0.01051 -3.14019 D7 3.13110 0.00034 0.00000 0.01645 0.01644 -3.13564 D8 -0.01506 0.00035 0.00000 0.01637 0.01637 0.00131 D9 -0.04936 0.00030 0.00000 0.01367 0.01371 -0.03565 D10 3.08344 0.00024 0.00000 0.00906 0.00908 3.09252 D11 3.11609 -0.00027 0.00000 -0.01103 -0.01098 3.10511 D12 -0.03429 -0.00033 0.00000 -0.01563 -0.01562 -0.04991 D13 0.04859 0.00005 0.00000 0.00272 0.00273 0.05132 D14 -3.07428 -0.00030 0.00000 -0.01696 -0.01688 -3.09115 D15 -3.08390 0.00008 0.00000 0.00740 0.00738 -3.07651 D16 0.07642 -0.00027 0.00000 -0.01228 -0.01222 0.06420 D17 -0.02178 0.00042 0.00000 0.03529 0.03528 0.01350 D18 3.10637 0.00107 -0.00001 0.07127 0.07125 -3.10557 D19 3.11043 0.00038 0.00000 0.03047 0.03048 3.14092 D20 -0.04460 0.00103 -0.00001 0.06645 0.06644 0.02185 D21 -0.02980 -0.00019 0.00000 -0.01201 -0.01208 -0.04188 D22 3.12086 -0.00018 0.00000 -0.00972 -0.00981 3.11105 D23 3.09380 0.00008 0.00000 0.00665 0.00677 3.10057 D24 -0.03872 0.00010 0.00000 0.00894 0.00904 -0.02969 D25 0.00430 -0.00006 -0.00001 -0.07068 -0.07069 -0.06639 D26 -3.14008 0.00015 0.00000 0.01699 0.01692 -3.12316 D27 -3.11805 -0.00043 -0.00001 -0.09090 -0.09084 3.07430 D28 0.02076 -0.00021 0.00000 -0.00324 -0.00323 0.01753 D29 0.00680 0.00008 0.00000 0.00603 0.00601 0.01281 D30 -3.13001 0.00008 0.00000 0.00611 0.00608 -3.12392 D31 3.13882 0.00007 0.00000 0.00365 0.00366 -3.14071 D32 0.00202 0.00007 0.00000 0.00373 0.00373 0.00575 Item Value Threshold Converged? Maximum Force 0.009050 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.087418 0.001800 NO RMS Displacement 0.025494 0.001200 NO Predicted change in Energy=-7.108780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389091 0.730231 -0.097150 2 6 0 -1.038580 0.715637 -0.120543 3 6 0 -0.240491 1.949777 -0.034264 4 6 0 -0.983789 3.234193 0.034150 5 6 0 -2.453080 3.161798 0.076995 6 6 0 -3.116010 1.988101 0.008039 7 1 0 -2.978430 -0.184109 -0.155057 8 1 0 -0.479730 -0.216774 -0.205658 9 1 0 -2.981839 4.111873 0.156826 10 1 0 -4.204069 1.937029 0.023592 11 6 0 -0.366699 4.426415 0.058258 12 6 0 1.113198 1.887382 -0.003942 13 1 0 0.705836 4.541355 0.089814 14 1 0 -0.897727 5.363580 0.124519 15 1 0 1.662377 0.958622 -0.052499 16 1 0 1.748844 2.754776 0.091010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350793 0.000000 3 C 2.471383 1.472240 0.000000 4 C 2.874359 2.523897 1.485563 0.000000 5 C 2.438635 2.832585 2.525258 1.471697 0.000000 6 C 1.456610 2.439552 2.876085 2.469775 1.349739 7 H 1.089353 2.138633 3.473380 3.962219 3.394840 8 H 2.134069 1.090389 2.186448 3.495820 3.922850 9 H 3.442580 3.922704 3.496594 2.185766 1.090230 10 H 2.182908 3.396012 3.964021 3.471736 2.137493 11 C 4.216159 3.775349 2.481577 1.342674 2.439793 12 C 3.689678 2.452903 1.355466 2.492530 3.788011 13 H 4.913064 4.209911 2.761740 2.136961 3.447041 14 H 4.872497 4.656529 3.480118 2.133040 2.696150 15 H 4.058147 2.712718 2.145607 3.491122 4.669876 16 H 4.610498 3.460140 2.149690 2.774952 4.221614 6 7 8 9 10 6 C 0.000000 7 H 2.182665 0.000000 8 H 3.443415 2.499425 0.000000 9 H 2.133201 4.307290 5.012896 0.000000 10 H 1.089369 2.456285 4.308378 2.498309 0.000000 11 C 3.675133 5.303166 4.652056 2.635831 4.574238 12 C 4.230424 4.588609 2.646807 4.662997 5.317571 13 H 4.596988 5.996981 4.912500 3.713205 5.558243 14 H 4.040817 5.931639 5.605719 2.431324 4.762703 15 H 4.888402 4.780528 2.448191 5.617433 5.947963 16 H 4.925593 5.571778 3.726213 4.921931 6.009195 11 12 13 14 15 11 C 0.000000 12 C 2.939499 0.000000 13 H 1.079138 2.686690 0.000000 14 H 1.079194 4.017993 1.802407 0.000000 15 H 4.019329 1.080070 3.710957 5.097953 0.000000 16 H 2.696474 1.079552 2.068751 3.716358 1.803951 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 -1.846248 -0.741794 -0.013892 2 6 0 -0.678653 -1.420858 -0.029213 3 6 0 0.625113 -0.737428 -0.004506 4 6 0 0.611844 0.748070 -0.008605 5 6 0 -0.701510 1.411013 0.030135 6 6 0 -1.857533 0.714373 0.020233 7 1 0 -2.810351 -1.248791 -0.026180 8 1 0 -0.653025 -2.510466 -0.061533 9 1 0 -0.692372 2.500888 0.056400 10 1 0 -2.829216 1.206717 0.032634 11 6 0 1.736125 1.481189 -0.044720 12 6 0 1.773107 -1.456958 0.036376 13 1 0 2.726745 1.054293 -0.013565 14 1 0 1.736643 2.560299 -0.031330 15 1 0 1.792904 -2.536840 0.040314 16 1 0 2.755203 -1.011747 0.088405 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2207712 2.3480700 1.3586662 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 186.5865088763 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000130 -0.000040 -0.007466 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.877350444527E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.004615572 -0.000625009 -0.000229047 2 6 -0.003349769 -0.000058527 -0.000822345 3 6 0.013670967 -0.001264473 0.000848087 4 6 0.000455079 -0.001174214 -0.000208851 5 6 -0.002770621 -0.002818271 -0.001896871 6 6 0.001111977 0.003286350 0.000209507 7 1 0.000566527 0.000273311 -0.000034136 8 1 -0.000394443 0.000195052 0.000275062 9 1 -0.000132058 -0.000339275 0.000076456 10 1 0.000470107 0.000216542 0.000457838 11 6 0.000064158 0.001031706 0.006017607 12 6 -0.014115813 -0.000482911 0.000945912 13 1 0.000496238 0.000619580 -0.002843368 14 1 0.000296194 0.000635618 -0.001594305 15 1 -0.000542625 0.000758231 -0.000248696 16 1 -0.000441489 -0.000253710 -0.000952851 ------------------------------------------------------------------- Cartesian Forces: Max 0.014115813 RMS 0.003255063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015086852 RMS 0.002033201 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 6 5 7 8 DE= -2.59D-05 DEPred=-7.11D-04 R= 3.65D-02 Trust test= 3.65D-02 RLast= 1.81D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00255 0.00351 0.01499 0.01522 Eigenvalues --- 0.01748 0.02111 0.02149 0.02154 0.02155 Eigenvalues --- 0.02155 0.02158 0.02261 0.13357 0.15789 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16026 Eigenvalues --- 0.16120 0.21981 0.22030 0.24427 0.24913 Eigenvalues --- 0.25758 0.29254 0.33710 0.33721 0.33726 Eigenvalues --- 0.34013 0.36750 0.37195 0.37228 0.37244 Eigenvalues --- 0.40115 0.42539 0.44628 0.46142 0.46244 Eigenvalues --- 0.53053 0.79351 RFO step: Lambda=-1.24629608D-03 EMin= 2.38627236D-03 Quartic linear search produced a step of -0.49201. Iteration 1 RMS(Cart)= 0.04323477 RMS(Int)= 0.01816004 Iteration 2 RMS(Cart)= 0.01891623 RMS(Int)= 0.00610964 Iteration 3 RMS(Cart)= 0.00087783 RMS(Int)= 0.00604462 Iteration 4 RMS(Cart)= 0.00000917 RMS(Int)= 0.00604462 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00604462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55263 -0.00478 -0.00968 0.02180 0.01213 2.56476 R2 2.75259 0.00080 0.00397 -0.00998 -0.00601 2.74659 R3 2.05858 -0.00053 -0.00184 0.00448 0.00263 2.06121 R4 2.78213 -0.00091 0.00647 -0.01863 -0.01216 2.76997 R5 2.06054 -0.00039 -0.00236 0.00620 0.00385 2.06439 R6 2.80731 0.00048 0.01391 -0.03857 -0.02467 2.78264 R7 2.56146 -0.01509 -0.01836 0.02551 0.00716 2.56861 R8 2.78110 0.00089 0.00559 -0.01439 -0.00880 2.77230 R9 2.53729 0.00245 -0.00188 0.01067 0.00879 2.54607 R10 2.55064 -0.00346 -0.00755 0.01743 0.00989 2.56052 R11 2.06024 -0.00023 -0.00285 0.00788 0.00503 2.06527 R12 2.05861 -0.00047 -0.00161 0.00392 0.00230 2.06091 R13 2.03928 0.00048 0.00078 -0.00141 -0.00063 2.03865 R14 2.03938 0.00031 0.00041 -0.00049 -0.00008 2.03930 R15 2.04104 -0.00092 0.00007 -0.00110 -0.00103 2.04001 R16 2.04006 -0.00055 0.00081 -0.00271 -0.00190 2.03816 A1 2.10543 0.00051 0.00141 -0.00370 -0.00228 2.10314 A2 2.13046 -0.00060 -0.00083 0.00175 0.00091 2.13137 A3 2.04730 0.00008 -0.00059 0.00195 0.00136 2.04866 A4 2.13165 -0.00005 0.00138 -0.00402 -0.00264 2.12901 A5 2.12117 -0.00021 -0.00147 0.00403 0.00255 2.12372 A6 2.03037 0.00026 -0.00003 -0.00003 -0.00007 2.03029 A7 2.04456 0.00047 -0.00255 0.00806 0.00550 2.05006 A8 2.09914 -0.00099 -0.00292 0.00622 0.00330 2.10244 A9 2.13941 0.00052 0.00549 -0.01425 -0.00876 2.13064 A10 2.04692 -0.00120 -0.00395 0.00919 0.00527 2.05219 A11 2.13955 0.00092 0.00741 -0.01947 -0.01203 2.12752 A12 2.09671 0.00029 -0.00354 0.01026 0.00674 2.10345 A13 2.13133 -0.00015 0.00144 -0.00369 -0.00225 2.12908 A14 2.03026 0.00036 -0.00247 0.00703 0.00456 2.03482 A15 2.12154 -0.00021 0.00103 -0.00330 -0.00227 2.11927 A16 2.10541 0.00042 0.00225 -0.00590 -0.00366 2.10175 A17 2.04766 0.00002 -0.00157 0.00434 0.00278 2.05044 A18 2.13011 -0.00045 -0.00068 0.00156 0.00088 2.13099 A19 2.15542 0.00043 0.00331 0.00313 -0.02204 2.13338 A20 2.14843 0.00052 -0.00008 0.01325 -0.01530 2.13313 A21 1.97660 -0.00070 -0.00188 0.01233 -0.01996 1.95665 A22 2.14883 -0.00001 -0.00311 0.01032 0.00615 2.15498 A23 2.15678 -0.00017 0.00226 -0.00567 -0.00446 2.15231 A24 1.97739 0.00019 0.00092 -0.00334 -0.00348 1.97391 D1 0.00643 0.00012 0.01017 -0.02458 -0.01441 -0.00798 D2 -3.13428 -0.00008 -0.00258 0.00714 0.00456 -3.12972 D3 -3.13506 0.00016 0.01319 -0.03342 -0.02023 3.12789 D4 0.00740 -0.00004 0.00044 -0.00169 -0.00125 0.00615 D5 0.00604 0.00011 -0.00521 0.01668 0.01147 0.01751 D6 -3.14019 0.00018 -0.00517 0.01730 0.01212 -3.12807 D7 -3.13564 0.00007 -0.00809 0.02510 0.01702 -3.11863 D8 0.00131 0.00014 -0.00805 0.02573 0.01767 0.01898 D9 -0.03565 -0.00014 -0.00675 0.01560 0.00883 -0.02681 D10 3.09252 0.00009 -0.00447 0.01737 0.01292 3.10544 D11 3.10511 0.00006 0.00540 -0.01457 -0.00918 3.09593 D12 -0.04991 0.00029 0.00768 -0.01280 -0.00509 -0.05500 D13 0.05132 -0.00011 -0.00134 0.00100 -0.00035 0.05097 D14 -3.09115 0.00028 0.00830 -0.01390 -0.00563 -3.09678 D15 -3.07651 -0.00033 -0.00363 -0.00099 -0.00461 -3.08112 D16 0.06420 0.00006 0.00601 -0.01589 -0.00988 0.05432 D17 0.01350 0.00012 -0.01736 0.08158 0.06420 0.07770 D18 -3.10557 -0.00090 -0.03505 0.00448 -0.03053 -3.13610 D19 3.14092 0.00036 -0.01500 0.08363 0.06860 -3.07367 D20 0.02185 -0.00065 -0.03269 0.00654 -0.02613 -0.00429 D21 -0.04188 0.00034 0.00594 -0.00795 -0.00199 -0.04387 D22 3.11105 0.00005 0.00483 -0.01153 -0.00669 3.10436 D23 3.10057 -0.00003 -0.00333 0.00658 0.00322 3.10379 D24 -0.02969 -0.00032 -0.00445 0.00300 -0.00148 -0.03117 D25 -0.06639 0.00226 0.03478 0.26727 0.29756 0.23117 D26 -3.12316 -0.00159 -0.00833 -0.17773 -0.18153 2.97850 D27 3.07430 0.00265 0.04469 0.25196 0.29213 -2.91676 D28 0.01753 -0.00120 0.00159 -0.19304 -0.18696 -0.16943 D29 0.01281 -0.00032 -0.00296 -0.00033 -0.00329 0.00952 D30 -3.12392 -0.00039 -0.00299 -0.00099 -0.00398 -3.12790 D31 -3.14071 -0.00001 -0.00180 0.00350 0.00168 -3.13903 D32 0.00575 -0.00008 -0.00184 0.00283 0.00099 0.00673 Item Value Threshold Converged? Maximum Force 0.015087 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.308667 0.001800 NO RMS Displacement 0.054471 0.001200 NO Predicted change in Energy=-1.001264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394635 0.733154 -0.116871 2 6 0 -1.037490 0.720111 -0.113881 3 6 0 -0.249489 1.950485 0.003657 4 6 0 -0.985689 3.223135 0.085238 5 6 0 -2.451170 3.159802 0.108924 6 6 0 -3.120605 1.986074 0.008112 7 1 0 -2.983135 -0.179758 -0.216804 8 1 0 -0.472447 -0.209064 -0.217578 9 1 0 -2.980358 4.111096 0.205954 10 1 0 -4.210126 1.938103 0.012927 11 6 0 -0.351109 4.410206 0.143977 12 6 0 1.108103 1.897943 0.045490 13 1 0 0.700648 4.511812 -0.073525 14 1 0 -0.876658 5.348567 0.055411 15 1 0 1.672550 0.985415 -0.073124 16 1 0 1.732330 2.772802 0.136186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357210 0.000000 3 C 2.469427 1.465804 0.000000 4 C 2.868097 2.511466 1.472510 0.000000 5 C 2.437786 2.828467 2.514146 1.467040 0.000000 6 C 1.453431 2.440678 2.871340 2.468630 1.354970 7 H 1.090746 2.146134 3.472658 3.957360 3.397315 8 H 2.143064 1.092426 2.182271 3.483548 3.920614 9 H 3.443513 3.921200 3.488095 2.186721 1.092892 10 H 2.182832 3.400764 3.960667 3.471819 2.143756 11 C 4.214825 3.762234 2.465815 1.347323 2.444380 12 C 3.694897 2.452806 1.359252 2.478241 3.776869 13 H 4.884763 4.171301 2.732969 2.128292 3.434411 14 H 4.861684 4.634342 3.455862 2.128436 2.696784 15 H 4.075235 2.723301 2.152090 3.478319 4.665423 16 H 4.610427 3.456584 2.149738 2.755544 4.201450 6 7 8 9 10 6 C 0.000000 7 H 2.181814 0.000000 8 H 3.447073 2.510860 0.000000 9 H 2.138815 4.311630 5.013260 0.000000 10 H 1.090587 2.458376 4.316677 2.504294 0.000000 11 C 3.683067 5.303347 4.634986 2.646934 4.584809 12 C 4.229791 4.596070 2.647039 4.651807 5.318479 13 H 4.581265 5.966709 4.866577 3.713285 5.545012 14 H 4.042758 5.922307 5.578994 2.445312 4.769180 15 H 4.897168 4.801424 2.459402 5.612247 5.959940 16 H 4.917959 5.574748 3.725280 4.899522 6.002057 11 12 13 14 15 11 C 0.000000 12 C 2.906968 0.000000 13 H 1.078807 2.648112 0.000000 14 H 1.079151 3.980726 1.790161 0.000000 15 H 3.983908 1.079527 3.657878 5.054906 0.000000 16 H 2.649881 1.078547 2.032856 3.667138 1.800594 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 -1.846119 -0.747562 -0.028477 2 6 0 -0.667910 -1.421241 -0.027065 3 6 0 0.622945 -0.727718 0.008967 4 6 0 0.602933 0.744656 0.009090 5 6 0 -0.706136 1.406185 0.039448 6 6 0 -1.865369 0.705054 0.016218 7 1 0 -2.807663 -1.260987 -0.067902 8 1 0 -0.630734 -2.512140 -0.071245 9 1 0 -0.701469 2.498474 0.075475 10 1 0 -2.839461 1.195386 0.026077 11 6 0 1.736846 1.472075 -0.010468 12 6 0 1.783598 -1.433852 0.051704 13 1 0 2.697033 1.035029 -0.235979 14 1 0 1.732223 2.540972 -0.158812 15 1 0 1.827866 -2.510792 -0.008441 16 1 0 2.757484 -0.971525 0.084317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2586960 2.3410634 1.3636520 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 186.7530485487 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000159 -0.000010 -0.002307 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.916858536393E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.011314047 -0.002685213 -0.000378395 2 6 -0.011116394 -0.004170543 -0.002777740 3 6 0.022775444 -0.006160112 0.003003116 4 6 0.000378804 0.008244823 0.007079785 5 6 -0.008838665 -0.005964403 0.001127319 6 6 0.002793768 0.008842084 0.000638223 7 1 0.001430802 0.000844332 0.000530426 8 1 -0.001609599 0.000784949 0.000874365 9 1 0.000605509 -0.001634627 -0.000076272 10 1 0.001334993 0.000526441 0.000118371 11 6 -0.005398888 -0.000476591 -0.027703385 12 6 -0.016030000 -0.001183746 -0.005950195 13 1 0.003267930 0.001089663 0.010268462 14 1 0.000184396 0.001812087 0.009393440 15 1 -0.001138782 0.000059348 0.002538872 16 1 0.000046636 0.000071508 0.001313611 ------------------------------------------------------------------- Cartesian Forces: Max 0.027703385 RMS 0.007203051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017125093 RMS 0.003879421 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 6 5 7 9 8 DE= 3.95D-03 DEPred=-1.00D-03 R=-3.95D+00 Trust test=-3.95D+00 RLast= 5.07D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84049. Iteration 1 RMS(Cart)= 0.04001880 RMS(Int)= 0.00936284 Iteration 2 RMS(Cart)= 0.00963946 RMS(Int)= 0.00083594 Iteration 3 RMS(Cart)= 0.00022146 RMS(Int)= 0.00080670 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00080670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56476 -0.01153 -0.01019 0.00000 -0.01019 2.55456 R2 2.74659 0.00283 0.00505 0.00000 0.00505 2.75164 R3 2.06121 -0.00153 -0.00221 0.00000 -0.00221 2.05900 R4 2.76997 0.00300 0.01022 0.00000 0.01022 2.78019 R5 2.06439 -0.00158 -0.00324 0.00000 -0.00324 2.06115 R6 2.78264 0.01081 0.02073 0.00000 0.02073 2.80337 R7 2.56861 -0.01713 -0.00601 0.00000 -0.00601 2.56260 R8 2.77230 0.00295 0.00740 0.00000 0.00740 2.77970 R9 2.54607 0.00087 -0.00738 0.00000 -0.00738 2.53869 R10 2.56052 -0.00857 -0.00831 0.00000 -0.00831 2.55221 R11 2.06527 -0.00172 -0.00423 0.00000 -0.00423 2.06104 R12 2.06091 -0.00136 -0.00193 0.00000 -0.00193 2.05898 R13 2.03865 0.00122 0.00053 0.00000 0.00053 2.03918 R14 2.03930 0.00071 0.00007 0.00000 0.00007 2.03937 R15 2.04001 -0.00092 0.00086 0.00000 0.00086 2.04087 R16 2.03816 0.00020 0.00160 0.00000 0.00160 2.03975 A1 2.10314 0.00195 0.00192 0.00000 0.00192 2.10507 A2 2.13137 -0.00172 -0.00077 0.00000 -0.00077 2.13060 A3 2.04866 -0.00023 -0.00114 0.00000 -0.00114 2.04752 A4 2.12901 0.00035 0.00221 0.00000 0.00222 2.13123 A5 2.12372 -0.00112 -0.00214 0.00000 -0.00214 2.12158 A6 2.03029 0.00079 0.00006 0.00000 0.00007 2.03036 A7 2.05006 -0.00147 -0.00463 0.00000 -0.00463 2.04543 A8 2.10244 -0.00237 -0.00278 0.00000 -0.00277 2.09967 A9 2.13064 0.00383 0.00737 0.00000 0.00737 2.13801 A10 2.05219 -0.00330 -0.00443 0.00000 -0.00443 2.04776 A11 2.12752 0.00509 0.01011 0.00000 0.01011 2.13764 A12 2.10345 -0.00179 -0.00567 0.00000 -0.00567 2.09779 A13 2.12908 0.00022 0.00190 0.00000 0.00190 2.13097 A14 2.03482 0.00016 -0.00383 0.00000 -0.00383 2.03099 A15 2.11927 -0.00038 0.00191 0.00000 0.00191 2.12117 A16 2.10175 0.00223 0.00308 0.00000 0.00308 2.10483 A17 2.05044 -0.00062 -0.00233 0.00000 -0.00234 2.04810 A18 2.13099 -0.00161 -0.00074 0.00000 -0.00074 2.13025 A19 2.13338 0.00422 0.01852 0.00000 0.02247 2.15585 A20 2.13313 0.00281 0.01286 0.00000 0.01681 2.14993 A21 1.95665 -0.00141 0.01677 0.00000 0.02072 1.97737 A22 2.15498 -0.00082 -0.00517 0.00000 -0.00502 2.14996 A23 2.15231 0.00047 0.00375 0.00000 0.00390 2.15622 A24 1.97391 0.00053 0.00292 0.00000 0.00307 1.97699 D1 -0.00798 0.00016 0.01211 0.00000 0.01211 0.00413 D2 -3.12972 -0.00062 -0.00384 0.00000 -0.00384 -3.13356 D3 3.12789 0.00056 0.01700 0.00000 0.01700 -3.13829 D4 0.00615 -0.00021 0.00105 0.00000 0.00105 0.00720 D5 0.01751 0.00008 -0.00964 0.00000 -0.00964 0.00787 D6 -3.12807 0.00025 -0.01019 0.00000 -0.01019 -3.13826 D7 -3.11863 -0.00030 -0.01430 0.00000 -0.01430 -3.13293 D8 0.01898 -0.00013 -0.01485 0.00000 -0.01485 0.00413 D9 -0.02681 -0.00043 -0.00742 0.00000 -0.00742 -0.03424 D10 3.10544 -0.00042 -0.01086 0.00000 -0.01086 3.09458 D11 3.09593 0.00028 0.00772 0.00000 0.00771 3.10365 D12 -0.05500 0.00029 0.00428 0.00000 0.00428 -0.05072 D13 0.05097 0.00046 0.00030 0.00000 0.00030 0.05126 D14 -3.09678 -0.00024 0.00473 0.00000 0.00473 -3.09205 D15 -3.08112 0.00049 0.00387 0.00000 0.00387 -3.07725 D16 0.05432 -0.00021 0.00831 0.00000 0.00830 0.06262 D17 0.07770 -0.00214 -0.05396 0.00000 -0.05396 0.02374 D18 -3.13610 0.00110 0.02566 0.00000 0.02566 -3.11044 D19 -3.07367 -0.00216 -0.05765 0.00000 -0.05765 -3.13133 D20 -0.00429 0.00108 0.02197 0.00000 0.02197 0.01768 D21 -0.04387 -0.00035 0.00167 0.00000 0.00167 -0.04220 D22 3.10436 -0.00034 0.00562 0.00000 0.00563 3.10999 D23 3.10379 0.00031 -0.00271 0.00000 -0.00271 3.10108 D24 -0.03117 0.00032 0.00124 0.00000 0.00124 -0.02993 D25 0.23117 -0.00883 -0.25009 0.00000 -0.25011 -0.01894 D26 2.97850 0.00861 0.15257 0.00000 0.15259 3.13108 D27 -2.91676 -0.00955 -0.24553 0.00000 -0.24555 3.12088 D28 -0.16943 0.00789 0.15713 0.00000 0.15715 -0.01228 D29 0.00952 0.00016 0.00277 0.00000 0.00277 0.01228 D30 -3.12790 -0.00001 0.00335 0.00000 0.00335 -3.12456 D31 -3.13903 0.00016 -0.00141 0.00000 -0.00141 -3.14044 D32 0.00673 -0.00002 -0.00083 0.00000 -0.00083 0.00591 Item Value Threshold Converged? Maximum Force 0.017125 0.000450 NO RMS Force 0.003879 0.000300 NO Maximum Displacement 0.259593 0.001800 NO RMS Displacement 0.045909 0.001200 NO Predicted change in Energy=-1.917808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390158 0.730238 -0.100202 2 6 0 -1.038551 0.716117 -0.119375 3 6 0 -0.242213 1.949809 -0.028173 4 6 0 -0.984540 3.232271 0.042229 5 6 0 -2.453235 3.161109 0.081960 6 6 0 -3.117071 1.987267 0.008024 7 1 0 -2.979303 -0.184047 -0.164745 8 1 0 -0.478612 -0.215753 -0.207376 9 1 0 -2.982172 4.111346 0.164431 10 1 0 -4.205365 1.936540 0.021836 11 6 0 -0.364787 4.423824 0.071752 12 6 0 1.112118 1.889173 0.003997 13 1 0 0.708235 4.537790 0.063845 14 1 0 -0.893495 5.363704 0.113426 15 1 0 1.663920 0.962723 -0.055749 16 1 0 1.745951 2.757772 0.098212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351817 0.000000 3 C 2.471074 1.471213 0.000000 4 C 2.873363 2.521917 1.483480 0.000000 5 C 2.438503 2.831934 2.523488 1.470954 0.000000 6 C 1.456104 2.439734 2.875330 2.469593 1.350574 7 H 1.089575 2.139830 3.473277 3.961457 3.395244 8 H 2.135508 1.090714 2.185785 3.493871 3.922505 9 H 3.442732 3.922473 3.495242 2.185919 1.090655 10 H 2.182895 3.396775 3.963489 3.471750 2.138491 11 C 4.215955 3.773272 2.479065 1.343416 2.440526 12 C 3.690518 2.452888 1.356069 2.490251 3.786243 13 H 4.911660 4.205950 2.758526 2.137834 3.448256 14 H 4.873873 4.655674 3.478347 2.134565 2.699111 15 H 4.060982 2.714445 2.146729 3.489239 4.669350 16 H 4.610603 3.459646 2.149785 2.771978 4.218543 6 7 8 9 10 6 C 0.000000 7 H 2.182530 0.000000 8 H 3.444003 2.501255 0.000000 9 H 2.134098 4.307989 5.012967 0.000000 10 H 1.089563 2.456609 4.309708 2.499263 0.000000 11 C 3.676403 5.303216 4.649359 2.637601 4.575928 12 C 4.230328 4.589819 2.646850 4.661224 5.317724 13 H 4.597961 5.995493 4.906968 3.716325 5.559832 14 H 4.044221 5.933423 5.604050 2.435892 4.766794 15 H 4.889952 4.783982 2.449947 5.616804 5.950029 16 H 4.924509 5.572385 3.726113 4.918505 6.008196 11 12 13 14 15 11 C 0.000000 12 C 2.934330 0.000000 13 H 1.079085 2.679902 0.000000 14 H 1.079187 4.013331 1.802812 0.000000 15 H 4.013867 1.079984 3.702532 5.092900 0.000000 16 H 2.689171 1.079391 2.060704 3.709149 1.803506 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 -1.846640 -0.742080 -0.016231 2 6 0 -0.677570 -1.420699 -0.028893 3 6 0 0.624388 -0.736104 -0.002357 4 6 0 0.610559 0.747308 -0.005768 5 6 0 -0.701883 1.410485 0.031619 6 6 0 -1.858673 0.713533 0.019588 7 1 0 -2.810559 -1.249781 -0.032851 8 1 0 -0.650501 -2.510539 -0.063116 9 1 0 -0.693065 2.500749 0.059441 10 1 0 -2.830566 1.205902 0.031576 11 6 0 1.736648 1.479134 -0.039245 12 6 0 1.774158 -1.453918 0.038817 13 1 0 2.726483 1.049532 -0.048881 14 1 0 1.739616 2.558246 -0.051586 15 1 0 1.797471 -2.533631 0.032474 16 1 0 2.755203 -1.006435 0.087767 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2268338 2.3466842 1.3592923 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 186.6065835943 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000003 -0.000165 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000140 0.000018 0.002142 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875895872593E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.005709051 -0.000954515 -0.000263030 2 6 -0.004615007 -0.000710298 -0.001103268 3 6 0.015159815 -0.001986941 0.001197903 4 6 0.000608502 0.000719423 0.000924350 5 6 -0.003720121 -0.003306977 -0.001398893 6 6 0.001380696 0.004195374 0.000260485 7 1 0.000706779 0.000368035 0.000051087 8 1 -0.000588604 0.000295928 0.000370893 9 1 -0.000009902 -0.000548339 0.000054891 10 1 0.000612456 0.000265947 0.000402248 11 6 -0.000484459 0.000878208 0.000628679 12 6 -0.014427768 -0.000618935 -0.000161412 13 1 0.000418050 0.000524173 -0.000715302 14 1 0.000287972 0.000407452 0.000142504 15 1 -0.000654720 0.000681048 0.000202449 16 1 -0.000382740 -0.000209581 -0.000593584 ------------------------------------------------------------------- Cartesian Forces: Max 0.015159815 RMS 0.003399278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015451917 RMS 0.002097525 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 6 5 7 9 8 10 ITU= 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00254 0.01482 0.01514 0.01707 Eigenvalues --- 0.02076 0.02149 0.02153 0.02155 0.02155 Eigenvalues --- 0.02156 0.02240 0.04288 0.13413 0.15635 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16118 0.21954 0.22022 0.24375 0.24770 Eigenvalues --- 0.25429 0.28846 0.33709 0.33721 0.33726 Eigenvalues --- 0.34018 0.36694 0.37168 0.37229 0.37239 Eigenvalues --- 0.40580 0.42370 0.44628 0.46025 0.46232 Eigenvalues --- 0.56676 0.79643 RFO step: Lambda=-6.74430841D-04 EMin= 2.40378511D-03 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.01690497 RMS(Int)= 0.00037490 Iteration 2 RMS(Cart)= 0.00039285 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55456 -0.00587 0.00000 -0.00671 -0.00670 2.54786 R2 2.75164 0.00112 0.00000 0.00212 0.00211 2.75375 R3 2.05900 -0.00069 0.00000 -0.00100 -0.00099 2.05800 R4 2.78019 -0.00030 0.00000 0.00026 0.00026 2.78045 R5 2.06115 -0.00058 0.00000 -0.00066 -0.00066 2.06049 R6 2.80337 0.00206 -0.00001 0.00235 0.00234 2.80571 R7 2.56260 -0.01545 0.00000 -0.03015 -0.03015 2.53245 R8 2.77970 0.00119 0.00000 0.00331 0.00331 2.78301 R9 2.53869 0.00171 0.00000 0.00561 0.00561 2.54430 R10 2.55221 -0.00430 0.00000 -0.00505 -0.00505 2.54716 R11 2.06104 -0.00047 0.00000 -0.00030 -0.00029 2.06074 R12 2.05898 -0.00062 0.00000 -0.00091 -0.00091 2.05806 R13 2.03918 0.00048 0.00000 0.00128 0.00128 2.04046 R14 2.03937 0.00022 0.00000 0.00099 0.00099 2.04036 R15 2.04087 -0.00093 0.00000 -0.00118 -0.00118 2.03969 R16 2.03975 -0.00045 0.00000 -0.00058 -0.00058 2.03917 A1 2.10507 0.00075 0.00000 0.00068 0.00067 2.10574 A2 2.13060 -0.00078 0.00000 -0.00117 -0.00116 2.12944 A3 2.04752 0.00003 0.00000 0.00049 0.00049 2.04801 A4 2.13123 0.00001 0.00000 -0.00004 -0.00004 2.13119 A5 2.12158 -0.00036 0.00000 -0.00025 -0.00025 2.12133 A6 2.03036 0.00035 0.00000 0.00030 0.00030 2.03066 A7 2.04543 0.00014 0.00000 0.00102 0.00101 2.04645 A8 2.09967 -0.00119 0.00000 -0.00222 -0.00223 2.09744 A9 2.13801 0.00104 0.00000 0.00129 0.00128 2.13929 A10 2.04776 -0.00150 0.00000 -0.00293 -0.00292 2.04484 A11 2.13764 0.00156 0.00000 0.00197 0.00197 2.13960 A12 2.09779 -0.00006 0.00000 0.00096 0.00096 2.09874 A13 2.13097 -0.00010 0.00000 0.00053 0.00052 2.13149 A14 2.03099 0.00034 0.00000 0.00055 0.00055 2.03154 A15 2.12117 -0.00023 0.00000 -0.00102 -0.00103 2.12015 A16 2.10483 0.00070 0.00000 0.00075 0.00075 2.10558 A17 2.04810 -0.00008 0.00000 0.00007 0.00007 2.04817 A18 2.13025 -0.00063 0.00000 -0.00081 -0.00081 2.12944 A19 2.15585 0.00031 0.00000 0.00200 0.00199 2.15785 A20 2.14993 0.00031 0.00000 0.00306 0.00306 2.15300 A21 1.97737 -0.00061 0.00000 -0.00505 -0.00505 1.97232 A22 2.14996 -0.00016 0.00000 0.00152 0.00146 2.15143 A23 2.15622 -0.00009 0.00000 -0.00028 -0.00034 2.15587 A24 1.97699 0.00025 0.00000 -0.00137 -0.00143 1.97555 D1 0.00413 0.00013 0.00000 0.00133 0.00132 0.00546 D2 -3.13356 -0.00016 0.00000 -0.00262 -0.00262 -3.13618 D3 -3.13829 0.00022 -0.00001 0.00223 0.00222 -3.13607 D4 0.00720 -0.00007 0.00000 -0.00172 -0.00172 0.00548 D5 0.00787 0.00010 0.00000 0.00416 0.00417 0.01204 D6 -3.13826 0.00019 0.00000 0.00621 0.00621 -3.13204 D7 -3.13293 0.00001 0.00001 0.00331 0.00331 -3.12962 D8 0.00413 0.00010 0.00001 0.00535 0.00536 0.00949 D9 -0.03424 -0.00018 0.00000 -0.00348 -0.00348 -0.03771 D10 3.09458 0.00001 0.00000 0.00416 0.00416 3.09874 D11 3.10365 0.00009 0.00000 0.00027 0.00027 3.10392 D12 -0.05072 0.00029 0.00000 0.00791 0.00791 -0.04282 D13 0.05126 -0.00002 0.00000 0.00042 0.00042 0.05168 D14 -3.09205 0.00020 0.00000 0.00433 0.00433 -3.08772 D15 -3.07725 -0.00020 0.00000 -0.00738 -0.00739 -3.08464 D16 0.06262 0.00001 0.00000 -0.00346 -0.00347 0.05915 D17 0.02374 -0.00024 0.00002 -0.02403 -0.02401 -0.00026 D18 -3.11044 -0.00058 -0.00001 -0.00185 -0.00186 -3.11230 D19 -3.13133 -0.00004 0.00002 -0.01597 -0.01595 3.13591 D20 0.01768 -0.00038 -0.00001 0.00621 0.00619 0.02387 D21 -0.04220 0.00023 0.00000 0.00495 0.00494 -0.03726 D22 3.10999 -0.00001 0.00000 -0.00219 -0.00220 3.10779 D23 3.10108 0.00002 0.00000 0.00112 0.00112 3.10220 D24 -0.02993 -0.00022 0.00000 -0.00601 -0.00601 -0.03594 D25 -0.01894 0.00051 0.00010 0.05399 0.05409 0.03515 D26 3.13108 0.00000 -0.00006 0.05344 0.05338 -3.09872 D27 3.12088 0.00073 0.00010 0.05802 0.05812 -3.10418 D28 -0.01228 0.00022 -0.00006 0.05747 0.05741 0.04513 D29 0.01228 -0.00024 0.00000 -0.00725 -0.00725 0.00503 D30 -3.12456 -0.00034 0.00000 -0.00940 -0.00940 -3.13396 D31 -3.14044 0.00002 0.00000 0.00025 0.00025 -3.14019 D32 0.00591 -0.00008 0.00000 -0.00189 -0.00190 0.00401 Item Value Threshold Converged? Maximum Force 0.015452 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.092328 0.001800 NO RMS Displacement 0.016908 0.001200 NO Predicted change in Energy=-3.422518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384343 0.729535 -0.102864 2 6 0 -1.036255 0.715540 -0.119988 3 6 0 -0.240081 1.949199 -0.024808 4 6 0 -0.981848 3.233562 0.042903 5 6 0 -2.452313 3.159679 0.076618 6 6 0 -3.112893 1.986901 0.005484 7 1 0 -2.971979 -0.185027 -0.168338 8 1 0 -0.476520 -0.216269 -0.205567 9 1 0 -2.983672 4.108371 0.159267 10 1 0 -4.200587 1.935015 0.023557 11 6 0 -0.361953 4.428428 0.070846 12 6 0 1.098264 1.886621 0.003880 13 1 0 0.709751 4.547670 0.014987 14 1 0 -0.887038 5.367771 0.158592 15 1 0 1.648694 0.959176 -0.039505 16 1 0 1.733494 2.753713 0.099026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348269 0.000000 3 C 2.468102 1.471349 0.000000 4 C 2.873741 2.523872 1.484719 0.000000 5 C 2.437711 2.831553 2.523791 1.472705 0.000000 6 C 1.457221 2.438141 2.873219 2.469193 1.347900 7 H 1.089049 2.135506 3.469695 3.961312 3.393688 8 H 2.131873 1.090364 2.185824 3.495486 3.921787 9 H 3.441575 3.921953 3.496169 2.187722 1.090499 10 H 2.183554 3.394219 3.960826 3.470861 2.135201 11 C 4.219247 3.778444 2.484065 1.346387 2.445273 12 C 3.671347 2.437816 1.340114 2.478435 3.772607 13 H 4.915837 4.213310 2.766915 2.142235 3.453833 14 H 4.880933 4.662952 3.484081 2.139444 2.707854 15 H 4.040066 2.697181 2.132565 3.478416 4.655530 16 H 4.592890 3.445814 2.134849 2.757987 4.205507 6 7 8 9 10 6 C 0.000000 7 H 2.183425 0.000000 8 H 3.442233 2.495932 0.000000 9 H 2.130958 4.305895 5.012127 0.000000 10 H 1.089080 2.457820 4.306877 2.494549 0.000000 11 C 3.678722 5.305979 4.654325 2.642663 4.577604 12 C 4.212351 4.570368 2.635519 4.650002 5.299108 13 H 4.601113 5.998931 4.914366 3.722254 5.562145 14 H 4.050698 5.940322 5.610939 2.445805 4.773013 15 H 4.871443 4.761976 2.434292 5.604976 5.930457 16 H 4.907568 5.554202 3.714530 4.908195 5.990766 11 12 13 14 15 11 C 0.000000 12 C 2.932149 0.000000 13 H 1.079763 2.689284 0.000000 14 H 1.079712 4.010456 1.800811 0.000000 15 H 4.011308 1.079357 3.709700 5.089684 0.000000 16 H 2.682604 1.079083 2.067219 3.701896 1.801873 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 -1.851936 -0.721560 -0.017643 2 6 0 -0.694619 -1.413162 -0.029192 3 6 0 0.615983 -0.745125 0.001076 4 6 0 0.622595 0.739570 -0.004318 5 6 0 -0.684241 1.417791 0.028179 6 6 0 -1.846483 0.735188 0.019065 7 1 0 -2.821168 -1.217864 -0.034993 8 1 0 -0.681664 -2.502967 -0.061603 9 1 0 -0.664261 2.507730 0.056839 10 1 0 -2.811921 1.238911 0.036096 11 6 0 1.759733 1.459587 -0.039686 12 6 0 1.741576 -1.471479 0.037896 13 1 0 2.744299 1.020162 -0.098192 14 1 0 1.780558 2.538554 -0.005401 15 1 0 1.749720 -2.550763 0.047344 16 1 0 2.728787 -1.038629 0.087644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2278424 2.3552776 1.3623744 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 186.7341093923 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000005 0.000058 0.006410 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874127560933E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 0.001714784 -0.000716906 -0.000071109 2 6 -0.002552530 -0.001375201 -0.000583684 3 6 -0.003063778 0.000037446 -0.001191621 4 6 0.000551307 0.004445978 0.000352264 5 6 -0.000917990 -0.000492104 0.000635370 6 6 0.000231843 0.001427442 0.000056210 7 1 0.000194965 0.000162009 -0.000025392 8 1 -0.000275355 0.000048662 0.000171634 9 1 0.000159117 -0.000241772 -0.000120364 10 1 0.000245293 0.000066050 0.000067260 11 6 -0.002040523 -0.002444180 0.000520217 12 6 0.004338067 -0.000983991 0.002039872 13 1 -0.000013166 -0.000033959 0.000516636 14 1 -0.000000917 -0.000213757 -0.001048037 15 1 0.000550911 0.000005435 -0.000463022 16 1 0.000877973 0.000308849 -0.000856233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445978 RMS 0.001330873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806036 RMS 0.000967392 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 6 5 7 9 8 10 11 DE= -1.77D-04 DEPred=-3.42D-04 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6656D-01 Trust test= 5.17D-01 RLast= 1.22D-01 DXMaxT set to 3.67D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00436 0.01485 0.01520 0.01775 Eigenvalues --- 0.02037 0.02148 0.02154 0.02155 0.02156 Eigenvalues --- 0.02162 0.02278 0.04316 0.13001 0.15396 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16076 Eigenvalues --- 0.16192 0.21997 0.22065 0.24441 0.24947 Eigenvalues --- 0.26737 0.33248 0.33716 0.33725 0.33758 Eigenvalues --- 0.34754 0.37063 0.37195 0.37232 0.37570 Eigenvalues --- 0.41943 0.44420 0.45618 0.46025 0.49138 Eigenvalues --- 0.57913 0.79826 RFO step: Lambda=-2.01994559D-04 EMin= 2.46552840D-03 Quartic linear search produced a step of -0.32251. Iteration 1 RMS(Cart)= 0.02436809 RMS(Int)= 0.00092472 Iteration 2 RMS(Cart)= 0.00088507 RMS(Int)= 0.00035443 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00035443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54786 -0.00163 0.00216 -0.00470 -0.00254 2.54532 R2 2.75375 0.00065 -0.00068 0.00232 0.00164 2.75539 R3 2.05800 -0.00024 0.00032 -0.00077 -0.00045 2.05755 R4 2.78045 0.00176 -0.00008 0.00169 0.00161 2.78206 R5 2.06049 -0.00020 0.00021 -0.00031 -0.00009 2.06040 R6 2.80571 0.00246 -0.00076 0.00171 0.00095 2.80667 R7 2.53245 0.00581 0.00972 -0.01037 -0.00064 2.53181 R8 2.78301 0.00001 -0.00107 0.00263 0.00156 2.78457 R9 2.54430 -0.00334 -0.00181 0.00767 0.00586 2.55016 R10 2.54716 -0.00116 0.00163 -0.00331 -0.00168 2.54548 R11 2.06074 -0.00030 0.00009 -0.00002 0.00008 2.06082 R12 2.05806 -0.00025 0.00029 -0.00076 -0.00046 2.05760 R13 2.04046 -0.00004 -0.00041 0.00113 0.00072 2.04117 R14 2.04036 -0.00027 -0.00032 0.00086 0.00054 2.04090 R15 2.03969 0.00029 0.00038 -0.00023 0.00016 2.03985 R16 2.03917 0.00069 0.00019 0.00057 0.00075 2.03992 A1 2.10574 0.00032 -0.00022 0.00039 0.00017 2.10591 A2 2.12944 -0.00024 0.00038 -0.00038 0.00000 2.12943 A3 2.04801 -0.00008 -0.00016 -0.00001 -0.00017 2.04784 A4 2.13119 0.00015 0.00001 0.00036 0.00037 2.13156 A5 2.12133 -0.00029 0.00008 0.00005 0.00013 2.12146 A6 2.03066 0.00014 -0.00010 -0.00040 -0.00050 2.03016 A7 2.04645 -0.00090 -0.00033 -0.00007 -0.00040 2.04605 A8 2.09744 -0.00010 0.00072 -0.00066 0.00006 2.09750 A9 2.13929 0.00100 -0.00041 0.00076 0.00035 2.13963 A10 2.04484 -0.00008 0.00094 -0.00153 -0.00058 2.04426 A11 2.13960 0.00088 -0.00063 0.00041 -0.00022 2.13938 A12 2.09874 -0.00079 -0.00031 0.00111 0.00080 2.09954 A13 2.13149 0.00010 -0.00017 0.00044 0.00027 2.13176 A14 2.03154 -0.00007 -0.00018 -0.00004 -0.00022 2.03132 A15 2.12015 -0.00003 0.00033 -0.00038 -0.00004 2.12010 A16 2.10558 0.00041 -0.00024 0.00032 0.00008 2.10566 A17 2.04817 -0.00014 -0.00002 -0.00019 -0.00022 2.04795 A18 2.12944 -0.00027 0.00026 -0.00013 0.00014 2.12957 A19 2.15785 0.00005 -0.00064 0.00137 0.00073 2.15858 A20 2.15300 -0.00010 -0.00099 0.00343 0.00244 2.15544 A21 1.97232 0.00005 0.00163 -0.00480 -0.00317 1.96914 A22 2.15143 0.00025 -0.00047 0.00438 0.00218 2.15361 A23 2.15587 0.00046 0.00011 0.00199 0.00037 2.15624 A24 1.97555 -0.00068 0.00046 -0.00389 -0.00516 1.97039 D1 0.00546 0.00003 -0.00043 -0.00098 -0.00140 0.00406 D2 -3.13618 -0.00008 0.00084 -0.00365 -0.00281 -3.13898 D3 -3.13607 0.00004 -0.00072 -0.00017 -0.00088 -3.13695 D4 0.00548 -0.00007 0.00055 -0.00284 -0.00229 0.00319 D5 0.01204 0.00003 -0.00134 0.00510 0.00376 0.01579 D6 -3.13204 0.00002 -0.00200 0.00702 0.00502 -3.12702 D7 -3.12962 0.00002 -0.00107 0.00433 0.00326 -3.12635 D8 0.00949 0.00001 -0.00173 0.00625 0.00453 0.01401 D9 -0.03771 -0.00003 0.00112 -0.00243 -0.00131 -0.03903 D10 3.09874 -0.00001 -0.00134 0.00307 0.00173 3.10046 D11 3.10392 0.00006 -0.00009 0.00011 0.00002 3.10394 D12 -0.04282 0.00009 -0.00255 0.00561 0.00306 -0.03976 D13 0.05168 0.00002 -0.00013 0.00192 0.00179 0.05347 D14 -3.08772 0.00009 -0.00140 0.00389 0.00249 -3.08523 D15 -3.08464 0.00000 0.00238 -0.00372 -0.00133 -3.08597 D16 0.05915 0.00007 0.00112 -0.00175 -0.00062 0.05852 D17 -0.00026 0.00040 0.00774 0.05350 0.06118 0.06091 D18 -3.11230 -0.00079 0.00060 -0.05740 -0.05674 3.11415 D19 3.13591 0.00042 0.00515 0.05929 0.06438 -3.08290 D20 0.02387 -0.00076 -0.00200 -0.05160 -0.05354 -0.02966 D21 -0.03726 -0.00001 -0.00159 0.00202 0.00043 -0.03682 D22 3.10779 0.00004 0.00071 -0.00286 -0.00215 3.10564 D23 3.10220 -0.00008 -0.00036 0.00010 -0.00026 3.10194 D24 -0.03594 -0.00002 0.00194 -0.00478 -0.00284 -0.03878 D25 0.03515 -0.00047 -0.01744 -0.05200 -0.06944 -0.03429 D26 -3.09872 -0.00091 -0.01722 -0.05125 -0.06847 3.11600 D27 -3.10418 -0.00040 -0.01874 -0.04997 -0.06871 3.11029 D28 0.04513 -0.00084 -0.01851 -0.04922 -0.06774 -0.02261 D29 0.00503 -0.00002 0.00234 -0.00553 -0.00319 0.00183 D30 -3.13396 -0.00001 0.00303 -0.00755 -0.00452 -3.13847 D31 -3.14019 -0.00008 -0.00008 -0.00041 -0.00049 -3.14068 D32 0.00401 -0.00007 0.00061 -0.00242 -0.00181 0.00220 Item Value Threshold Converged? Maximum Force 0.005806 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.138923 0.001800 NO RMS Displacement 0.024375 0.001200 NO Predicted change in Energy=-1.627898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384498 0.728500 -0.102270 2 6 0 -1.037690 0.714012 -0.112743 3 6 0 -0.240610 1.947758 -0.013186 4 6 0 -0.982461 3.232906 0.049590 5 6 0 -2.453872 3.158692 0.076796 6 6 0 -3.113735 1.986592 0.004725 7 1 0 -2.972025 -0.185552 -0.171752 8 1 0 -0.477788 -0.217975 -0.194574 9 1 0 -2.985574 4.107368 0.157955 10 1 0 -4.201176 1.934337 0.022136 11 6 0 -0.360593 4.430231 0.078043 12 6 0 1.097252 1.884392 0.020038 13 1 0 0.713126 4.547390 0.088502 14 1 0 -0.885220 5.373977 0.100611 15 1 0 1.650969 0.962926 -0.077365 16 1 0 1.734616 2.754328 0.067586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346927 0.000000 3 C 2.467951 1.472201 0.000000 4 C 2.874165 2.524724 1.485224 0.000000 5 C 2.437768 2.831600 2.524478 1.473533 0.000000 6 C 1.458091 2.437872 2.873443 2.469340 1.347009 7 H 1.088809 2.134092 3.469407 3.961466 3.393262 8 H 2.130699 1.090314 2.186219 3.496125 3.921789 9 H 3.441767 3.922040 3.496860 2.188353 1.090541 10 H 2.183997 3.393381 3.960747 3.470902 2.134269 11 C 4.222739 3.782215 2.487045 1.349488 2.449211 12 C 3.670645 2.438319 1.339774 2.478824 3.773267 13 H 4.920934 4.219081 2.770928 2.145785 3.458106 14 H 4.885638 4.667338 3.488187 2.143885 2.714540 15 H 4.042348 2.700389 2.133561 3.479063 4.657776 16 H 4.593466 3.446895 2.135087 2.758962 4.207972 6 7 8 9 10 6 C 0.000000 7 H 2.183903 0.000000 8 H 3.442099 2.494552 0.000000 9 H 2.130164 4.305584 5.012171 0.000000 10 H 1.088835 2.458116 4.306162 2.493632 0.000000 11 C 3.681921 5.309184 4.657668 2.645969 4.580687 12 C 4.212255 4.569515 2.635670 4.650818 5.298664 13 H 4.605385 6.004066 4.920072 3.725429 5.566221 14 H 4.055842 5.944519 5.614540 2.453380 4.778373 15 H 4.874119 4.764450 2.437186 5.607176 5.933056 16 H 4.909163 5.554516 3.714571 4.911118 5.992335 11 12 13 14 15 11 C 0.000000 12 C 2.934275 0.000000 13 H 1.080142 2.691430 0.000000 14 H 1.080000 4.014211 1.799473 0.000000 15 H 4.011575 1.079440 3.708833 5.091297 0.000000 16 H 2.683032 1.079482 2.063723 3.705023 1.799202 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 -1.853311 -0.719051 -0.019056 2 6 0 -0.698392 -1.412094 -0.027136 3 6 0 0.614359 -0.746543 0.006090 4 6 0 0.623723 0.738630 -0.002024 5 6 0 -0.683032 1.418939 0.027444 6 6 0 -1.845532 0.738537 0.018471 7 1 0 -2.823185 -1.213457 -0.039398 8 1 0 -0.687230 -2.501929 -0.057478 9 1 0 -0.661456 2.508886 0.056241 10 1 0 -2.810049 1.243424 0.037417 11 6 0 1.764994 1.457882 -0.038021 12 6 0 1.738065 -1.475115 0.044290 13 1 0 2.751130 1.017187 -0.032685 14 1 0 1.788640 2.537221 -0.067452 15 1 0 1.748783 -2.553501 -0.002181 16 1 0 2.728130 -1.044938 0.045190 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2257193 2.3532303 1.3612466 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 186.6912782178 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000010 0.000902 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875875760071E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 0.000092168 -0.000223656 -0.000040072 2 6 -0.000811723 -0.000954587 -0.000077963 3 6 -0.003714419 0.000054701 0.001256141 4 6 0.001970429 0.007533986 0.000876428 5 6 0.000350609 0.000664437 -0.000591091 6 6 0.000099993 0.000228065 -0.000017445 7 1 0.000032634 0.000069672 -0.000045237 8 1 -0.000177092 0.000022081 0.000173591 9 1 0.000242754 -0.000207289 -0.000068879 10 1 0.000109860 0.000003091 0.000105587 11 6 -0.003717683 -0.005629273 0.000569168 12 6 0.005105978 -0.000180258 -0.006154559 13 1 -0.000338053 -0.000333537 -0.000902692 14 1 -0.000124435 -0.000801285 0.000355875 15 1 0.000262526 -0.000410257 0.002502768 16 1 0.000616454 0.000164108 0.002058381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007533986 RMS 0.002053387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927230 RMS 0.001327701 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 DE= 1.75D-04 DEPred=-1.63D-04 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.82D-01 DXMaxT set to 1.83D-01 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67978. Iteration 1 RMS(Cart)= 0.01656133 RMS(Int)= 0.00040218 Iteration 2 RMS(Cart)= 0.00040857 RMS(Int)= 0.00007784 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54532 -0.00010 0.00172 0.00000 0.00172 2.54705 R2 2.75539 0.00015 -0.00112 0.00000 -0.00112 2.75428 R3 2.05755 -0.00007 0.00031 0.00000 0.00031 2.05786 R4 2.78206 0.00126 -0.00110 0.00000 -0.00110 2.78096 R5 2.06040 -0.00012 0.00006 0.00000 0.00006 2.06046 R6 2.80667 0.00183 -0.00065 0.00000 -0.00065 2.80602 R7 2.53181 0.00596 0.00044 0.00000 0.00044 2.53224 R8 2.78457 -0.00086 -0.00106 0.00000 -0.00106 2.78351 R9 2.55016 -0.00793 -0.00398 0.00000 -0.00398 2.54618 R10 2.54548 -0.00018 0.00115 0.00000 0.00115 2.54662 R11 2.06082 -0.00030 -0.00005 0.00000 -0.00005 2.06077 R12 2.05760 -0.00011 0.00031 0.00000 0.00031 2.05792 R13 2.04117 -0.00038 -0.00049 0.00000 -0.00049 2.04069 R14 2.04090 -0.00063 -0.00037 0.00000 -0.00037 2.04053 R15 2.03985 0.00026 -0.00011 0.00000 -0.00011 2.03974 R16 2.03992 0.00059 -0.00051 0.00000 -0.00051 2.03941 A1 2.10591 0.00013 -0.00011 0.00000 -0.00011 2.10579 A2 2.12943 -0.00006 0.00000 0.00000 0.00000 2.12944 A3 2.04784 -0.00007 0.00011 0.00000 0.00011 2.04796 A4 2.13156 0.00004 -0.00025 0.00000 -0.00025 2.13131 A5 2.12146 -0.00016 -0.00009 0.00000 -0.00009 2.12138 A6 2.03016 0.00012 0.00034 0.00000 0.00034 2.03050 A7 2.04605 -0.00085 0.00027 0.00000 0.00027 2.04632 A8 2.09750 -0.00011 -0.00004 0.00000 -0.00004 2.09746 A9 2.13963 0.00097 -0.00024 0.00000 -0.00024 2.13940 A10 2.04426 0.00038 0.00040 0.00000 0.00040 2.04465 A11 2.13938 0.00075 0.00015 0.00000 0.00015 2.13953 A12 2.09954 -0.00113 -0.00054 0.00000 -0.00054 2.09900 A13 2.13176 0.00006 -0.00018 0.00000 -0.00018 2.13158 A14 2.03132 -0.00014 0.00015 0.00000 0.00015 2.03147 A15 2.12010 0.00008 0.00003 0.00000 0.00003 2.12013 A16 2.10566 0.00025 -0.00006 0.00000 -0.00006 2.10560 A17 2.04795 -0.00012 0.00015 0.00000 0.00015 2.04810 A18 2.12957 -0.00013 -0.00009 0.00000 -0.00009 2.12948 A19 2.15858 -0.00009 -0.00050 0.00000 -0.00050 2.15808 A20 2.15544 -0.00046 -0.00166 0.00000 -0.00166 2.15378 A21 1.96914 0.00055 0.00216 0.00000 0.00216 1.97130 A22 2.15361 0.00014 -0.00148 0.00000 -0.00110 2.15251 A23 2.15624 0.00047 -0.00025 0.00000 0.00013 2.15637 A24 1.97039 -0.00035 0.00351 0.00000 0.00389 1.97428 D1 0.00406 -0.00004 0.00095 0.00000 0.00095 0.00501 D2 -3.13898 -0.00008 0.00191 0.00000 0.00191 -3.13707 D3 -3.13695 -0.00002 0.00060 0.00000 0.00060 -3.13635 D4 0.00319 -0.00007 0.00155 0.00000 0.00155 0.00475 D5 0.01579 -0.00001 -0.00255 0.00000 -0.00255 0.01324 D6 -3.12702 0.00004 -0.00341 0.00000 -0.00341 -3.13044 D7 -3.12635 -0.00003 -0.00222 0.00000 -0.00222 -3.12857 D8 0.01401 0.00003 -0.00308 0.00000 -0.00308 0.01094 D9 -0.03903 0.00016 0.00089 0.00000 0.00089 -0.03813 D10 3.10046 -0.00009 -0.00117 0.00000 -0.00117 3.09929 D11 3.10394 0.00020 -0.00002 0.00000 -0.00002 3.10392 D12 -0.03976 -0.00005 -0.00208 0.00000 -0.00208 -0.04184 D13 0.05347 -0.00018 -0.00121 0.00000 -0.00121 0.05225 D14 -3.08523 -0.00008 -0.00169 0.00000 -0.00169 -3.08692 D15 -3.08597 0.00008 0.00090 0.00000 0.00090 -3.08506 D16 0.05852 0.00017 0.00042 0.00000 0.00042 0.05895 D17 0.06091 -0.00203 -0.04159 0.00000 -0.04159 0.01933 D18 3.11415 0.00187 0.03857 0.00000 0.03857 -3.13047 D19 -3.08290 -0.00229 -0.04377 0.00000 -0.04376 -3.12666 D20 -0.02966 0.00161 0.03639 0.00000 0.03639 0.00673 D21 -0.03682 0.00011 -0.00029 0.00000 -0.00029 -0.03712 D22 3.10564 0.00007 0.00146 0.00000 0.00146 3.10710 D23 3.10194 0.00002 0.00018 0.00000 0.00018 3.10212 D24 -0.03878 -0.00002 0.00193 0.00000 0.00193 -0.03685 D25 -0.03429 0.00071 0.04720 0.00000 0.04720 0.01292 D26 3.11600 0.00027 0.04654 0.00000 0.04654 -3.12065 D27 3.11029 0.00080 0.04671 0.00000 0.04671 -3.12619 D28 -0.02261 0.00037 0.04605 0.00000 0.04605 0.02344 D29 0.00183 -0.00002 0.00217 0.00000 0.00217 0.00401 D30 -3.13847 -0.00008 0.00307 0.00000 0.00307 -3.13540 D31 -3.14068 0.00001 0.00033 0.00000 0.00033 -3.14035 D32 0.00220 -0.00004 0.00123 0.00000 0.00123 0.00343 Item Value Threshold Converged? Maximum Force 0.007927 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.094469 0.001800 NO RMS Displacement 0.016568 0.001200 NO Predicted change in Energy=-4.949349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384433 0.729210 -0.102675 2 6 0 -1.036752 0.715058 -0.117667 3 6 0 -0.240285 1.948745 -0.021085 4 6 0 -0.982083 3.233359 0.045047 5 6 0 -2.452854 3.159370 0.076679 6 6 0 -3.113204 1.986809 0.005242 7 1 0 -2.972037 -0.185189 -0.169433 8 1 0 -0.476960 -0.216808 -0.202047 9 1 0 -2.984323 4.108056 0.158851 10 1 0 -4.200817 1.934804 0.023103 11 6 0 -0.361557 4.429014 0.073154 12 6 0 1.097907 1.885915 0.009056 13 1 0 0.711264 4.547350 0.038511 14 1 0 -0.886960 5.370000 0.140038 15 1 0 1.649685 0.960214 -0.051656 16 1 0 1.734129 2.753976 0.088971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347839 0.000000 3 C 2.468054 1.471622 0.000000 4 C 2.873877 2.524145 1.484881 0.000000 5 C 2.437730 2.831568 2.524011 1.472970 0.000000 6 C 1.457500 2.438055 2.873291 2.469241 1.347615 7 H 1.088972 2.135053 3.469603 3.961362 3.393552 8 H 2.131497 1.090348 2.185950 3.495691 3.921788 9 H 3.441637 3.921981 3.496391 2.187924 1.090513 10 H 2.183695 3.393951 3.960803 3.470875 2.134902 11 C 4.220366 3.779652 2.485019 1.347380 2.446534 12 C 3.671123 2.437977 1.340005 2.478560 3.772819 13 H 4.917466 4.215023 2.767987 2.143371 3.455371 14 H 4.882445 4.664477 3.485562 2.140866 2.709783 15 H 4.041049 2.698408 2.133100 3.478900 4.656564 16 H 4.593361 3.446399 2.135140 2.758541 4.206581 6 7 8 9 10 6 C 0.000000 7 H 2.183578 0.000000 8 H 3.442190 2.495490 0.000000 9 H 2.130704 4.305796 5.012142 0.000000 10 H 1.089002 2.457914 4.306650 2.494255 0.000000 11 C 3.679747 5.307006 4.655396 2.643721 4.578592 12 C 4.212321 4.570095 2.635567 4.650264 5.298968 13 H 4.602612 6.000573 4.915989 3.723551 5.563648 14 H 4.052200 5.941670 5.612267 2.447814 4.774505 15 H 4.872602 4.762996 2.435286 5.606002 5.931593 16 H 4.908380 5.554589 3.714723 4.909401 5.991575 11 12 13 14 15 11 C 0.000000 12 C 2.932830 0.000000 13 H 1.079884 2.689535 0.000000 14 H 1.079804 4.011945 1.800383 0.000000 15 H 4.011638 1.079383 3.708950 5.090926 0.000000 16 H 2.682891 1.079210 2.065186 3.703552 1.801246 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 -1.852331 -0.720892 -0.018095 2 6 0 -0.695727 -1.412867 -0.028533 3 6 0 0.615512 -0.745524 0.002681 4 6 0 0.622891 0.739325 -0.003583 5 6 0 -0.683973 1.418114 0.027944 6 6 0 -1.846246 0.736126 0.018875 7 1 0 -2.821731 -1.216663 -0.036403 8 1 0 -0.683261 -2.502681 -0.060281 9 1 0 -0.663566 2.508057 0.056648 10 1 0 -2.811428 1.240148 0.036520 11 6 0 1.761295 1.459187 -0.039152 12 6 0 1.740558 -1.472503 0.039944 13 1 0 2.746660 1.019009 -0.077221 14 1 0 1.782684 2.538691 -0.025277 15 1 0 1.749800 -2.551813 0.031469 16 1 0 2.728966 -1.040553 0.074058 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2271551 2.3546205 1.3619901 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 186.7199528577 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 0.000250 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000007 -0.000651 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873627015578E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 0.001198793 -0.000560549 -0.000059737 2 6 -0.001995121 -0.001241301 -0.000423931 3 6 -0.003229439 0.000042992 -0.000404182 4 6 0.001023639 0.005459016 0.000521754 5 6 -0.000517174 -0.000124052 0.000240886 6 6 0.000189961 0.001047470 0.000032906 7 1 0.000143205 0.000132746 -0.000031506 8 1 -0.000244210 0.000040503 0.000172321 9 1 0.000185289 -0.000231249 -0.000103766 10 1 0.000202126 0.000045828 0.000079621 11 6 -0.002589782 -0.003487184 0.000534952 12 6 0.004612958 -0.000739286 -0.000585441 13 1 -0.000137439 -0.000119046 0.000064761 14 1 -0.000019054 -0.000412394 -0.000600705 15 1 0.000421604 -0.000095324 0.000488710 16 1 0.000754644 0.000241832 0.000073357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005459016 RMS 0.001398469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005808641 RMS 0.001007706 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01470 0.01516 0.01731 0.01932 Eigenvalues --- 0.02143 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02268 0.03304 0.04372 0.12737 0.15226 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16065 Eigenvalues --- 0.16177 0.21997 0.22059 0.24441 0.24944 Eigenvalues --- 0.26801 0.33370 0.33707 0.33721 0.33726 Eigenvalues --- 0.34604 0.37091 0.37170 0.37231 0.37703 Eigenvalues --- 0.41941 0.44275 0.45180 0.46150 0.48752 Eigenvalues --- 0.66606 0.83043 RFO step: Lambda=-1.95292143D-04 EMin= 2.38550822D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.02032322 RMS(Int)= 0.00062818 Iteration 2 RMS(Cart)= 0.00064952 RMS(Int)= 0.00010755 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00010755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54705 -0.00115 0.00000 -0.00460 -0.00460 2.54245 R2 2.75428 0.00049 0.00000 0.00208 0.00208 2.75635 R3 2.05786 -0.00019 0.00000 -0.00078 -0.00078 2.05708 R4 2.78096 0.00160 0.00000 0.00309 0.00309 2.78405 R5 2.06046 -0.00017 0.00000 -0.00044 -0.00044 2.06002 R6 2.80602 0.00226 0.00000 0.00398 0.00398 2.81000 R7 2.53224 0.00581 0.00000 0.00039 0.00039 2.53264 R8 2.78351 -0.00027 0.00000 0.00164 0.00164 2.78515 R9 2.54618 -0.00483 0.00000 -0.00604 -0.00604 2.54013 R10 2.54662 -0.00085 0.00000 -0.00350 -0.00350 2.54312 R11 2.06077 -0.00030 0.00000 -0.00042 -0.00042 2.06035 R12 2.05792 -0.00020 0.00000 -0.00079 -0.00079 2.05712 R13 2.04069 -0.00015 0.00000 0.00053 0.00053 2.04121 R14 2.04053 -0.00039 0.00000 0.00004 0.00004 2.04058 R15 2.03974 0.00027 0.00000 0.00023 0.00023 2.03996 R16 2.03941 0.00064 0.00000 0.00117 0.00117 2.04058 A1 2.10579 0.00026 0.00000 0.00054 0.00054 2.10634 A2 2.12944 -0.00018 0.00000 -0.00042 -0.00042 2.12901 A3 2.04796 -0.00008 0.00000 -0.00012 -0.00012 2.04783 A4 2.13131 0.00011 0.00000 0.00073 0.00073 2.13204 A5 2.12138 -0.00024 0.00000 -0.00069 -0.00070 2.12068 A6 2.03050 0.00013 0.00000 -0.00003 -0.00003 2.03047 A7 2.04632 -0.00089 0.00000 -0.00156 -0.00156 2.04476 A8 2.09746 -0.00010 0.00000 -0.00112 -0.00112 2.09634 A9 2.13940 0.00099 0.00000 0.00268 0.00268 2.14208 A10 2.04465 0.00006 0.00000 -0.00076 -0.00076 2.04389 A11 2.13953 0.00084 0.00000 0.00225 0.00225 2.14178 A12 2.09900 -0.00090 0.00000 -0.00149 -0.00149 2.09751 A13 2.13158 0.00009 0.00000 0.00044 0.00044 2.13202 A14 2.03147 -0.00009 0.00000 -0.00032 -0.00032 2.03115 A15 2.12013 0.00000 0.00000 -0.00012 -0.00012 2.12001 A16 2.10560 0.00036 0.00000 0.00057 0.00057 2.10617 A17 2.04810 -0.00014 0.00000 -0.00028 -0.00028 2.04782 A18 2.12948 -0.00022 0.00000 -0.00029 -0.00029 2.12919 A19 2.15808 0.00001 0.00000 0.00117 0.00100 2.15908 A20 2.15378 -0.00021 0.00000 0.00163 0.00145 2.15523 A21 1.97130 0.00021 0.00000 -0.00257 -0.00274 1.96856 A22 2.15251 0.00015 0.00000 0.00295 0.00245 2.15496 A23 2.15637 0.00040 0.00000 0.00231 0.00182 2.15819 A24 1.97428 -0.00055 0.00000 -0.00487 -0.00537 1.96891 D1 0.00501 0.00001 0.00000 -0.00164 -0.00164 0.00336 D2 -3.13707 -0.00008 0.00000 -0.00389 -0.00389 -3.14096 D3 -3.13635 0.00002 0.00000 -0.00116 -0.00116 -3.13752 D4 0.00475 -0.00007 0.00000 -0.00340 -0.00340 0.00134 D5 0.01324 0.00002 0.00000 0.00372 0.00372 0.01696 D6 -3.13044 0.00003 0.00000 0.00522 0.00522 -3.12522 D7 -3.12857 0.00001 0.00000 0.00325 0.00326 -3.12532 D8 0.01094 0.00002 0.00000 0.00476 0.00476 0.01569 D9 -0.03813 0.00003 0.00000 -0.00032 -0.00032 -0.03845 D10 3.09929 -0.00003 0.00000 0.00146 0.00146 3.10075 D11 3.10392 0.00011 0.00000 0.00181 0.00182 3.10574 D12 -0.04184 0.00005 0.00000 0.00359 0.00359 -0.03824 D13 0.05225 -0.00004 0.00000 0.00040 0.00040 0.05265 D14 -3.08692 0.00004 0.00000 0.00260 0.00260 -3.08432 D15 -3.08506 0.00003 0.00000 -0.00142 -0.00142 -3.08648 D16 0.05895 0.00010 0.00000 0.00078 0.00079 0.05973 D17 0.01933 -0.00038 0.00000 -0.04288 -0.04287 -0.02354 D18 -3.13047 0.00007 0.00000 0.02006 0.02005 -3.11042 D19 -3.12666 -0.00045 0.00000 -0.04101 -0.04100 3.11552 D20 0.00673 0.00000 0.00000 0.02192 0.02191 0.02864 D21 -0.03712 0.00003 0.00000 0.00156 0.00156 -0.03556 D22 3.10710 0.00005 0.00000 -0.00082 -0.00082 3.10628 D23 3.10212 -0.00005 0.00000 -0.00058 -0.00058 3.10153 D24 -0.03685 -0.00002 0.00000 -0.00296 -0.00296 -0.03981 D25 0.01292 -0.00010 0.00000 -0.05013 -0.05013 -0.03721 D26 -3.12065 -0.00053 0.00000 -0.08721 -0.08721 3.07533 D27 -3.12619 -0.00002 0.00000 -0.04786 -0.04786 3.10914 D28 0.02344 -0.00045 0.00000 -0.08494 -0.08494 -0.06150 D29 0.00401 -0.00002 0.00000 -0.00360 -0.00360 0.00040 D30 -3.13540 -0.00003 0.00000 -0.00518 -0.00518 -3.14058 D31 -3.14035 -0.00005 0.00000 -0.00111 -0.00111 -3.14145 D32 0.00343 -0.00006 0.00000 -0.00268 -0.00268 0.00075 Item Value Threshold Converged? Maximum Force 0.005809 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.127377 0.001800 NO RMS Displacement 0.020280 0.001200 NO Predicted change in Energy=-1.000318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382876 0.730427 -0.106907 2 6 0 -1.037705 0.715813 -0.127231 3 6 0 -0.238534 1.949424 -0.027128 4 6 0 -0.981609 3.235218 0.048402 5 6 0 -2.453022 3.159313 0.085473 6 6 0 -3.111866 1.988113 0.012721 7 1 0 -2.970548 -0.183163 -0.177319 8 1 0 -0.479402 -0.216195 -0.216727 9 1 0 -2.984815 4.106873 0.175231 10 1 0 -4.198833 1.935189 0.039415 11 6 0 -0.365667 4.429617 0.077533 12 6 0 1.099866 1.883510 -0.004454 13 1 0 0.707692 4.550570 0.082202 14 1 0 -0.892770 5.372042 0.072633 15 1 0 1.650844 0.955713 -0.035117 16 1 0 1.739965 2.747418 0.095365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345404 0.000000 3 C 2.467898 1.473258 0.000000 4 C 2.874308 2.526142 1.486988 0.000000 5 C 2.437503 2.831794 2.525959 1.473836 0.000000 6 C 1.458599 2.437309 2.873868 2.468711 1.345763 7 H 1.088560 2.132264 3.469061 3.961333 3.392497 8 H 2.128701 1.090116 2.187206 3.497822 3.921806 9 H 3.441267 3.921990 3.498227 2.188310 1.090289 10 H 2.184161 3.392253 3.960884 3.469969 2.132711 11 C 4.217482 3.779669 2.485654 1.344181 2.443519 12 C 3.670094 2.438811 1.340214 2.482428 3.776079 13 H 4.917404 4.218487 2.770065 2.141269 3.453363 14 H 4.878241 4.662769 3.486014 2.138807 2.707530 15 H 4.040644 2.700802 2.134777 3.483236 4.659626 16 H 4.594234 3.448538 2.136880 2.765343 4.213182 6 7 8 9 10 6 C 0.000000 7 H 2.184153 0.000000 8 H 3.441147 2.491678 0.000000 9 H 2.128778 4.304521 5.011950 0.000000 10 H 1.088582 2.458266 4.304443 2.491686 0.000000 11 C 3.675153 5.303592 4.656511 2.640765 4.573487 12 C 4.213066 4.568292 2.635889 4.654057 5.299133 13 H 4.600003 6.000419 4.921443 3.720232 5.560219 14 H 4.047091 5.936323 5.610971 2.447004 4.768974 15 H 4.873555 4.761778 2.438093 5.609223 5.931580 16 H 4.911582 5.554421 3.715642 4.917117 5.994345 11 12 13 14 15 11 C 0.000000 12 C 2.938906 0.000000 13 H 1.080162 2.697132 0.000000 14 H 1.079827 4.018258 1.798995 0.000000 15 H 4.018335 1.079502 3.718373 5.097602 0.000000 16 H 2.695144 1.079827 2.077768 3.717588 1.798659 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 -1.849314 -0.724792 -0.020573 2 6 0 -0.693851 -1.413897 -0.032849 3 6 0 0.618409 -0.745063 0.000662 4 6 0 0.622537 0.741918 -0.001577 5 6 0 -0.687094 1.417148 0.031931 6 6 0 -1.846037 0.733155 0.022898 7 1 0 -2.817447 -1.222023 -0.041653 8 1 0 -0.680660 -2.503435 -0.065811 9 1 0 -0.669552 2.506811 0.064404 10 1 0 -2.811930 1.234646 0.046780 11 6 0 1.754962 1.465199 -0.037651 12 6 0 1.743326 -1.472806 0.034217 13 1 0 2.743965 1.030904 -0.034194 14 1 0 1.771696 2.543131 -0.099359 15 1 0 1.753716 -2.551957 0.059710 16 1 0 2.732588 -1.043250 0.087781 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2201173 2.3574731 1.3617952 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 186.7125074081 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000028 -0.000012 -0.001006 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874926609700E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.001608867 0.000034674 0.000036118 2 6 0.001176668 -0.000338038 -0.000322580 3 6 -0.003576115 0.000104703 0.000315878 4 6 -0.000262116 0.001249311 0.000043250 5 6 0.000727145 0.001279193 -0.000653002 6 6 -0.000498891 -0.001047362 -0.000112142 7 1 -0.000172490 -0.000046204 -0.000005628 8 1 0.000054475 -0.000019439 0.000062038 9 1 0.000179331 -0.000012995 -0.000041738 10 1 -0.000084919 -0.000099588 0.000063551 11 6 -0.000359696 -0.000375814 -0.001838007 12 6 0.004173880 -0.000481591 0.003795803 13 1 -0.000090249 -0.000143413 -0.000444616 14 1 -0.000131670 -0.000330246 0.001842915 15 1 0.000140685 -0.000076199 -0.001457728 16 1 0.000332828 0.000303008 -0.001284113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173880 RMS 0.001174648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004671466 RMS 0.000748031 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 Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 14 13 DE= 1.30D-04 DEPred=-1.00D-04 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.56D-01 DXMaxT set to 9.16D-02 ITU= -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69968. Iteration 1 RMS(Cart)= 0.01415599 RMS(Int)= 0.00030362 Iteration 2 RMS(Cart)= 0.00031845 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54245 0.00170 0.00322 0.00000 0.00322 2.54566 R2 2.75635 -0.00011 -0.00145 0.00000 -0.00145 2.75490 R3 2.05708 0.00013 0.00055 0.00000 0.00055 2.05763 R4 2.78405 0.00064 -0.00216 0.00000 -0.00216 2.78189 R5 2.06002 0.00004 0.00031 0.00000 0.00031 2.06033 R6 2.81000 0.00076 -0.00279 0.00000 -0.00279 2.80721 R7 2.53264 0.00467 -0.00028 0.00000 -0.00028 2.53236 R8 2.78515 -0.00027 -0.00114 0.00000 -0.00114 2.78400 R9 2.54013 -0.00103 0.00423 0.00000 0.00423 2.54436 R10 2.54312 0.00126 0.00245 0.00000 0.00245 2.54557 R11 2.06035 -0.00010 0.00030 0.00000 0.00030 2.06064 R12 2.05712 0.00009 0.00055 0.00000 0.00055 2.05768 R13 2.04121 -0.00011 -0.00037 0.00000 -0.00037 2.04084 R14 2.04058 -0.00023 -0.00003 0.00000 -0.00003 2.04055 R15 2.03996 0.00018 -0.00016 0.00000 -0.00016 2.03981 R16 2.04058 0.00032 -0.00082 0.00000 -0.00082 2.03976 A1 2.10634 -0.00012 -0.00038 0.00000 -0.00038 2.10596 A2 2.12901 0.00018 0.00029 0.00000 0.00029 2.12931 A3 2.04783 -0.00006 0.00008 0.00000 0.00008 2.04792 A4 2.13204 0.00001 -0.00051 0.00000 -0.00051 2.13153 A5 2.12068 0.00004 0.00049 0.00000 0.00049 2.12117 A6 2.03047 -0.00004 0.00002 0.00000 0.00002 2.03049 A7 2.04476 -0.00027 0.00109 0.00000 0.00109 2.04585 A8 2.09634 0.00007 0.00078 0.00000 0.00078 2.09713 A9 2.14208 0.00020 -0.00188 0.00000 -0.00188 2.14020 A10 2.04389 0.00031 0.00053 0.00000 0.00053 2.04442 A11 2.14178 0.00013 -0.00157 0.00000 -0.00157 2.14021 A12 2.09751 -0.00044 0.00104 0.00000 0.00104 2.09855 A13 2.13202 0.00010 -0.00031 0.00000 -0.00031 2.13171 A14 2.03115 -0.00021 0.00022 0.00000 0.00022 2.03137 A15 2.12001 0.00010 0.00008 0.00000 0.00008 2.12010 A16 2.10617 -0.00004 -0.00040 0.00000 -0.00040 2.10577 A17 2.04782 -0.00007 0.00020 0.00000 0.00020 2.04802 A18 2.12919 0.00011 0.00020 0.00000 0.00020 2.12939 A19 2.15908 -0.00003 -0.00070 0.00000 -0.00066 2.15842 A20 2.15523 -0.00020 -0.00102 0.00000 -0.00098 2.15425 A21 1.96856 0.00026 0.00192 0.00000 0.00196 1.97051 A22 2.15496 -0.00003 -0.00171 0.00000 -0.00161 2.15335 A23 2.15819 0.00021 -0.00127 0.00000 -0.00117 2.15702 A24 1.96891 -0.00008 0.00376 0.00000 0.00386 1.97277 D1 0.00336 0.00004 0.00115 0.00000 0.00115 0.00451 D2 -3.14096 -0.00002 0.00272 0.00000 0.00272 -3.13824 D3 -3.13752 0.00005 0.00081 0.00000 0.00081 -3.13670 D4 0.00134 -0.00001 0.00238 0.00000 0.00238 0.00373 D5 0.01696 0.00002 -0.00260 0.00000 -0.00260 0.01436 D6 -3.12522 0.00003 -0.00365 0.00000 -0.00365 -3.12887 D7 -3.12532 0.00002 -0.00228 0.00000 -0.00228 -3.12759 D8 0.01569 0.00003 -0.00333 0.00000 -0.00333 0.01237 D9 -0.03845 -0.00009 0.00022 0.00000 0.00022 -0.03823 D10 3.10075 0.00006 -0.00102 0.00000 -0.00102 3.09973 D11 3.10574 -0.00004 -0.00127 0.00000 -0.00127 3.10447 D12 -0.03824 0.00012 -0.00251 0.00000 -0.00251 -0.04076 D13 0.05265 0.00010 -0.00028 0.00000 -0.00028 0.05237 D14 -3.08432 0.00001 -0.00182 0.00000 -0.00182 -3.08614 D15 -3.08648 -0.00006 0.00099 0.00000 0.00099 -3.08549 D16 0.05973 -0.00015 -0.00055 0.00000 -0.00055 0.05918 D17 -0.02354 0.00116 0.02999 0.00000 0.02999 0.00645 D18 -3.11042 -0.00120 -0.01403 0.00000 -0.01402 -3.12445 D19 3.11552 0.00132 0.02869 0.00000 0.02869 -3.13898 D20 0.02864 -0.00104 -0.01533 0.00000 -0.01533 0.01331 D21 -0.03556 -0.00005 -0.00109 0.00000 -0.00109 -0.03665 D22 3.10628 -0.00004 0.00058 0.00000 0.00058 3.10686 D23 3.10153 0.00004 0.00041 0.00000 0.00041 3.10194 D24 -0.03981 0.00004 0.00207 0.00000 0.00207 -0.03774 D25 -0.03721 0.00042 0.03507 0.00000 0.03507 -0.00214 D26 3.07533 0.00162 0.06102 0.00000 0.06102 3.13635 D27 3.10914 0.00033 0.03349 0.00000 0.03349 -3.14056 D28 -0.06150 0.00152 0.05943 0.00000 0.05943 -0.00207 D29 0.00040 -0.00003 0.00252 0.00000 0.00252 0.00292 D30 -3.14058 -0.00003 0.00362 0.00000 0.00362 -3.13696 D31 -3.14145 -0.00003 0.00077 0.00000 0.00077 -3.14068 D32 0.00075 -0.00004 0.00187 0.00000 0.00187 0.00262 Item Value Threshold Converged? Maximum Force 0.004671 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.089127 0.001800 NO RMS Displacement 0.014180 0.001200 NO Predicted change in Energy=-2.941595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383966 0.729576 -0.103947 2 6 0 -1.037037 0.715269 -0.120546 3 6 0 -0.239747 1.948926 -0.022903 4 6 0 -0.981919 3.233908 0.046055 5 6 0 -2.452885 3.159362 0.079325 6 6 0 -3.112796 1.987216 0.007493 7 1 0 -2.971598 -0.184576 -0.171805 8 1 0 -0.477700 -0.216647 -0.206468 9 1 0 -2.984445 4.107719 0.163781 10 1 0 -4.200223 1.934954 0.028012 11 6 0 -0.362757 4.429180 0.074468 12 6 0 1.098512 1.885152 0.004994 13 1 0 0.710383 4.548254 0.051625 14 1 0 -0.889172 5.370894 0.119796 15 1 0 1.650091 0.958743 -0.046689 16 1 0 1.735981 2.751955 0.090899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347108 0.000000 3 C 2.468007 1.472113 0.000000 4 C 2.874006 2.524745 1.485514 0.000000 5 C 2.437662 2.831637 2.524596 1.473230 0.000000 6 C 1.457830 2.437831 2.873465 2.469082 1.347059 7 H 1.088849 2.134215 3.469440 3.961353 3.393236 8 H 2.130657 1.090278 2.186328 3.496332 3.921794 9 H 3.441526 3.921985 3.496942 2.188040 1.090445 10 H 2.183835 3.393442 3.960828 3.470604 2.134244 11 C 4.219501 3.779659 2.485210 1.346419 2.445628 12 C 3.670814 2.438228 1.340068 2.479722 3.773799 13 H 4.917469 4.216029 2.768539 2.142760 3.454860 14 H 4.881219 4.664169 3.485968 2.140269 2.708821 15 H 4.040967 2.699147 2.133663 3.480295 4.657577 16 H 4.593686 3.447090 2.135722 2.760664 4.208648 6 7 8 9 10 6 C 0.000000 7 H 2.183751 0.000000 8 H 3.441878 2.494345 0.000000 9 H 2.130125 4.305413 5.012085 0.000000 10 H 1.088876 2.458018 4.305989 2.493483 0.000000 11 C 3.678367 5.305982 4.655733 2.642832 4.577059 12 C 4.212545 4.569554 2.635664 4.651404 5.299019 13 H 4.601908 6.000549 4.917565 3.722688 5.562729 14 H 4.050480 5.940099 5.612163 2.446981 4.772543 15 H 4.872965 4.762651 2.436097 5.607074 5.931674 16 H 4.909422 5.554596 3.715026 4.911805 5.992493 11 12 13 14 15 11 C 0.000000 12 C 2.934657 0.000000 13 H 1.079968 2.691641 0.000000 14 H 1.079811 4.014282 1.799989 0.000000 15 H 4.013748 1.079419 3.711780 5.093393 0.000000 16 H 2.686644 1.079396 2.068836 3.708248 1.800533 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 -1.851416 -0.722091 -0.018842 2 6 0 -0.695146 -1.413191 -0.029833 3 6 0 0.616393 -0.745384 0.002074 4 6 0 0.622779 0.740107 -0.002979 5 6 0 -0.684925 1.417813 0.029144 6 6 0 -1.846191 0.735210 0.020084 7 1 0 -2.820430 -1.218314 -0.037985 8 1 0 -0.682449 -2.502922 -0.061949 9 1 0 -0.665391 2.507675 0.058983 10 1 0 -2.811595 1.238464 0.039604 11 6 0 1.759380 1.461013 -0.038700 12 6 0 1.741408 -1.472581 0.038223 13 1 0 2.745968 1.022470 -0.064296 14 1 0 1.779048 2.540608 -0.047541 15 1 0 1.751022 -2.551956 0.039961 16 1 0 2.730132 -1.041393 0.078189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2250052 2.3554990 1.3619184 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 186.7175294066 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000003 -0.000310 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000008 0.000696 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873333743916E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-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 0.000361082 -0.000382752 -0.000034137 2 6 -0.001047023 -0.000969659 -0.000392009 3 6 -0.003319455 0.000064515 -0.000189603 4 6 0.000662455 0.004219716 0.000380121 5 6 -0.000147470 0.000291289 -0.000026389 6 6 -0.000015727 0.000423093 -0.000009106 7 1 0.000048573 0.000079237 -0.000023734 8 1 -0.000154798 0.000022577 0.000139558 9 1 0.000182541 -0.000166441 -0.000085420 10 1 0.000116112 0.000002211 0.000074352 11 6 -0.001962340 -0.002557370 -0.000179259 12 6 0.004482569 -0.000669288 0.000729344 13 1 -0.000130613 -0.000123542 -0.000087064 14 1 -0.000022552 -0.000409647 0.000133072 15 1 0.000327855 -0.000078163 -0.000095161 16 1 0.000618790 0.000254225 -0.000334564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482569 RMS 0.001161429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005451595 RMS 0.000852305 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 6 5 7 9 8 10 12 11 13 14 15 ITU= 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01440 0.01467 0.01648 0.01730 0.01826 Eigenvalues --- 0.02151 0.02154 0.02155 0.02156 0.02172 Eigenvalues --- 0.02255 0.04149 0.04434 0.12019 0.15051 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16050 Eigenvalues --- 0.16181 0.21995 0.22041 0.24440 0.24931 Eigenvalues --- 0.26642 0.32913 0.33624 0.33717 0.33726 Eigenvalues --- 0.34190 0.37079 0.37119 0.37231 0.37551 Eigenvalues --- 0.41814 0.43499 0.44869 0.46153 0.47446 Eigenvalues --- 0.70700 0.82589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.89963954D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99992 0.00008 Iteration 1 RMS(Cart)= 0.00558824 RMS(Int)= 0.00002080 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54566 -0.00030 0.00000 -0.00299 -0.00299 2.54267 R2 2.75490 0.00031 0.00000 0.00159 0.00159 2.75649 R3 2.05763 -0.00009 0.00000 -0.00061 -0.00061 2.05701 R4 2.78189 0.00131 0.00000 0.00345 0.00345 2.78534 R5 2.06033 -0.00011 0.00000 -0.00053 -0.00053 2.05979 R6 2.80721 0.00181 0.00000 0.00490 0.00490 2.81211 R7 2.53236 0.00545 0.00000 0.00848 0.00848 2.54084 R8 2.78400 -0.00026 0.00000 0.00115 0.00115 2.78516 R9 2.54436 -0.00372 0.00000 -0.00552 -0.00552 2.53884 R10 2.54557 -0.00022 0.00000 -0.00229 -0.00229 2.54328 R11 2.06064 -0.00024 0.00000 -0.00075 -0.00075 2.05989 R12 2.05768 -0.00011 0.00000 -0.00063 -0.00063 2.05705 R13 2.04084 -0.00014 0.00000 0.00024 0.00024 2.04108 R14 2.04055 -0.00034 0.00000 -0.00022 -0.00022 2.04032 R15 2.03981 0.00024 0.00000 0.00049 0.00049 2.04030 R16 2.03976 0.00054 0.00000 0.00136 0.00136 2.04112 A1 2.10596 0.00015 0.00000 0.00046 0.00046 2.10642 A2 2.12931 -0.00007 0.00000 -0.00019 -0.00019 2.12912 A3 2.04792 -0.00007 0.00000 -0.00027 -0.00027 2.04765 A4 2.13153 0.00008 0.00000 0.00079 0.00079 2.13232 A5 2.12117 -0.00016 0.00000 -0.00082 -0.00082 2.12035 A6 2.03049 0.00008 0.00000 0.00002 0.00002 2.03051 A7 2.04585 -0.00070 0.00000 -0.00196 -0.00196 2.04390 A8 2.09713 -0.00005 0.00000 -0.00080 -0.00080 2.09632 A9 2.14020 0.00075 0.00000 0.00276 0.00276 2.14296 A10 2.04442 0.00014 0.00000 -0.00036 -0.00036 2.04406 A11 2.14021 0.00062 0.00000 0.00252 0.00252 2.14272 A12 2.09855 -0.00076 0.00000 -0.00216 -0.00216 2.09639 A13 2.13171 0.00009 0.00000 0.00044 0.00043 2.13215 A14 2.03137 -0.00013 0.00000 -0.00076 -0.00076 2.03061 A15 2.12010 0.00003 0.00000 0.00033 0.00033 2.12042 A16 2.10577 0.00024 0.00000 0.00061 0.00061 2.10639 A17 2.04802 -0.00012 0.00000 -0.00045 -0.00045 2.04757 A18 2.12939 -0.00012 0.00000 -0.00017 -0.00017 2.12923 A19 2.15842 0.00000 0.00000 0.00078 0.00078 2.15920 A20 2.15425 -0.00022 0.00000 0.00023 0.00023 2.15448 A21 1.97051 0.00023 0.00000 -0.00102 -0.00102 1.96949 A22 2.15335 0.00008 0.00000 0.00139 0.00137 2.15472 A23 2.15702 0.00033 0.00000 0.00221 0.00219 2.15922 A24 1.97277 -0.00040 0.00000 -0.00350 -0.00352 1.96925 D1 0.00451 0.00002 0.00000 0.00016 0.00016 0.00467 D2 -3.13824 -0.00006 0.00000 -0.00357 -0.00357 3.14137 D3 -3.13670 0.00003 0.00000 0.00106 0.00106 -3.13564 D4 0.00373 -0.00005 0.00000 -0.00267 -0.00267 0.00106 D5 0.01436 0.00002 0.00000 0.00155 0.00155 0.01591 D6 -3.12887 0.00003 0.00000 0.00273 0.00273 -3.12614 D7 -3.12759 0.00001 0.00000 0.00068 0.00069 -3.12691 D8 0.01237 0.00002 0.00000 0.00187 0.00187 0.01423 D9 -0.03823 -0.00001 0.00000 -0.00087 -0.00087 -0.03910 D10 3.09973 -0.00001 0.00000 -0.00018 -0.00018 3.09955 D11 3.10447 0.00007 0.00000 0.00267 0.00267 3.10714 D12 -0.04076 0.00007 0.00000 0.00336 0.00337 -0.03739 D13 0.05237 0.00000 0.00000 0.00007 0.00007 0.05244 D14 -3.08614 0.00003 0.00000 0.00245 0.00245 -3.08369 D15 -3.08549 0.00000 0.00000 -0.00063 -0.00064 -3.08612 D16 0.05918 0.00003 0.00000 0.00175 0.00175 0.06094 D17 0.00645 0.00008 0.00000 -0.00185 -0.00186 0.00460 D18 -3.12445 -0.00032 0.00000 -0.01428 -0.01428 -3.13873 D19 -3.13898 0.00008 0.00000 -0.00113 -0.00114 -3.14011 D20 0.01331 -0.00032 0.00000 -0.01356 -0.01356 -0.00025 D21 -0.03665 0.00000 0.00000 0.00151 0.00151 -0.03514 D22 3.10686 0.00002 0.00000 0.00045 0.00045 3.10731 D23 3.10194 -0.00002 0.00000 -0.00081 -0.00081 3.10114 D24 -0.03774 0.00000 0.00000 -0.00186 -0.00186 -0.03960 D25 -0.00214 0.00006 0.00000 0.01038 0.01038 0.00824 D26 3.13635 0.00011 0.00000 0.00617 0.00617 -3.14067 D27 -3.14056 0.00009 0.00000 0.01283 0.01283 -3.12773 D28 -0.00207 0.00014 0.00000 0.00863 0.00862 0.00655 D29 0.00292 -0.00002 0.00000 -0.00235 -0.00235 0.00057 D30 -3.13696 -0.00003 0.00000 -0.00359 -0.00359 -3.14055 D31 -3.14068 -0.00004 0.00000 -0.00125 -0.00125 3.14126 D32 0.00262 -0.00005 0.00000 -0.00249 -0.00248 0.00014 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.019947 0.001800 NO RMS Displacement 0.005593 0.001200 NO Predicted change in Energy=-5.294867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383798 0.730514 -0.105791 2 6 0 -1.038450 0.715062 -0.121090 3 6 0 -0.238202 1.948777 -0.020836 4 6 0 -0.982080 3.235771 0.048117 5 6 0 -2.453667 3.160299 0.078808 6 6 0 -3.112638 1.989038 0.006607 7 1 0 -2.971807 -0.182943 -0.174550 8 1 0 -0.480725 -0.217728 -0.204372 9 1 0 -2.985026 4.108360 0.162740 10 1 0 -4.199693 1.936533 0.028557 11 6 0 -0.367661 4.430212 0.076017 12 6 0 1.104346 1.881417 0.008410 13 1 0 0.704878 4.553556 0.043575 14 1 0 -0.896333 5.370246 0.126808 15 1 0 1.655039 0.954122 -0.042238 16 1 0 1.746537 2.746647 0.083330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345524 0.000000 3 C 2.468799 1.473941 0.000000 4 C 2.874859 2.527010 1.488107 0.000000 5 C 2.437789 2.832310 2.527054 1.473841 0.000000 6 C 1.458672 2.437535 2.874849 2.468875 1.345848 7 H 1.088525 2.132402 3.469936 3.961843 3.392628 8 H 2.128513 1.089996 2.187749 3.498823 3.922213 9 H 3.441428 3.922268 3.498934 2.187771 1.090049 10 H 2.184034 3.392320 3.961818 3.470077 2.132775 11 C 4.217302 3.780364 2.486697 1.343495 2.442153 12 C 3.674884 2.443099 1.344555 2.487775 3.781528 13 H 4.917102 4.219046 2.770997 2.140656 3.452364 14 H 4.877886 4.663945 3.487318 2.137646 2.703971 15 H 4.045522 2.705227 2.138728 3.488335 4.665119 16 H 4.600025 3.453299 2.141643 2.772333 4.220526 6 7 8 9 10 6 C 0.000000 7 H 2.184068 0.000000 8 H 3.441118 2.491503 0.000000 9 H 2.128893 4.304558 5.012118 0.000000 10 H 1.088543 2.457872 4.304162 2.492037 0.000000 11 C 3.674106 5.303355 4.657762 2.638506 4.572216 12 C 4.218358 4.572755 2.638965 4.658976 5.304363 13 H 4.599082 6.000002 4.922630 3.718574 5.559123 14 H 4.044629 5.936019 5.613186 2.440551 4.765734 15 H 4.878953 4.766354 2.441518 5.614396 5.937005 16 H 4.918479 5.559835 3.719003 4.924252 6.001410 11 12 13 14 15 11 C 0.000000 12 C 2.944101 0.000000 13 H 1.080095 2.702062 0.000000 14 H 1.079693 4.023513 1.799385 0.000000 15 H 4.023494 1.079678 3.723721 5.102963 0.000000 16 H 2.702643 1.080113 2.086038 3.724234 1.799246 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 -1.847680 -0.730157 -0.019990 2 6 0 -0.690159 -1.416064 -0.030610 3 6 0 0.620975 -0.743537 0.003087 4 6 0 0.620049 0.744562 -0.001789 5 6 0 -0.691799 1.415620 0.028904 6 6 0 -1.848672 0.727962 0.020139 7 1 0 -2.814417 -1.230083 -0.039465 8 1 0 -0.674239 -2.505539 -0.060280 9 1 0 -0.677243 2.505172 0.058447 10 1 0 -2.816128 1.226442 0.041912 11 6 0 1.748761 1.472319 -0.038671 12 6 0 1.751312 -1.470734 0.039822 13 1 0 2.738701 1.041842 -0.074901 14 1 0 1.760800 2.551941 -0.041763 15 1 0 1.764708 -2.550326 0.042411 16 1 0 2.741098 -1.039275 0.068286 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2146873 2.3558001 1.3601912 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 186.6510079433 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000039 -0.000025 -0.002298 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872990832829E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.001453672 0.000214358 0.000089629 2 6 0.001685271 0.000274807 0.000199175 3 6 0.001017143 0.000051876 -0.000164577 4 6 0.000124614 -0.000333460 -0.000081971 5 6 0.000755468 0.000876170 0.000387662 6 6 -0.000391064 -0.001011062 -0.000102157 7 1 -0.000158039 -0.000058116 -0.000077642 8 1 0.000118624 -0.000008162 -0.000014223 9 1 0.000055840 0.000060736 -0.000057287 10 1 -0.000107666 -0.000074804 -0.000043590 11 6 0.000118860 0.000068255 -0.000397098 12 6 -0.001191027 0.000196450 -0.000219584 13 1 -0.000053357 -0.000113432 0.000248667 14 1 -0.000053198 -0.000155832 0.000058216 15 1 -0.000256853 0.000038744 0.000059647 16 1 -0.000210942 -0.000026527 0.000115134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685271 RMS 0.000478536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667775 RMS 0.000324846 Search for a local minimum. Step number 16 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 6 5 7 9 8 10 12 11 13 14 15 16 DE= -3.43D-05 DEPred=-5.29D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 1.5412D-01 9.8634D-02 Trust test= 6.48D-01 RLast= 3.29D-02 DXMaxT set to 9.86D-02 ITU= 1 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01414 0.01463 0.01658 0.01703 0.01869 Eigenvalues --- 0.02149 0.02154 0.02155 0.02156 0.02172 Eigenvalues --- 0.02338 0.04425 0.04501 0.12134 0.14990 Eigenvalues --- 0.15999 0.16000 0.16004 0.16010 0.16032 Eigenvalues --- 0.16187 0.21995 0.22050 0.24441 0.24921 Eigenvalues --- 0.26392 0.33112 0.33714 0.33722 0.33767 Eigenvalues --- 0.34453 0.37059 0.37110 0.37228 0.37434 Eigenvalues --- 0.42068 0.44403 0.45866 0.46161 0.55378 Eigenvalues --- 0.75086 0.82965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.03467349D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74094 0.25914 -0.00008 Iteration 1 RMS(Cart)= 0.00158578 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54267 0.00150 0.00078 0.00191 0.00268 2.54535 R2 2.75649 -0.00022 -0.00041 -0.00024 -0.00065 2.75584 R3 2.05701 0.00014 0.00016 0.00019 0.00034 2.05736 R4 2.78534 -0.00037 -0.00089 0.00010 -0.00080 2.78455 R5 2.05979 0.00007 0.00014 -0.00003 0.00011 2.05990 R6 2.81211 -0.00059 -0.00127 0.00044 -0.00083 2.81129 R7 2.54084 -0.00167 -0.00220 0.00023 -0.00196 2.53888 R8 2.78516 -0.00019 -0.00030 -0.00034 -0.00064 2.78451 R9 2.53884 -0.00017 0.00143 -0.00129 0.00014 2.53898 R10 2.54328 0.00109 0.00059 0.00137 0.00196 2.54524 R11 2.05989 0.00002 0.00019 -0.00024 -0.00005 2.05985 R12 2.05705 0.00011 0.00016 0.00013 0.00029 2.05734 R13 2.04108 -0.00007 -0.00006 -0.00020 -0.00026 2.04082 R14 2.04032 -0.00011 0.00006 -0.00037 -0.00031 2.04001 R15 2.04030 -0.00017 -0.00013 -0.00018 -0.00030 2.03999 R16 2.04112 -0.00014 -0.00035 0.00002 -0.00033 2.04078 A1 2.10642 -0.00019 -0.00012 -0.00014 -0.00027 2.10616 A2 2.12912 0.00020 0.00005 0.00040 0.00044 2.12956 A3 2.04765 0.00000 0.00007 -0.00025 -0.00018 2.04747 A4 2.13232 -0.00010 -0.00020 -0.00010 -0.00031 2.13201 A5 2.12035 0.00015 0.00021 0.00013 0.00034 2.12069 A6 2.03051 -0.00005 0.00000 -0.00003 -0.00003 2.03048 A7 2.04390 0.00027 0.00051 0.00003 0.00054 2.04443 A8 2.09632 -0.00002 0.00021 -0.00019 0.00002 2.09634 A9 2.14296 -0.00025 -0.00072 0.00015 -0.00056 2.14240 A10 2.04406 0.00020 0.00009 0.00027 0.00036 2.04442 A11 2.14272 -0.00021 -0.00065 0.00040 -0.00025 2.14247 A12 2.09639 0.00001 0.00056 -0.00066 -0.00010 2.09628 A13 2.13215 -0.00001 -0.00011 0.00001 -0.00010 2.13205 A14 2.03061 -0.00008 0.00020 -0.00041 -0.00021 2.03040 A15 2.12042 0.00008 -0.00008 0.00040 0.00031 2.12073 A16 2.10639 -0.00017 -0.00016 -0.00003 -0.00019 2.10620 A17 2.04757 0.00001 0.00012 -0.00022 -0.00011 2.04746 A18 2.12923 0.00016 0.00004 0.00025 0.00030 2.12952 A19 2.15920 -0.00005 -0.00020 -0.00022 -0.00043 2.15877 A20 2.15448 -0.00010 -0.00006 -0.00101 -0.00107 2.15341 A21 1.96949 0.00015 0.00027 0.00126 0.00152 1.97101 A22 2.15472 -0.00016 -0.00036 -0.00112 -0.00147 2.15325 A23 2.15922 -0.00008 -0.00057 0.00003 -0.00054 2.15868 A24 1.96925 0.00024 0.00091 0.00109 0.00201 1.97126 D1 0.00467 -0.00005 -0.00004 -0.00089 -0.00093 0.00374 D2 3.14137 0.00000 0.00093 -0.00037 0.00055 -3.14126 D3 -3.13564 -0.00008 -0.00028 -0.00153 -0.00181 -3.13745 D4 0.00106 -0.00003 0.00069 -0.00101 -0.00032 0.00074 D5 0.01591 -0.00002 -0.00040 -0.00089 -0.00129 0.01462 D6 -3.12614 -0.00002 -0.00071 -0.00104 -0.00175 -3.12789 D7 -3.12691 0.00001 -0.00018 -0.00027 -0.00045 -3.12736 D8 0.01423 0.00001 -0.00048 -0.00043 -0.00091 0.01332 D9 -0.03910 0.00005 0.00023 0.00155 0.00178 -0.03732 D10 3.09955 0.00001 0.00005 -0.00050 -0.00045 3.09909 D11 3.10714 0.00000 -0.00069 0.00106 0.00037 3.10751 D12 -0.03739 -0.00005 -0.00087 -0.00100 -0.00187 -0.03926 D13 0.05244 0.00001 -0.00002 -0.00053 -0.00055 0.05189 D14 -3.08369 -0.00004 -0.00064 -0.00101 -0.00165 -3.08533 D15 -3.08612 0.00005 0.00016 0.00158 0.00175 -3.08438 D16 0.06094 0.00001 -0.00045 0.00110 0.00065 0.06158 D17 0.00460 -0.00003 0.00048 -0.00020 0.00029 0.00488 D18 -3.13873 0.00013 0.00370 -0.00055 0.00315 -3.13557 D19 -3.14011 -0.00008 0.00030 -0.00237 -0.00208 3.14100 D20 -0.00025 0.00008 0.00351 -0.00272 0.00079 0.00054 D21 -0.03514 -0.00006 -0.00039 -0.00117 -0.00156 -0.03670 D22 3.10731 0.00002 -0.00012 0.00150 0.00139 3.10870 D23 3.10114 -0.00001 0.00021 -0.00070 -0.00049 3.10065 D24 -0.03960 0.00006 0.00048 0.00197 0.00245 -0.03714 D25 0.00824 -0.00019 -0.00269 -0.00337 -0.00606 0.00218 D26 -3.14067 0.00008 -0.00159 0.00080 -0.00080 -3.14147 D27 -3.12773 -0.00024 -0.00332 -0.00387 -0.00719 -3.13492 D28 0.00655 0.00003 -0.00223 0.00030 -0.00193 0.00462 D29 0.00057 0.00006 0.00061 0.00191 0.00252 0.00309 D30 -3.14055 0.00007 0.00093 0.00208 0.00301 -3.13754 D31 3.14126 -0.00002 0.00032 -0.00089 -0.00057 3.14069 D32 0.00014 -0.00001 0.00064 -0.00073 -0.00009 0.00005 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.007675 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-8.568555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384253 0.730254 -0.104954 2 6 0 -1.037488 0.715032 -0.120656 3 6 0 -0.238065 1.948948 -0.022528 4 6 0 -0.981717 3.235534 0.047049 5 6 0 -2.452944 3.160524 0.079728 6 6 0 -3.112791 1.988603 0.006902 7 1 0 -2.972624 -0.183181 -0.173793 8 1 0 -0.479265 -0.217517 -0.204056 9 1 0 -2.983729 4.108956 0.162762 10 1 0 -4.200031 1.936197 0.027534 11 6 0 -0.366968 4.429888 0.075042 12 6 0 1.103476 1.882358 0.006952 13 1 0 0.705678 4.552291 0.047637 14 1 0 -0.896344 5.369349 0.125578 15 1 0 1.653196 0.954600 -0.042339 16 1 0 1.744587 2.748048 0.083234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.917207 4.217998 2.770012 2.140362 3.451803 14 H 4.877317 4.662963 3.486317 2.136965 2.702594 15 H 4.044162 2.702463 2.136818 3.486175 4.662766 16 H 4.599372 3.451762 2.140246 2.769780 4.217750 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.599441 6.000302 4.921230 3.717731 5.559707 14 H 4.044275 5.935583 5.612101 2.438677 4.765553 15 H 4.877112 4.765505 2.438729 5.611871 5.935376 16 H 4.916981 5.559698 3.717879 4.920910 6.000057 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 1.079956 2.699711 0.000000 14 H 1.079528 4.021500 1.800037 0.000000 15 H 4.021501 1.079517 3.721460 5.100820 0.000000 16 H 2.699503 1.079936 2.082280 3.721226 1.800161 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 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 2.739526 1.038667 -0.069635 14 1 0 1.762035 2.549925 -0.042307 15 1 0 1.761415 -2.550175 0.043410 16 1 0 2.739238 -1.038962 0.069447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 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 186.6607019230 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000002 0.000351 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872910096841E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000206546 0.000080901 0.000003525 2 6 -0.000208781 0.000047149 0.000001286 3 6 -0.000168480 0.000070696 0.000055693 4 6 0.000017121 -0.000110230 -0.000001978 5 6 -0.000028393 -0.000147425 -0.000047974 6 6 0.000138031 0.000075860 -0.000004817 7 1 0.000028005 0.000019911 -0.000021748 8 1 -0.000028349 0.000020405 0.000023677 9 1 -0.000009732 -0.000021243 0.000007369 10 1 0.000021277 0.000008602 0.000029266 11 6 0.000009118 -0.000037362 -0.000046121 12 6 0.000014714 0.000013719 -0.000039983 13 1 -0.000008876 -0.000014499 0.000014691 14 1 0.000002202 -0.000013545 0.000016731 15 1 0.000012515 0.000010191 -0.000008525 16 1 0.000003083 -0.000003129 0.000018908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208781 RMS 0.000065566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279326 RMS 0.000053575 Search for a local minimum. Step number 17 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 6 5 7 9 8 10 12 11 13 14 15 16 17 DE= -8.07D-06 DEPred=-8.57D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.6588D-01 4.1044D-02 Trust test= 9.42D-01 RLast= 1.37D-02 DXMaxT set to 9.86D-02 ITU= 1 1 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01420 0.01470 0.01603 0.01696 0.01897 Eigenvalues --- 0.02144 0.02154 0.02155 0.02157 0.02180 Eigenvalues --- 0.02338 0.04376 0.04463 0.11930 0.15190 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16025 Eigenvalues --- 0.16183 0.21995 0.22039 0.24441 0.24930 Eigenvalues --- 0.26628 0.33200 0.33711 0.33722 0.33768 Eigenvalues --- 0.34318 0.37013 0.37095 0.37230 0.37583 Eigenvalues --- 0.42110 0.44349 0.46151 0.46615 0.62556 Eigenvalues --- 0.75063 0.80564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.14734939D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86159 0.09728 0.04121 -0.00008 Iteration 1 RMS(Cart)= 0.00047159 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 -0.00028 -0.00025 -0.00017 -0.00042 2.54493 R2 2.75584 -0.00010 0.00002 -0.00025 -0.00023 2.75561 R3 2.05736 -0.00003 -0.00002 -0.00004 -0.00006 2.05729 R4 2.78455 -0.00009 -0.00003 -0.00023 -0.00026 2.78429 R5 2.05990 -0.00003 0.00001 -0.00007 -0.00006 2.05984 R6 2.81129 -0.00020 -0.00009 -0.00043 -0.00052 2.81077 R7 2.53888 0.00003 -0.00008 0.00017 0.00010 2.53897 R8 2.78451 -0.00008 0.00004 -0.00024 -0.00020 2.78431 R9 2.53898 -0.00006 0.00021 -0.00024 -0.00003 2.53895 R10 2.54524 -0.00021 -0.00018 -0.00012 -0.00030 2.54495 R11 2.05985 -0.00001 0.00004 -0.00004 0.00000 2.05984 R12 2.05734 -0.00002 -0.00001 -0.00003 -0.00005 2.05729 R13 2.04082 -0.00001 0.00003 -0.00004 -0.00001 2.04081 R14 2.04001 -0.00001 0.00005 -0.00010 -0.00004 2.03997 R15 2.03999 0.00000 0.00002 -0.00007 -0.00005 2.03994 R16 2.04078 0.00000 -0.00001 0.00001 0.00000 2.04079 A1 2.10616 0.00002 0.00002 0.00003 0.00005 2.10620 A2 2.12956 -0.00002 -0.00005 -0.00007 -0.00012 2.12944 A3 2.04747 0.00000 0.00004 0.00004 0.00008 2.04754 A4 2.13201 0.00000 0.00001 -0.00007 -0.00006 2.13195 A5 2.12069 -0.00001 -0.00001 -0.00005 -0.00006 2.12063 A6 2.03048 0.00001 0.00000 0.00012 0.00013 2.03060 A7 2.04443 0.00000 0.00001 0.00005 0.00006 2.04449 A8 2.09634 0.00004 0.00003 0.00007 0.00011 2.09645 A9 2.14240 -0.00004 -0.00004 -0.00012 -0.00016 2.14224 A10 2.04442 0.00000 -0.00004 0.00008 0.00004 2.04447 A11 2.14247 -0.00005 -0.00007 -0.00016 -0.00023 2.14224 A12 2.09628 0.00005 0.00010 0.00008 0.00019 2.09647 A13 2.13205 -0.00002 0.00000 -0.00009 -0.00009 2.13195 A14 2.03040 0.00003 0.00006 0.00014 0.00021 2.03060 A15 2.12073 -0.00001 -0.00006 -0.00005 -0.00011 2.12062 A16 2.10620 0.00001 0.00000 0.00000 0.00000 2.10620 A17 2.04746 0.00001 0.00003 0.00005 0.00008 2.04754 A18 2.12952 -0.00001 -0.00003 -0.00005 -0.00008 2.12944 A19 2.15877 -0.00001 0.00003 -0.00013 -0.00011 2.15866 A20 2.15341 0.00000 0.00014 -0.00009 0.00005 2.15346 A21 1.97101 0.00001 -0.00017 0.00023 0.00006 1.97107 A22 2.15325 0.00002 0.00015 0.00005 0.00019 2.15344 A23 2.15868 -0.00001 -0.00002 -0.00003 -0.00004 2.15864 A24 1.97126 -0.00001 -0.00013 -0.00002 -0.00015 1.97111 D1 0.00374 -0.00001 0.00012 -0.00060 -0.00048 0.00326 D2 -3.14126 -0.00001 0.00007 -0.00062 -0.00055 3.14137 D3 -3.13745 -0.00001 0.00021 -0.00074 -0.00053 -3.13798 D4 0.00074 -0.00001 0.00015 -0.00076 -0.00061 0.00013 D5 0.01462 0.00001 0.00011 0.00059 0.00070 0.01532 D6 -3.12789 0.00002 0.00013 0.00089 0.00102 -3.12687 D7 -3.12736 0.00001 0.00003 0.00072 0.00075 -3.12661 D8 0.01332 0.00002 0.00005 0.00102 0.00107 0.01439 D9 -0.03732 0.00000 -0.00021 0.00025 0.00004 -0.03728 D10 3.09909 0.00001 0.00007 0.00068 0.00075 3.09984 D11 3.10751 0.00000 -0.00016 0.00027 0.00011 3.10762 D12 -0.03926 0.00001 0.00012 0.00070 0.00082 -0.03844 D13 0.05189 0.00000 0.00007 0.00012 0.00019 0.05208 D14 -3.08533 0.00000 0.00013 0.00002 0.00014 -3.08519 D15 -3.08438 -0.00001 -0.00022 -0.00032 -0.00054 -3.08491 D16 0.06158 -0.00001 -0.00016 -0.00042 -0.00059 0.06100 D17 0.00488 0.00000 0.00004 0.00015 0.00019 0.00508 D18 -3.13557 0.00001 0.00015 0.00039 0.00054 -3.13503 D19 3.14100 0.00001 0.00034 0.00060 0.00094 -3.14125 D20 0.00054 0.00002 0.00045 0.00084 0.00129 0.00183 D21 -0.03670 0.00000 0.00015 -0.00012 0.00003 -0.03667 D22 3.10870 -0.00001 -0.00021 -0.00021 -0.00042 3.10827 D23 3.10065 0.00000 0.00010 -0.00003 0.00007 3.10072 D24 -0.03714 -0.00001 -0.00026 -0.00012 -0.00038 -0.03752 D25 0.00218 -0.00001 0.00041 -0.00096 -0.00054 0.00164 D26 -3.14147 0.00002 -0.00014 0.00042 0.00028 -3.14119 D27 -3.13492 -0.00001 0.00047 -0.00106 -0.00059 -3.13551 D28 0.00462 0.00001 -0.00008 0.00031 0.00023 0.00485 D29 0.00309 -0.00001 -0.00025 -0.00021 -0.00047 0.00263 D30 -3.13754 -0.00001 -0.00027 -0.00053 -0.00080 -3.13834 D31 3.14069 0.00000 0.00013 -0.00012 0.00001 3.14070 D32 0.00005 0.00000 0.00011 -0.00043 -0.00032 -0.00027 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-3.165584D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = -0.0002 ! ! R7 R(3,12) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3436 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3469 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6738 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0149 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1552 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5067 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3378 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1373 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1116 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.7504 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1368 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7545 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1081 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 122.1572 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3333 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6762 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.311 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0128 -DE/DX = 0.0 ! ! A19 A(4,11,13) 123.6884 -DE/DX = 0.0 ! ! A20 A(4,11,14) 123.3812 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9303 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.3721 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.6833 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9446 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2141 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.019 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7626 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0422 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8377 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.2146 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.1845 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.7631 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.1384 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.5649 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.0472 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -2.2494 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 2.9731 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.7766 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -176.7218 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 3.5285 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 0.2798 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -179.6551 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) -180.0341 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) 0.0309 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.1027 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.1151 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.6539 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -2.1282 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) 0.125 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) -179.9927 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) -179.6175 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 0.2648 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.1772 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.768 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9481 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384253 0.730254 -0.104954 2 6 0 -1.037488 0.715032 -0.120656 3 6 0 -0.238065 1.948948 -0.022528 4 6 0 -0.981717 3.235534 0.047049 5 6 0 -2.452944 3.160524 0.079728 6 6 0 -3.112791 1.988603 0.006902 7 1 0 -2.972624 -0.183181 -0.173793 8 1 0 -0.479265 -0.217517 -0.204056 9 1 0 -2.983729 4.108956 0.162762 10 1 0 -4.200031 1.936197 0.027534 11 6 0 -0.366968 4.429888 0.075042 12 6 0 1.103476 1.882358 0.006952 13 1 0 0.705678 4.552291 0.047637 14 1 0 -0.896344 5.369349 0.125578 15 1 0 1.653196 0.954600 -0.042339 16 1 0 1.744587 2.748048 0.083234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.917207 4.217998 2.770012 2.140362 3.451803 14 H 4.877317 4.662963 3.486317 2.136965 2.702594 15 H 4.044162 2.702463 2.136818 3.486175 4.662766 16 H 4.599372 3.451762 2.140246 2.769780 4.217750 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.599441 6.000302 4.921230 3.717731 5.559707 14 H 4.044275 5.935583 5.612101 2.438677 4.765553 15 H 4.877112 4.765505 2.438729 5.611871 5.935376 16 H 4.916981 5.559698 3.717879 4.920910 6.000057 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 1.079956 2.699711 0.000000 14 H 1.079528 4.021500 1.800037 0.000000 15 H 4.021501 1.079517 3.721460 5.100820 0.000000 16 H 2.699503 1.079936 2.082280 3.721226 1.800161 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 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 2.739526 1.038667 -0.069635 14 1 0 1.762035 2.549925 -0.042307 15 1 0 1.761415 -2.550175 0.043410 16 1 0 2.739238 -1.038962 0.069447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 ********************************************************************** 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 -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42336 -0.39628 -0.39483 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14647 0.15757 0.17103 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20139 0.21486 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22714 0.23027 0.23123 0.24280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841768 0.000000 0.000000 0.000000 14 H 0.000000 0.843587 0.000000 0.000000 15 H 0.000000 0.000000 0.843586 0.000000 16 H 0.000000 0.000000 0.000000 0.841759 Mulliken charges: 1 1 C -0.138147 2 C -0.169426 3 C 0.062116 4 C 0.062136 5 C -0.169437 6 C -0.138146 7 H 0.146131 8 H 0.150747 9 H 0.150746 10 H 0.146129 11 C -0.366084 12 C -0.366067 13 H 0.158232 14 H 0.156413 15 H 0.156414 16 H 0.158241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007984 2 C -0.018679 3 C 0.062116 4 C 0.062136 5 C -0.018690 6 C 0.007983 11 C -0.051439 12 C -0.051411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0011 Tot= 0.2475 N-N= 1.866607019230D+02 E-N=-3.231201896853D+02 KE=-2.480758271625D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8|WLT113|16-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exerci se 3_diene_reactant_opt||0,1|C,-2.3842532866,0.7302542868,-0.104954100 8|C,-1.0374875236,0.7150318828,-0.1206555584|C,-0.238064793,1.94894831 35,-0.0225277317|C,-0.9817168327,3.2355343175,0.0470487577|C,-2.452943 9222,3.1605235806,0.0797276006|C,-3.1127906783,1.9886029541,0.00690198 39|H,-2.9726236821,-0.1831809175,-0.1737929777|H,-0.4792649156,-0.2175 169062,-0.2040557924|H,-2.9837285188,4.1089559069,0.1627620265|H,-4.20 00311867,1.9361969691,0.0275335168|C,-0.3669682294,4.4298876625,0.0750 415558|C,1.1034760999,1.8823576846,0.0069523644|H,0.7056784279,4.55229 07747,0.0476368438|H,-0.8963438912,5.3693489344,0.1255780041|H,1.65319 61974,0.9545997653,-0.0423388117|H,1.7445866451,2.7480482308,0.0832335 089||Version=EM64W-G09RevD.01|State=1-A|HF=0.087291|RMSD=7.088e-009|RM SF=6.557e-005|Dipole=-0.0843454,-0.0485841,-0.0028489|PG=C01 [X(C8H8)] ||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 14:51:45 2017. 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.chk" --------------------------------- WLT_exercise 3_diene_reactant_opt --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3842532866,0.7302542868,-0.1049541008 C,0,-1.0374875236,0.7150318828,-0.1206555584 C,0,-0.238064793,1.9489483135,-0.0225277317 C,0,-0.9817168327,3.2355343175,0.0470487577 C,0,-2.4529439222,3.1605235806,0.0797276006 C,0,-3.1127906783,1.9886029541,0.0069019839 H,0,-2.9726236821,-0.1831809175,-0.1737929777 H,0,-0.4792649156,-0.2175169062,-0.2040557924 H,0,-2.9837285188,4.1089559069,0.1627620265 H,0,-4.2000311867,1.9361969691,0.0275335168 C,0,-0.3669682294,4.4298876625,0.0750415558 C,0,1.1034760999,1.8823576846,0.0069523644 H,0,0.7056784279,4.5522907747,0.0476368438 H,0,-0.8963438912,5.3693489344,0.1255780041 H,0,1.6531961974,0.9545997653,-0.0423388117 H,0,1.7445866451,2.7480482308,0.0832335089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3469 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6738 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0149 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1552 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5067 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3378 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1373 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1116 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.7504 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1368 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7545 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1081 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1572 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3333 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6762 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.311 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0128 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 123.6884 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 123.3812 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9303 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 123.3721 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 123.6833 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9446 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7626 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0422 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8377 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.2146 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.1845 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.7631 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.1384 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 177.5649 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.0472 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -2.2494 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.9731 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.7766 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -176.7218 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 3.5285 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 0.2798 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -179.6551 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) 179.9659 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) 0.0309 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.1027 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.1151 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 177.6539 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -2.1282 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,13) 0.125 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,14) -179.9927 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,13) -179.6175 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 0.2648 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.1772 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.768 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9481 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.003 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 -2.384253 0.730254 -0.104954 2 6 0 -1.037488 0.715032 -0.120656 3 6 0 -0.238065 1.948948 -0.022528 4 6 0 -0.981717 3.235534 0.047049 5 6 0 -2.452944 3.160524 0.079728 6 6 0 -3.112791 1.988603 0.006902 7 1 0 -2.972624 -0.183181 -0.173793 8 1 0 -0.479265 -0.217517 -0.204056 9 1 0 -2.983729 4.108956 0.162762 10 1 0 -4.200031 1.936197 0.027534 11 6 0 -0.366968 4.429888 0.075042 12 6 0 1.103476 1.882358 0.006952 13 1 0 0.705678 4.552291 0.047637 14 1 0 -0.896344 5.369349 0.125578 15 1 0 1.653196 0.954600 -0.042339 16 1 0 1.744587 2.748048 0.083234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.917207 4.217998 2.770012 2.140362 3.451803 14 H 4.877317 4.662963 3.486317 2.136965 2.702594 15 H 4.044162 2.702463 2.136818 3.486175 4.662766 16 H 4.599372 3.451762 2.140246 2.769780 4.217750 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.599441 6.000302 4.921230 3.717731 5.559707 14 H 4.044275 5.935583 5.612101 2.438677 4.765553 15 H 4.877112 4.765505 2.438729 5.611871 5.935376 16 H 4.916981 5.559698 3.717879 4.920910 6.000057 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 1.079956 2.699711 0.000000 14 H 1.079528 4.021500 1.800037 0.000000 15 H 4.021501 1.079517 3.721460 5.100820 0.000000 16 H 2.699503 1.079936 2.082280 3.721226 1.800161 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 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 2.739526 1.038667 -0.069635 14 1 0 1.762035 2.549925 -0.042307 15 1 0 1.761415 -2.550175 0.043410 16 1 0 2.739238 -1.038962 0.069447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 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 186.6607019230 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Reactants\WLT_exercise 3_diene_reactant_opt.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=898175. 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) = 0.872910096830E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.96D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.25D-09 Max=3.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 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 -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42336 -0.39628 -0.39483 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14647 0.15757 0.17103 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20139 0.21486 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22714 0.23027 0.23123 0.24280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841768 0.000000 0.000000 0.000000 14 H 0.000000 0.843587 0.000000 0.000000 15 H 0.000000 0.000000 0.843586 0.000000 16 H 0.000000 0.000000 0.000000 0.841759 Mulliken charges: 1 1 C -0.138147 2 C -0.169426 3 C 0.062116 4 C 0.062136 5 C -0.169437 6 C -0.138146 7 H 0.146131 8 H 0.150747 9 H 0.150746 10 H 0.146129 11 C -0.366084 12 C -0.366067 13 H 0.158232 14 H 0.156413 15 H 0.156414 16 H 0.158241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007984 2 C -0.018679 3 C 0.062116 4 C 0.062136 5 C -0.018690 6 C 0.007983 11 C -0.051439 12 C -0.051411 APT charges: 1 1 C -0.153198 2 C -0.193675 3 C 0.072293 4 C 0.072299 5 C -0.193679 6 C -0.153189 7 H 0.178350 8 H 0.172915 9 H 0.172907 10 H 0.178346 11 C -0.463484 12 C -0.463455 13 H 0.165663 14 H 0.221105 15 H 0.221099 16 H 0.165655 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025152 2 C -0.020760 3 C 0.072293 4 C 0.072299 5 C -0.020772 6 C 0.025157 11 C -0.076717 12 C -0.076702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0011 Tot= 0.2475 N-N= 1.866607019230D+02 E-N=-3.231201896864D+02 KE=-2.480758271572D+01 Exact polarizability: 107.297 0.003 101.847 0.006 -0.753 13.115 Approx polarizability: 84.739 0.001 65.443 0.002 -0.233 8.480 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 --- -0.0548 -0.0277 -0.0184 6.8866 7.4942 8.0113 Low frequencies --- 12.5369 194.8902 336.8227 Diagonal vibrational polarizability: 2.7680821 2.6634441 10.7924736 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 -- 12.1930 194.8897 336.8227 Red. masses -- 3.1296 3.1757 2.5176 Frc consts -- 0.0003 0.0711 0.1683 IR Inten -- 0.0004 0.8222 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 0.01 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 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 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 7 1 0.00 -0.01 0.24 0.00 0.01 -0.34 0.03 -0.01 0.02 8 1 -0.01 -0.01 0.35 0.00 -0.01 0.40 0.02 0.03 0.00 9 1 -0.01 0.01 -0.35 0.00 -0.01 0.40 0.02 -0.03 0.00 10 1 0.00 0.01 -0.24 0.00 0.01 -0.34 0.03 0.01 -0.02 11 6 0.01 0.00 0.23 -0.01 0.00 -0.13 -0.09 0.23 0.00 12 6 0.01 0.00 -0.23 0.01 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.01 0.00 0.41 -0.02 0.00 -0.28 0.01 0.49 -0.01 14 1 0.01 0.00 0.25 -0.02 0.00 -0.22 -0.36 0.24 0.00 15 1 0.01 0.00 -0.25 0.02 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.01 0.00 -0.41 0.02 0.00 -0.28 0.01 -0.49 0.01 4 5 6 A A A Frequencies -- 386.7120 409.9904 420.1175 Red. masses -- 2.0941 2.2854 2.9285 Frc consts -- 0.1845 0.2263 0.3045 IR Inten -- 0.0014 8.9732 2.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 0.02 0.02 -0.11 0.07 0.02 0.02 3 6 0.00 0.00 -0.10 0.01 0.02 0.19 -0.02 0.18 -0.03 4 6 0.00 0.00 0.10 -0.01 0.02 0.19 0.02 0.18 -0.03 5 6 0.00 0.00 0.09 -0.02 0.02 -0.11 -0.07 0.02 0.02 6 6 0.00 0.00 -0.17 -0.01 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.00 -0.02 0.58 0.02 -0.03 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.04 0.02 -0.44 0.21 0.02 0.09 9 1 0.00 0.00 0.10 -0.04 0.02 -0.44 -0.21 0.02 0.09 10 1 0.00 0.02 -0.58 -0.02 -0.03 -0.02 -0.04 -0.18 0.00 11 6 0.00 -0.01 -0.03 0.01 -0.02 -0.06 0.17 -0.04 0.00 12 6 0.00 0.01 0.03 -0.01 -0.02 -0.06 -0.17 -0.04 0.00 13 1 -0.01 -0.01 -0.30 -0.01 -0.08 0.12 0.06 -0.31 -0.02 14 1 0.01 -0.01 0.13 0.05 -0.03 -0.47 0.47 -0.05 0.06 15 1 0.01 0.01 -0.13 -0.05 -0.03 -0.47 -0.47 -0.05 0.06 16 1 -0.01 0.01 0.30 0.01 -0.07 0.12 -0.06 -0.31 -0.03 7 8 9 A A A Frequencies -- 474.4466 553.7974 576.5263 Red. masses -- 4.6587 6.7449 1.0733 Frc consts -- 0.6179 1.2188 0.2102 IR Inten -- 0.5301 0.8545 12.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 0.11 0.02 -0.05 0.35 0.00 0.00 0.00 0.02 3 6 0.19 -0.01 -0.04 0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 -0.01 -0.04 0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 0.11 0.02 -0.05 -0.35 0.00 0.00 0.00 0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.24 -0.04 0.01 -0.15 -0.20 0.02 0.00 0.00 0.11 8 1 0.08 0.10 0.07 -0.04 0.33 -0.04 0.00 -0.01 0.25 9 1 -0.08 0.10 0.07 -0.04 -0.33 0.04 0.00 -0.01 0.25 10 1 -0.24 -0.04 0.01 -0.15 0.20 -0.02 0.00 0.00 0.11 11 6 -0.11 -0.17 0.01 0.16 0.02 0.00 0.00 0.00 0.01 12 6 0.11 -0.17 0.01 0.16 -0.02 0.00 0.00 0.00 0.01 13 1 -0.20 -0.40 -0.02 0.17 0.03 0.05 0.02 0.00 0.48 14 1 0.13 -0.18 0.09 0.16 0.02 -0.06 -0.01 0.00 -0.43 15 1 -0.13 -0.18 0.09 0.16 -0.02 0.06 0.01 0.00 -0.43 16 1 0.20 -0.40 -0.02 0.17 -0.03 -0.05 -0.02 0.00 0.48 10 11 12 A A A Frequencies -- 595.2486 707.7691 805.4437 Red. masses -- 1.1215 2.6671 1.2735 Frc consts -- 0.2341 0.7872 0.4868 IR Inten -- 0.0181 0.0192 72.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.00 0.07 0.02 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 3 6 0.00 0.00 0.03 -0.01 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 -0.01 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.01 0.07 6 6 0.01 0.00 -0.04 0.00 0.00 -0.07 -0.02 0.01 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.02 0.02 -0.59 8 1 0.00 0.00 -0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.02 0.02 -0.59 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 13 1 0.01 0.00 0.48 0.00 0.01 -0.08 0.01 0.01 0.16 14 1 -0.02 0.00 -0.45 0.01 0.00 0.43 0.00 0.00 -0.06 15 1 -0.02 0.00 0.45 0.01 0.00 -0.43 0.00 0.00 -0.06 16 1 0.01 0.00 -0.48 0.00 -0.01 0.08 -0.01 0.01 0.16 13 14 15 A A A Frequencies -- 817.8016 836.4894 895.8511 Red. masses -- 5.7640 3.4521 1.5248 Frc consts -- 2.2713 1.4231 0.7210 IR Inten -- 2.5889 0.7495 0.0126 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.16 -0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 -0.02 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.02 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 -0.02 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.16 -0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.33 0.05 0.13 0.14 -0.11 0.00 0.00 -0.01 0.39 8 1 -0.09 -0.21 0.07 0.26 0.15 0.02 -0.01 -0.02 0.56 9 1 0.09 -0.21 0.07 0.26 -0.15 -0.02 -0.01 0.01 -0.56 10 1 -0.33 0.05 0.13 0.14 0.11 0.00 0.00 0.01 -0.39 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 13 1 0.21 0.22 -0.05 -0.03 0.11 0.00 0.00 0.00 0.10 14 1 0.01 0.06 0.01 -0.49 -0.13 0.01 0.01 0.00 0.06 15 1 -0.01 0.06 0.01 -0.49 0.13 -0.01 0.01 0.00 -0.06 16 1 -0.21 0.22 -0.05 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.6651 954.0502 958.9905 Red. masses -- 1.5678 1.5649 1.4501 Frc consts -- 0.8366 0.8392 0.7858 IR Inten -- 5.9609 2.6813 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.08 7 1 0.08 -0.05 -0.01 0.08 -0.16 -0.03 0.00 0.02 -0.42 8 1 0.05 0.07 0.00 0.11 0.08 0.03 -0.01 -0.02 0.54 9 1 0.05 -0.07 0.00 -0.11 0.08 0.03 0.01 -0.02 0.54 10 1 0.08 0.05 0.01 -0.08 -0.16 -0.03 0.00 0.02 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 13 1 -0.27 -0.45 0.01 0.25 0.42 -0.01 -0.02 -0.02 -0.10 14 1 0.43 0.04 -0.01 -0.43 -0.04 0.01 0.02 0.00 -0.02 15 1 0.43 -0.04 0.01 0.43 -0.04 0.01 -0.02 0.00 -0.02 16 1 -0.27 0.45 -0.01 -0.25 0.42 -0.01 0.02 -0.02 -0.10 19 20 21 A A A Frequencies -- 983.8343 1029.2085 1036.8137 Red. masses -- 1.6675 1.3927 1.3613 Frc consts -- 0.9509 0.8692 0.8622 IR Inten -- 0.0001 0.1016 187.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 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 -0.01 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 -0.01 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.01 -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 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 -0.02 0.00 -0.49 0.02 0.00 0.49 14 1 0.00 0.00 -0.05 -0.01 0.00 -0.48 0.01 0.00 0.49 15 1 0.00 0.00 0.05 -0.01 0.00 0.49 -0.01 0.00 0.49 16 1 -0.01 0.00 0.07 -0.02 0.00 0.49 -0.02 0.00 0.48 22 23 24 A A A Frequencies -- 1098.8992 1163.5037 1194.4669 Red. masses -- 1.8793 1.4197 1.0640 Frc consts -- 1.3371 1.1323 0.8944 IR Inten -- 3.3473 16.1261 3.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.34 0.01 -0.26 0.50 0.01 -0.29 0.56 0.01 8 1 -0.58 0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 -0.01 0.26 0.50 0.01 -0.29 -0.56 -0.01 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.01 0.04 0.00 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.01 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1267.8855 1314.9089 1330.1944 Red. masses -- 1.3567 1.2504 1.1733 Frc consts -- 1.2850 1.2738 1.2231 IR Inten -- 0.0121 7.4004 33.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 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 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 8 1 -0.67 -0.04 -0.01 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.67 -0.04 -0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 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 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 13 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 -0.01 14 1 -0.14 -0.02 0.01 -0.43 0.01 0.01 0.44 -0.02 -0.01 15 1 0.14 -0.02 0.01 0.43 0.01 0.01 0.44 0.02 0.01 16 1 -0.04 0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 28 29 30 A A A Frequencies -- 1354.5125 1377.9088 1414.4318 Red. masses -- 1.5138 1.7684 5.9940 Frc consts -- 1.6363 1.9783 7.0653 IR Inten -- 2.0887 4.1828 23.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.01 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 -0.01 7 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.01 8 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.09 -0.06 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 10 1 0.15 0.32 0.01 0.12 0.12 0.00 0.24 0.36 0.01 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 13 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 14 1 -0.34 0.04 0.01 -0.34 0.04 0.01 0.23 -0.02 -0.01 15 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 0.23 0.02 0.01 16 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.0490 1748.4413 1748.6935 Red. masses -- 10.1039 9.4785 9.7146 Frc consts -- 17.5103 17.0724 17.5026 IR Inten -- 0.3169 0.9432 1.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 0.22 -0.11 0.00 -0.18 0.14 0.00 2 6 0.40 -0.18 0.00 -0.20 0.09 0.00 0.13 -0.10 0.00 3 6 -0.14 0.07 0.00 -0.20 0.09 -0.01 0.43 -0.34 0.01 4 6 -0.14 -0.07 0.00 0.40 0.26 -0.01 0.26 0.24 -0.01 5 6 0.40 0.18 0.00 0.24 0.13 0.00 0.00 0.03 0.00 6 6 -0.31 -0.30 -0.01 -0.28 -0.17 0.00 -0.03 -0.06 0.00 7 1 -0.22 0.05 0.00 0.02 0.19 0.01 -0.09 -0.06 0.00 8 1 -0.04 -0.17 -0.01 0.00 0.09 0.00 0.12 -0.10 0.00 9 1 -0.04 0.16 0.01 0.06 0.13 0.00 0.10 0.04 0.00 10 1 -0.22 -0.05 0.00 -0.06 0.19 0.01 -0.07 -0.05 0.00 11 6 0.07 0.06 0.00 -0.35 -0.22 0.01 -0.22 -0.15 0.01 12 6 0.07 -0.06 0.00 0.18 -0.10 0.01 -0.37 0.24 -0.01 13 1 0.03 -0.01 0.00 -0.20 0.11 0.01 -0.13 0.07 0.00 14 1 0.01 0.06 0.00 0.03 -0.21 0.00 -0.03 -0.14 0.00 15 1 0.01 -0.06 0.00 -0.04 -0.11 0.00 -0.01 0.23 0.00 16 1 0.03 0.01 0.00 0.11 0.06 0.00 -0.22 -0.12 -0.01 34 35 36 A A A Frequencies -- 1765.5958 2727.0002 2727.1079 Red. masses -- 9.8001 1.0946 1.0951 Frc consts -- 17.9997 4.7961 4.7987 IR Inten -- 0.0278 39.3681 40.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.31 -0.12 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.30 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.34 0.13 0.00 0.00 -0.01 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 0.03 0.19 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 8 1 0.11 0.15 0.01 0.00 0.03 0.00 0.00 0.11 0.00 9 1 -0.10 0.15 0.01 0.00 0.11 0.00 0.00 0.00 0.00 10 1 -0.03 0.19 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 11 6 0.19 0.12 -0.01 -0.05 0.07 0.00 0.01 -0.01 0.00 12 6 -0.19 0.12 -0.01 0.01 0.01 0.00 0.05 0.07 0.00 13 1 0.10 -0.05 0.00 0.68 -0.25 -0.02 -0.12 0.04 0.00 14 1 -0.02 0.13 0.00 -0.05 -0.65 0.00 0.01 0.11 0.00 15 1 0.02 0.13 0.00 0.01 -0.11 0.00 0.05 -0.65 0.00 16 1 -0.10 -0.05 0.00 -0.11 -0.04 0.00 -0.68 -0.24 -0.02 37 38 39 A A A Frequencies -- 2744.8732 2748.4929 2755.4865 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7500 4.7591 4.8016 IR Inten -- 96.5008 39.3090 98.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.40 -0.20 -0.01 -0.31 -0.16 -0.01 0.49 0.25 0.01 8 1 -0.01 0.55 0.02 -0.01 0.60 0.02 -0.01 0.44 0.01 9 1 0.01 0.53 0.01 -0.01 -0.61 -0.02 0.01 0.44 0.01 10 1 0.39 -0.20 -0.01 -0.32 0.17 0.01 -0.48 0.24 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.3015 2781.9091 2788.7517 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8633 4.8076 4.8320 IR Inten -- 189.9674 238.4843 115.9852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.54 0.27 0.01 0.03 0.02 0.00 0.06 0.03 0.00 8 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 0.07 0.00 9 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 -0.01 -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 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 -0.01 -0.42 0.18 0.01 14 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 -0.01 -0.43 -0.18 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 561.10096 766.125291326.57494 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00019 Z 0.00000 -0.00019 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) 0.15436 0.11305 0.06529 Rotational constants (GHZ): 3.21643 2.35567 1.36045 Zero-point vibrational energy 325809.4 (Joules/Mol) 77.87031 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.54 280.40 484.61 556.39 589.88 (Kelvin) 604.45 682.62 796.79 829.49 856.43 1018.32 1158.85 1176.63 1203.52 1288.93 1369.23 1372.66 1379.77 1415.52 1480.80 1491.74 1581.07 1674.02 1718.57 1824.20 1891.86 1913.85 1948.84 1982.50 2035.05 2467.57 2515.61 2515.98 2540.30 3923.54 3923.70 3949.26 3954.46 3964.53 3977.21 4002.54 4012.39 Zero-point correction= 0.124094 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091455 Sum of electronic and zero-point Energies= 0.211385 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.337 27.504 85.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.542 17.992 Vibration 1 0.593 1.987 7.617 Vibration 2 0.636 1.847 2.181 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.774 1.449 0.927 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.725 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.858296D-42 -42.066363 -96.861381 Total V=0 0.103016D+16 15.012904 34.568488 Vib (Bot) 0.760952D-55 -55.118643 -126.915366 Vib (Bot) 1 0.169929D+02 1.230269 2.832798 Vib (Bot) 2 0.102509D+01 0.010764 0.024785 Vib (Bot) 3 0.552388D+00 -0.257756 -0.593505 Vib (Bot) 4 0.465340D+00 -0.332230 -0.764988 Vib (Bot) 5 0.431531D+00 -0.364988 -0.840416 Vib (Bot) 6 0.417916D+00 -0.378911 -0.872476 Vib (Bot) 7 0.354183D+00 -0.450772 -1.037940 Vib (Bot) 8 0.282341D+00 -0.549225 -1.264638 Vib (Bot) 9 0.265230D+00 -0.576378 -1.327159 Vib (Bot) 10 0.252078D+00 -0.598465 -1.378017 Vib (V=0) 0.913322D+02 1.960624 4.514503 Vib (V=0) 1 0.175003D+02 1.243045 2.862218 Vib (V=0) 2 0.164053D+01 0.214985 0.495022 Vib (V=0) 3 0.124507D+01 0.095194 0.219193 Vib (V=0) 4 0.118304D+01 0.072999 0.168086 Vib (V=0) 5 0.116047D+01 0.064633 0.148824 Vib (V=0) 6 0.115165D+01 0.061322 0.141200 Vib (V=0) 7 0.111274D+01 0.046392 0.106822 Vib (V=0) 8 0.107421D+01 0.031089 0.071585 Vib (V=0) 9 0.106599D+01 0.027754 0.063906 Vib (V=0) 10 0.105995D+01 0.025285 0.058221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270323D+06 5.431883 12.507372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206546 0.000080901 0.000003525 2 6 -0.000208781 0.000047149 0.000001286 3 6 -0.000168479 0.000070695 0.000055692 4 6 0.000017121 -0.000110231 -0.000001979 5 6 -0.000028393 -0.000147425 -0.000047974 6 6 0.000138031 0.000075859 -0.000004818 7 1 0.000028004 0.000019911 -0.000021748 8 1 -0.000028350 0.000020405 0.000023677 9 1 -0.000009732 -0.000021243 0.000007369 10 1 0.000021277 0.000008602 0.000029265 11 6 0.000009117 -0.000037362 -0.000046119 12 6 0.000014713 0.000013719 -0.000039982 13 1 -0.000008876 -0.000014499 0.000014690 14 1 0.000002202 -0.000013544 0.000016732 15 1 0.000012515 0.000010191 -0.000008525 16 1 0.000003083 -0.000003129 0.000018907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208781 RMS 0.000065566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000279326 RMS 0.000053575 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 --- 0.00005 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02120 0.02310 0.02337 0.02893 Eigenvalues --- 0.03045 0.04437 0.04448 0.08568 0.08591 Eigenvalues --- 0.10407 0.10596 0.10771 0.10932 0.11206 Eigenvalues --- 0.11220 0.14607 0.14730 0.15338 0.16545 Eigenvalues --- 0.18482 0.26232 0.26373 0.26901 0.26946 Eigenvalues --- 0.27524 0.27962 0.28029 0.28088 0.37842 Eigenvalues --- 0.38707 0.39870 0.42563 0.66280 0.71733 Eigenvalues --- 0.75026 0.76599 Angle between quadratic step and forces= 88.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01818820 RMS(Int)= 0.00007589 Iteration 2 RMS(Cart)= 0.00013215 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 -0.00028 0.00000 -0.00037 -0.00036 2.54500 R2 2.75584 -0.00010 0.00000 -0.00026 -0.00025 2.75559 R3 2.05736 -0.00003 0.00000 -0.00004 -0.00004 2.05732 R4 2.78455 -0.00009 0.00000 -0.00019 -0.00020 2.78435 R5 2.05990 -0.00003 0.00000 -0.00004 -0.00004 2.05986 R6 2.81129 -0.00020 0.00000 -0.00040 -0.00042 2.81087 R7 2.53888 0.00003 0.00000 0.00014 0.00014 2.53902 R8 2.78451 -0.00008 0.00000 -0.00016 -0.00016 2.78435 R9 2.53898 -0.00006 0.00000 0.00004 0.00004 2.53902 R10 2.54524 -0.00021 0.00000 -0.00026 -0.00025 2.54500 R11 2.05985 -0.00001 0.00000 0.00001 0.00001 2.05986 R12 2.05734 -0.00002 0.00000 -0.00002 -0.00002 2.05732 R13 2.04082 -0.00001 0.00000 0.00000 0.00000 2.04082 R14 2.04001 -0.00001 0.00000 -0.00005 -0.00005 2.03996 R15 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R16 2.04078 0.00000 0.00000 0.00004 0.00004 2.04082 A1 2.10616 0.00002 0.00000 0.00007 0.00006 2.10621 A2 2.12956 -0.00002 0.00000 -0.00014 -0.00013 2.12943 A3 2.04747 0.00000 0.00000 0.00007 0.00008 2.04754 A4 2.13201 0.00000 0.00000 0.00017 0.00013 2.13214 A5 2.12069 -0.00001 0.00000 -0.00019 -0.00017 2.12052 A6 2.03048 0.00001 0.00000 0.00002 0.00004 2.03052 A7 2.04443 0.00000 0.00000 0.00032 0.00025 2.04468 A8 2.09634 0.00004 0.00000 -0.00021 -0.00018 2.09617 A9 2.14240 -0.00004 0.00000 -0.00009 -0.00006 2.14234 A10 2.04442 0.00000 0.00000 0.00033 0.00026 2.04468 A11 2.14247 -0.00005 0.00000 -0.00017 -0.00013 2.14234 A12 2.09628 0.00005 0.00000 -0.00015 -0.00012 2.09616 A13 2.13205 -0.00002 0.00000 0.00013 0.00009 2.13214 A14 2.03040 0.00003 0.00000 0.00010 0.00012 2.03052 A15 2.12073 -0.00001 0.00000 -0.00023 -0.00021 2.12052 A16 2.10620 0.00001 0.00000 0.00003 0.00002 2.10621 A17 2.04746 0.00001 0.00000 0.00007 0.00008 2.04754 A18 2.12952 -0.00001 0.00000 -0.00010 -0.00010 2.12943 A19 2.15877 -0.00001 0.00000 -0.00010 -0.00010 2.15867 A20 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A21 1.97101 0.00001 0.00000 0.00009 0.00009 1.97110 A22 2.15325 0.00002 0.00000 0.00017 0.00017 2.15342 A23 2.15868 -0.00001 0.00000 -0.00001 -0.00001 2.15867 A24 1.97126 -0.00001 0.00000 -0.00016 -0.00016 1.97110 D1 0.00374 -0.00001 0.00000 -0.00233 -0.00233 0.00141 D2 -3.14126 -0.00001 0.00000 -0.00073 -0.00073 3.14119 D3 -3.13745 -0.00001 0.00000 -0.00254 -0.00253 -3.13998 D4 0.00074 -0.00001 0.00000 -0.00093 -0.00093 -0.00020 D5 0.01462 0.00001 0.00000 -0.00647 -0.00647 0.00815 D6 -3.12789 0.00002 0.00000 -0.00575 -0.00575 -3.13363 D7 -3.12736 0.00001 0.00000 -0.00627 -0.00627 -3.13363 D8 0.01332 0.00002 0.00000 -0.00555 -0.00555 0.00777 D9 -0.03732 0.00000 0.00000 0.01810 0.01810 -0.01922 D10 3.09909 0.00001 0.00000 0.02103 0.02103 3.12013 D11 3.10751 0.00000 0.00000 0.01657 0.01657 3.12409 D12 -0.03926 0.00001 0.00000 0.01951 0.01951 -0.01975 D13 0.05189 0.00000 0.00000 -0.02475 -0.02475 0.02714 D14 -3.08533 0.00000 0.00000 -0.02681 -0.02681 -3.11215 D15 -3.08438 -0.00001 0.00000 -0.02777 -0.02777 -3.11215 D16 0.06158 -0.00001 0.00000 -0.02983 -0.02983 0.03175 D17 0.00488 0.00000 0.00000 -0.00234 -0.00234 0.00255 D18 -3.13557 0.00001 0.00000 -0.00273 -0.00273 -3.13830 D19 3.14100 0.00001 0.00000 0.00077 0.00077 -3.14142 D20 0.00054 0.00002 0.00000 0.00038 0.00038 0.00092 D21 -0.03670 0.00000 0.00000 0.01747 0.01747 -0.01923 D22 3.10870 -0.00001 0.00000 0.01539 0.01539 3.12408 D23 3.10065 0.00000 0.00000 0.01948 0.01948 3.12012 D24 -0.03714 -0.00001 0.00000 0.01739 0.01739 -0.01975 D25 0.00218 -0.00001 0.00000 -0.00126 -0.00126 0.00092 D26 -3.14147 0.00002 0.00000 0.00005 0.00005 -3.14142 D27 -3.13492 -0.00001 0.00000 -0.00338 -0.00338 -3.13830 D28 0.00462 0.00001 0.00000 -0.00207 -0.00207 0.00255 D29 0.00309 -0.00001 0.00000 -0.00168 -0.00168 0.00141 D30 -3.13754 -0.00001 0.00000 -0.00244 -0.00244 -3.13998 D31 3.14069 0.00000 0.00000 0.00051 0.00051 3.14120 D32 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 14:51:51 2017.