Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cycloh exadieneopt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.98142 0.26316 0. C -3.13129 0.9534 0.00004 C -3.13124 2.41511 -0.00014 C -1.75936 3.23849 -0.00012 C -0.58384 2.4854 -0.07211 C -0.63019 0.91275 -0.00026 H -1.96449 -0.8255 0.00011 H -4.10126 0.46092 0.0002 H -4.10118 2.90766 -0.0003 H -1.96431 4.19394 -0.00026 H -0.06412 2.82012 -0.88345 H -0.06422 0.54819 0.88336 H -0.06476 2.81966 0.88436 H -0.06483 0.54864 -0.88445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 estimate D2E/DX2 ! ! R2 R(1,6) 1.4993 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4617 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.6 estimate D2E/DX2 ! ! R7 R(3,9) 1.0878 estimate D2E/DX2 ! ! R8 R(4,5) 1.3979 estimate D2E/DX2 ! ! R9 R(4,10) 0.9772 estimate D2E/DX2 ! ! R10 R(5,6) 1.575 estimate D2E/DX2 ! ! R11 R(5,11) 1.02 estimate D2E/DX2 ! ! R12 R(5,13) 1.1384 estimate D2E/DX2 ! ! R13 R(6,12) 1.1109 estimate D2E/DX2 ! ! R14 R(6,14) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3489 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8671 estimate D2E/DX2 ! ! A3 A(6,1,7) 114.784 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9738 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.1062 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9201 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9737 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.92 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.1063 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.3451 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.8652 estimate D2E/DX2 ! ! A12 A(5,4,10) 134.676 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7193 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.0165 estimate D2E/DX2 ! ! A15 A(4,5,13) 100.4848 estimate D2E/DX2 ! ! A16 A(6,5,11) 112.2688 estimate D2E/DX2 ! ! A17 A(6,5,13) 105.5612 estimate D2E/DX2 ! ! A18 A(11,5,13) 109.8537 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.3331 estimate D2E/DX2 ! ! A20 A(1,6,12) 108.4723 estimate D2E/DX2 ! ! A21 A(1,6,14) 108.4701 estimate D2E/DX2 ! ! A22 A(5,6,12) 110.426 estimate D2E/DX2 ! ! A23 A(5,6,14) 106.0218 estimate D2E/DX2 ! ! A24 A(12,6,14) 105.4421 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0012 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9981 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9982 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0011 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -2.9342 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 123.0007 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -122.9479 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 177.063 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -57.0021 estimate D2E/DX2 ! ! D10 D(7,1,6,14) 57.0492 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0118 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.988 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.9888 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -0.0114 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 3.304 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D17 D(9,3,4,5) -176.6957 estimate D2E/DX2 ! ! D18 D(9,3,4,10) 0.0003 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -6.2704 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 123.7338 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -121.5681 estimate D2E/DX2 ! ! D22 D(10,4,5,6) 178.1283 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -51.8675 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 62.8306 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 6.3386 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -118.6273 estimate D2E/DX2 ! ! D27 D(4,5,6,14) 127.6348 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -121.3359 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 113.6982 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -0.0397 estimate D2E/DX2 ! ! D31 D(13,5,6,1) 118.9951 estimate D2E/DX2 ! ! D32 D(13,5,6,12) -5.9708 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -119.7087 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981424 0.263158 0.000000 2 6 0 -3.131286 0.953401 0.000041 3 6 0 -3.131237 2.415110 -0.000144 4 6 0 -1.759363 3.238494 -0.000119 5 6 0 -0.583839 2.485402 -0.072113 6 6 0 -0.630185 0.912752 -0.000260 7 1 0 -1.964485 -0.825504 0.000107 8 1 0 -4.101260 0.460919 0.000201 9 1 0 -4.101178 2.907656 -0.000302 10 1 0 -1.964307 4.193939 -0.000259 11 1 0 -0.064121 2.820118 -0.883445 12 1 0 -0.064224 0.548187 0.883355 13 1 0 -0.064762 2.819659 0.884360 14 1 0 -0.064825 0.548639 -0.884451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439870 1.461709 0.000000 4 C 2.983612 2.665300 1.600000 0.000000 5 C 2.626179 2.973503 2.549384 1.397923 0.000000 6 C 1.499273 2.501431 2.917592 2.585367 1.574973 7 H 1.088794 2.127423 3.444255 4.069172 3.587966 8 H 2.129041 1.087836 2.181698 3.633099 4.059066 9 H 3.389207 2.181697 1.087836 2.365069 3.543322 10 H 3.930818 3.444260 2.127430 0.977178 2.197716 11 H 3.315806 3.697659 3.217367 1.956821 1.020000 12 H 2.130074 3.217345 3.697640 3.300269 2.221648 13 H 3.315326 3.697095 3.217029 1.956885 1.138424 14 H 2.130048 3.217039 3.697106 3.299822 2.163404 6 7 8 9 10 6 C 0.000000 7 H 2.191322 0.000000 8 H 3.500359 2.494131 0.000000 9 H 4.003428 4.301388 2.446737 0.000000 10 H 3.542043 5.019443 4.301396 2.494141 0.000000 11 H 2.176807 4.205069 4.758691 4.133453 2.505615 12 H 1.110853 2.505623 4.133429 4.758670 4.205068 13 H 2.176821 4.204529 4.758015 4.133162 2.505887 14 H 1.110857 2.505877 4.133172 4.758028 4.204526 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 1.767805 2.271472 0.000000 14 H 2.271479 1.767806 2.878580 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.133476 -0.909602 0.000514 2 6 0 -1.469208 0.388804 -0.005956 3 6 0 -0.444224 1.430888 0.001833 4 6 0 1.111132 1.055937 0.018611 5 6 0 1.421822 -0.305444 -0.046982 6 6 0 0.285310 -1.393988 0.015874 7 1 0 -1.884769 -1.697637 -0.005167 8 1 0 -2.506026 0.717853 -0.017152 9 1 0 -0.790314 2.462184 -0.004306 10 1 0 1.634986 1.880827 0.021852 11 1 0 2.035301 -0.433172 -0.851798 12 1 0 0.424137 -2.048662 0.902510 13 1 0 2.016496 -0.428847 0.915902 14 1 0 0.442052 -2.052122 -0.865202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0983382 4.6410586 2.5062622 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8204891079 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.107472833113 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0055 ********************************************************************** 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) Virtual (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 -- -1.06583 -0.97248 -0.91920 -0.78827 -0.76721 Alpha occ. eigenvalues -- -0.62593 -0.60017 -0.57954 -0.53217 -0.51064 Alpha occ. eigenvalues -- -0.47727 -0.47009 -0.44218 -0.40597 -0.39684 Alpha occ. eigenvalues -- -0.29279 Alpha virt. eigenvalues -- -0.00078 0.07215 0.13166 0.15472 0.16228 Alpha virt. eigenvalues -- 0.18018 0.18883 0.19880 0.21448 0.21723 Alpha virt. eigenvalues -- 0.22247 0.23024 0.23654 0.24153 0.24606 Alpha virt. eigenvalues -- 0.25804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133741 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264826 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236016 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.865726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857688 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867291 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856843 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863438 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.844689 0.000000 14 H 0.000000 0.863211 Mulliken charges: 1 1 C -0.136784 2 C -0.169789 3 C -0.170136 4 C -0.133741 5 C -0.264826 6 C -0.236016 7 H 0.134274 8 H 0.142312 9 H 0.132709 10 H 0.130179 11 H 0.143157 12 H 0.136562 13 H 0.155311 14 H 0.136789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002511 2 C -0.027476 3 C -0.037427 4 C -0.003562 5 C 0.033642 6 C 0.037334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5095 Y= -0.7130 Z= 0.1433 Tot= 0.8880 N-N= 1.318204891079D+02 E-N=-2.241307319266D+02 KE=-1.960212717025D+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 0.004141449 0.003071354 0.000377538 2 6 0.005675516 0.024205871 -0.000262872 3 6 0.113985625 0.056797334 0.000603715 4 6 -0.219667035 -0.113367006 -0.003778797 5 6 0.031974663 -0.042503828 0.053447083 6 6 -0.000285138 0.009739685 -0.008055427 7 1 0.000288101 0.000062215 0.000062682 8 1 -0.000258254 0.000503416 -0.000054116 9 1 0.013557585 0.003103678 0.001029454 10 1 0.004106982 0.052974828 0.000633635 11 1 0.035334402 0.007974410 -0.038858303 12 1 -0.001032585 0.003818382 -0.000440402 13 1 0.012077158 -0.004510850 -0.004700154 14 1 0.000101530 -0.001869490 -0.000004036 ------------------------------------------------------------------- Cartesian Forces: Max 0.219667035 RMS 0.046259500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153032780 RMS 0.023328881 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00469 0.00692 0.01116 0.01520 0.01650 Eigenvalues --- 0.01805 0.02189 0.03355 0.03496 0.05438 Eigenvalues --- 0.05669 0.10103 0.10564 0.11219 0.12997 Eigenvalues --- 0.15953 0.16000 0.16000 0.16000 0.21955 Eigenvalues --- 0.22000 0.22052 0.23682 0.25410 0.29767 Eigenvalues --- 0.31838 0.32509 0.32510 0.34952 0.35064 Eigenvalues --- 0.35064 0.35940 0.44338 0.44625 0.51937 Eigenvalues --- 0.55420 RFO step: Lambda=-1.01362259D-01 EMin= 4.69387341D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.03118297 RMS(Int)= 0.00668536 Iteration 2 RMS(Cart)= 0.00828411 RMS(Int)= 0.00017568 Iteration 3 RMS(Cart)= 0.00001574 RMS(Int)= 0.00017537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00263 0.00000 0.00094 0.00086 2.53522 R2 2.83322 -0.00935 0.00000 -0.01308 -0.01298 2.82023 R3 2.05752 -0.00006 0.00000 -0.00007 -0.00007 2.05745 R4 2.76223 -0.01777 0.00000 -0.02322 -0.02340 2.73883 R5 2.05571 0.00000 0.00000 0.00000 0.00000 2.05572 R6 3.02356 -0.15303 0.00000 -0.25770 -0.25781 2.76575 R7 2.05571 -0.01068 0.00000 -0.01353 -0.01353 2.04218 R8 2.64169 0.07951 0.00000 0.08275 0.08284 2.72453 R9 1.84660 0.05094 0.00000 0.04697 0.04697 1.89357 R10 2.97627 -0.02215 0.00000 -0.03358 -0.03340 2.94286 R11 1.92752 0.05153 0.00000 0.05415 0.05415 1.98167 R12 2.15131 0.00023 0.00000 0.00033 0.00033 2.15164 R13 2.09921 -0.00213 0.00000 -0.00286 -0.00286 2.09635 R14 2.09922 0.00067 0.00000 0.00090 0.00090 2.10011 A1 2.15284 -0.00258 0.00000 -0.00843 -0.00845 2.14439 A2 2.12698 0.00159 0.00000 0.00487 0.00488 2.13186 A3 2.00336 0.00099 0.00000 0.00357 0.00358 2.00693 A4 2.11139 0.00861 0.00000 0.00988 0.00958 2.12097 A5 2.13115 -0.00372 0.00000 -0.00367 -0.00351 2.12764 A6 2.04064 -0.00489 0.00000 -0.00621 -0.00606 2.03458 A7 2.11139 0.00715 0.00000 0.01065 0.01031 2.12170 A8 2.04064 0.00558 0.00000 0.01472 0.01489 2.05553 A9 2.13116 -0.01273 0.00000 -0.02537 -0.02520 2.10595 A10 2.03061 0.01989 0.00000 0.03940 0.03937 2.06997 A11 1.90006 0.00384 0.00000 0.01073 0.01076 1.91082 A12 2.35054 -0.02370 0.00000 -0.04988 -0.04988 2.30066 A13 2.10695 -0.01803 0.00000 -0.02446 -0.02410 2.08285 A14 1.86779 0.01366 0.00000 0.02811 0.02775 1.89554 A15 1.75379 0.01450 0.00000 0.03582 0.03559 1.78938 A16 1.95946 -0.00299 0.00000 -0.01770 -0.01780 1.94166 A17 1.84239 -0.00123 0.00000 -0.00544 -0.00519 1.83720 A18 1.91731 -0.00439 0.00000 -0.01252 -0.01317 1.90414 A19 2.04785 -0.01480 0.00000 -0.02591 -0.02564 2.02221 A20 1.89320 0.00568 0.00000 0.00982 0.00965 1.90285 A21 1.89316 0.00427 0.00000 0.00685 0.00676 1.89992 A22 1.92730 0.00171 0.00000 -0.00206 -0.00224 1.92506 A23 1.85043 0.00575 0.00000 0.01300 0.01303 1.86346 A24 1.84031 -0.00139 0.00000 0.00103 0.00101 1.84132 D1 -0.00002 -0.00049 0.00000 -0.00026 -0.00024 -0.00026 D2 3.14156 -0.00013 0.00000 0.00004 0.00005 -3.14158 D3 -3.14156 -0.00101 0.00000 -0.00118 -0.00112 3.14050 D4 0.00002 -0.00066 0.00000 -0.00088 -0.00084 -0.00082 D5 -0.05121 0.00066 0.00000 0.00493 0.00502 -0.04619 D6 2.14677 -0.00364 0.00000 -0.00966 -0.00960 2.13716 D7 -2.14585 -0.00015 0.00000 0.00013 0.00020 -2.14565 D8 3.09033 0.00115 0.00000 0.00579 0.00585 3.09618 D9 -0.99487 -0.00315 0.00000 -0.00880 -0.00878 -1.00365 D10 0.99570 0.00034 0.00000 0.00099 0.00102 0.99672 D11 -0.00021 0.00005 0.00000 -0.00019 -0.00020 -0.00040 D12 3.14138 -0.00010 0.00000 0.00024 0.00028 -3.14153 D13 3.14140 -0.00029 0.00000 -0.00047 -0.00047 3.14093 D14 -0.00020 -0.00044 0.00000 -0.00005 0.00001 -0.00019 D15 0.05767 -0.00096 0.00000 -0.00516 -0.00520 0.05246 D16 -3.14159 -0.00164 0.00000 -0.00364 -0.00342 3.13817 D17 -3.08392 -0.00081 0.00000 -0.00560 -0.00569 -3.08961 D18 0.00000 -0.00149 0.00000 -0.00409 -0.00391 -0.00390 D19 -0.10944 0.00184 0.00000 0.01027 0.01037 -0.09907 D20 2.15956 -0.00464 0.00000 -0.00868 -0.00898 2.15058 D21 -2.12176 0.00135 0.00000 0.00233 0.00273 -2.11904 D22 3.10893 0.00085 0.00000 0.00417 0.00431 3.11324 D23 -0.90526 -0.00564 0.00000 -0.01478 -0.01504 -0.92030 D24 1.09660 0.00036 0.00000 -0.00377 -0.00333 1.09327 D25 0.11063 -0.00442 0.00000 -0.01485 -0.01457 0.09605 D26 -2.07044 -0.00176 0.00000 -0.00552 -0.00543 -2.07586 D27 2.22765 -0.00402 0.00000 -0.01267 -0.01252 2.21513 D28 -2.11771 -0.00438 0.00000 -0.01478 -0.01470 -2.13241 D29 1.98441 -0.00172 0.00000 -0.00544 -0.00555 1.97886 D30 -0.00069 -0.00397 0.00000 -0.01259 -0.01264 -0.01333 D31 2.07686 0.00338 0.00000 0.01365 0.01380 2.09065 D32 -0.10421 0.00604 0.00000 0.02299 0.02294 -0.08126 D33 -2.08931 0.00379 0.00000 0.01584 0.01586 -2.07345 Item Value Threshold Converged? Maximum Force 0.153033 0.000450 NO RMS Force 0.023329 0.000300 NO Maximum Displacement 0.159025 0.001800 NO RMS Displacement 0.037922 0.001200 NO Predicted change in Energy=-4.609936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969104 0.272697 -0.000907 2 6 0 -3.107351 0.982790 -0.000322 3 6 0 -3.096338 2.432071 0.000878 4 6 0 -1.843515 3.188690 0.002013 5 6 0 -0.599204 2.463475 -0.064459 6 6 0 -0.618489 0.907603 -0.000703 7 1 0 -1.965517 -0.816052 -0.000803 8 1 0 -4.083948 0.503571 -0.000471 9 1 0 -4.048666 2.942889 0.001361 10 1 0 -2.045807 4.170088 -0.000491 11 1 0 -0.058003 2.803097 -0.895982 12 1 0 -0.051703 0.551647 0.883992 13 1 0 -0.068579 2.795898 0.886512 14 1 0 -0.050274 0.543464 -0.883648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341581 0.000000 3 C 2.435890 1.449324 0.000000 4 C 2.918698 2.542299 1.463571 0.000000 5 C 2.584603 2.913305 2.498187 1.441759 0.000000 6 C 1.492403 2.489998 2.909252 2.589219 1.557297 7 H 1.088755 2.130638 3.439341 4.006601 3.553331 8 H 2.127409 1.087838 2.166677 3.497057 3.998595 9 H 3.384451 2.174411 1.080677 2.218808 3.483240 10 H 3.898146 3.359427 2.030842 1.002033 2.238143 11 H 3.294903 3.662547 3.189592 2.035468 1.048653 12 H 2.130091 3.210122 3.685878 3.307942 2.203271 13 H 3.281166 3.648009 3.175538 2.021638 1.138601 14 H 2.129426 3.212319 3.691576 3.316223 2.158434 6 7 8 9 10 6 C 0.000000 7 H 2.187572 0.000000 8 H 3.488932 2.495827 0.000000 9 H 3.988547 4.297575 2.439574 0.000000 10 H 3.561046 4.986787 4.194922 2.348929 0.000000 11 H 2.169923 4.187863 4.722075 4.092695 2.573312 12 H 1.109341 2.513195 4.128388 4.740548 4.225149 13 H 2.157593 4.175151 4.707938 4.079974 2.566048 14 H 1.111332 2.509155 4.129421 4.746327 4.232555 11 12 13 14 11 H 0.000000 12 H 2.870083 0.000000 13 H 1.782540 2.244316 0.000000 14 H 2.259680 1.767660 2.864831 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846375 -1.164836 -0.000081 2 6 0 -1.481573 0.016825 -0.006289 3 6 0 -0.752223 1.269232 0.001757 4 6 0 0.710858 1.303668 0.017531 5 6 0 1.431256 0.056176 -0.041274 6 6 0 0.641136 -1.284611 0.015064 7 1 0 -1.384005 -2.111577 -0.005015 8 1 0 -2.567156 0.085957 -0.017334 9 1 0 -1.325035 2.185593 -0.003831 10 1 0 1.022741 2.255928 0.017802 11 1 0 2.077961 0.081835 -0.866372 12 1 0 0.947393 -1.874747 0.903086 13 1 0 2.047357 0.081492 0.915906 14 1 0 0.962270 -1.883205 -0.864491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0526311 4.9126853 2.5720890 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5599117891 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991566 0.000168 0.000198 -0.129602 Ang= 14.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.597577999615E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0030 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 -0.000666268 -0.000437884 0.000475501 2 6 0.000677202 0.003430812 -0.000284102 3 6 0.078705044 0.043570196 0.000998650 4 6 -0.139773637 -0.091376484 -0.006515606 5 6 0.018596935 -0.013076425 0.043158709 6 6 0.001284649 0.006346802 -0.007803750 7 1 -0.000344159 -0.000006375 0.000024958 8 1 -0.000675040 -0.000802933 -0.000043551 9 1 0.002411879 0.001746961 0.000965444 10 1 0.012753477 0.045813917 0.000611926 11 1 0.021056998 0.006653512 -0.024077554 12 1 -0.000506182 0.002048266 0.000256868 13 1 0.006310111 -0.001723674 -0.007811217 14 1 0.000168992 -0.002186691 0.000043724 ------------------------------------------------------------------- Cartesian Forces: Max 0.139773637 RMS 0.031612096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092350625 RMS 0.014383199 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.77D-02 DEPred=-4.61D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1245D-01 Trust test= 1.04D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00703 0.01135 0.01511 0.01636 Eigenvalues --- 0.01804 0.02192 0.03460 0.03577 0.05506 Eigenvalues --- 0.05789 0.09886 0.10339 0.11078 0.12841 Eigenvalues --- 0.13631 0.16000 0.16000 0.16073 0.21624 Eigenvalues --- 0.21968 0.22011 0.24125 0.26063 0.29923 Eigenvalues --- 0.32107 0.32509 0.32517 0.34952 0.35063 Eigenvalues --- 0.35169 0.37946 0.43385 0.45705 0.51882 Eigenvalues --- 0.55501 RFO step: Lambda=-1.11921874D-02 EMin= 4.71526249D-03 Quartic linear search produced a step of 0.91249. Iteration 1 RMS(Cart)= 0.02737409 RMS(Int)= 0.01055502 Iteration 2 RMS(Cart)= 0.01299475 RMS(Int)= 0.00093205 Iteration 3 RMS(Cart)= 0.00003821 RMS(Int)= 0.00093165 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53522 0.00092 0.00079 -0.00030 0.00016 2.53539 R2 2.82023 -0.00055 -0.01185 0.02433 0.01268 2.83291 R3 2.05745 0.00001 -0.00007 0.00019 0.00012 2.05757 R4 2.73883 0.00005 -0.02136 0.04811 0.02622 2.76505 R5 2.05572 0.00096 0.00000 0.00504 0.00504 2.06076 R6 2.76575 -0.09235 -0.23525 -0.05257 -0.28805 2.47769 R7 2.04218 -0.00130 -0.01234 0.02229 0.00994 2.05213 R8 2.72453 0.03972 0.07559 0.00020 0.07610 2.80063 R9 1.89357 0.04229 0.04286 0.06277 0.10563 1.99920 R10 2.94286 -0.00868 -0.03048 0.02179 -0.00821 2.93466 R11 1.98167 0.03211 0.04941 0.02689 0.07629 2.05796 R12 2.15164 -0.00409 0.00031 -0.02593 -0.02562 2.12602 R13 2.09635 -0.00071 -0.00261 0.00231 -0.00030 2.09605 R14 2.10011 0.00077 0.00082 0.00236 0.00318 2.10329 A1 2.14439 -0.00238 -0.00771 -0.00403 -0.01199 2.13240 A2 2.13186 0.00083 0.00445 -0.00392 0.00065 2.13251 A3 2.00693 0.00154 0.00326 0.00795 0.01133 2.01826 A4 2.12097 0.00192 0.00874 -0.01663 -0.00886 2.11211 A5 2.12764 -0.00139 -0.00321 -0.00043 -0.00315 2.12449 A6 2.03458 -0.00052 -0.00553 0.01706 0.01201 2.04659 A7 2.12170 0.00450 0.00941 0.00893 0.01749 2.13919 A8 2.05553 0.00049 0.01359 -0.03555 -0.02154 2.03399 A9 2.10595 -0.00499 -0.02300 0.02662 0.00403 2.10999 A10 2.06997 0.01470 0.03592 0.02614 0.06203 2.13200 A11 1.91082 0.01309 0.00982 0.12188 0.13174 2.04256 A12 2.30066 -0.02775 -0.04552 -0.14690 -0.19264 2.10802 A13 2.08285 -0.01158 -0.02199 -0.02317 -0.04440 2.03846 A14 1.89554 0.00670 0.02532 -0.03283 -0.00783 1.88771 A15 1.78938 0.00866 0.03247 -0.00580 0.02620 1.81558 A16 1.94166 -0.00058 -0.01624 0.02254 0.00422 1.94588 A17 1.83720 0.00143 -0.00473 0.04294 0.03966 1.87687 A18 1.90414 -0.00402 -0.01201 -0.00109 -0.01379 1.89035 A19 2.02221 -0.00693 -0.02340 0.01112 -0.01168 2.01053 A20 1.90285 0.00254 0.00880 -0.00501 0.00429 1.90714 A21 1.89992 0.00158 0.00617 -0.00699 -0.00176 1.89815 A22 1.92506 0.00022 -0.00204 0.00077 -0.00197 1.92310 A23 1.86346 0.00393 0.01189 0.01091 0.02316 1.88662 A24 1.84132 -0.00080 0.00092 -0.01295 -0.01201 1.82931 D1 -0.00026 -0.00010 -0.00022 0.00526 0.00506 0.00480 D2 -3.14158 -0.00005 0.00004 0.00311 0.00327 -3.13831 D3 3.14050 -0.00042 -0.00102 0.00240 0.00182 -3.14087 D4 -0.00082 -0.00037 -0.00077 0.00025 0.00003 -0.00079 D5 -0.04619 0.00092 0.00458 0.00237 0.00765 -0.03854 D6 2.13716 -0.00194 -0.00876 0.00769 -0.00028 2.13688 D7 -2.14565 -0.00069 0.00018 -0.01407 -0.01317 -2.15882 D8 3.09618 0.00123 0.00534 0.00504 0.01070 3.10688 D9 -1.00365 -0.00164 -0.00801 0.01037 0.00276 -1.00089 D10 0.99672 -0.00039 0.00093 -0.01139 -0.01013 0.98659 D11 -0.00040 -0.00004 -0.00018 0.00541 0.00526 0.00485 D12 -3.14153 -0.00022 0.00025 -0.00321 -0.00213 3.13953 D13 3.14093 -0.00009 -0.00043 0.00744 0.00696 -3.13529 D14 -0.00019 -0.00027 0.00001 -0.00117 -0.00042 -0.00061 D15 0.05246 -0.00108 -0.00475 -0.02320 -0.02862 0.02385 D16 3.13817 -0.00146 -0.00312 -0.01038 -0.00989 3.12828 D17 -3.08961 -0.00089 -0.00519 -0.01435 -0.02093 -3.11054 D18 -0.00390 -0.00127 -0.00357 -0.00153 -0.00220 -0.00611 D19 -0.09907 0.00230 0.00946 0.03179 0.04148 -0.05759 D20 2.15058 -0.00215 -0.00820 0.01130 0.00309 2.15367 D21 -2.11904 0.00016 0.00249 -0.00602 -0.00327 -2.12231 D22 3.11324 0.00070 0.00393 0.00319 0.00929 3.12253 D23 -0.92030 -0.00375 -0.01372 -0.01730 -0.02910 -0.94940 D24 1.09327 -0.00144 -0.00304 -0.03461 -0.03546 1.05781 D25 0.09605 -0.00362 -0.01330 -0.02247 -0.03393 0.06213 D26 -2.07586 -0.00184 -0.00495 -0.02500 -0.02907 -2.10493 D27 2.21513 -0.00313 -0.01142 -0.01604 -0.02648 2.18865 D28 -2.13241 -0.00219 -0.01341 0.02459 0.01229 -2.12012 D29 1.97886 -0.00041 -0.00507 0.02206 0.01715 1.99601 D30 -0.01333 -0.00170 -0.01154 0.03102 0.01974 0.00640 D31 2.09065 0.00206 0.01259 -0.01090 0.00269 2.09334 D32 -0.08126 0.00384 0.02094 -0.01343 0.00754 -0.07372 D33 -2.07345 0.00255 0.01447 -0.00447 0.01013 -2.06333 Item Value Threshold Converged? Maximum Force 0.092351 0.000450 NO RMS Force 0.014383 0.000300 NO Maximum Displacement 0.171874 0.001800 NO RMS Displacement 0.032650 0.001200 NO Predicted change in Energy=-3.179065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967870 0.263981 -0.004189 2 6 0 -3.098370 0.986489 0.000830 3 6 0 -3.058325 2.449135 0.005098 4 6 0 -1.934467 3.124406 -0.001089 5 6 0 -0.612623 2.455528 -0.042848 6 6 0 -0.611869 0.903177 0.000379 7 1 0 -1.975457 -0.824804 -0.008090 8 1 0 -4.081061 0.513710 0.000500 9 1 0 -4.016195 2.960745 0.007047 10 1 0 -2.007718 4.179762 -0.009803 11 1 0 -0.069587 2.830796 -0.909024 12 1 0 -0.041348 0.545113 0.881618 13 1 0 -0.092784 2.820757 0.885644 14 1 0 -0.038825 0.533135 -0.879102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341668 0.000000 3 C 2.442146 1.463201 0.000000 4 C 2.860622 2.434207 1.311139 0.000000 5 C 2.577027 2.887720 2.446180 1.482030 0.000000 6 C 1.499110 2.487897 2.893987 2.585175 1.552953 7 H 1.088818 2.131148 3.448399 3.949429 3.552337 8 H 2.127901 1.090505 2.189037 3.379882 3.975248 9 H 3.386488 2.177184 1.085939 2.088167 3.441226 10 H 3.915988 3.374408 2.024615 1.057931 2.218189 11 H 3.318245 3.660988 3.148625 2.094834 1.089025 12 H 2.138966 3.211851 3.673655 3.319010 2.197880 13 H 3.293153 3.630562 3.115750 2.066469 1.125043 14 H 2.135213 3.215685 3.683782 3.328521 2.173513 6 7 8 9 10 6 C 0.000000 7 H 2.201218 0.000000 8 H 3.490986 2.495048 0.000000 9 H 3.977822 4.300607 2.447904 0.000000 10 H 3.561532 5.004670 4.211745 2.349524 0.000000 11 H 2.199273 4.219886 4.721022 4.053614 2.526788 12 H 1.109183 2.531606 4.134808 4.732818 4.227519 13 H 2.174915 4.199206 4.691727 4.023019 2.513104 14 H 1.113013 2.520556 4.136877 4.743208 4.234396 11 12 13 14 11 H 0.000000 12 H 2.903712 0.000000 13 H 1.794846 2.276229 0.000000 14 H 2.298062 1.760763 2.889715 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818797 -1.185132 -0.003464 2 6 0 -0.509812 -1.371869 -0.004659 3 6 0 -1.430944 -0.235037 0.004569 4 6 0 -1.016704 1.008937 0.008999 5 6 0 0.422467 1.361146 -0.024932 6 6 0 1.432768 0.182380 0.013353 7 1 0 1.521361 -2.016921 -0.010891 8 1 0 -0.948550 -2.370180 -0.013898 9 1 0 -2.491237 -0.469619 0.000933 10 1 0 -1.758867 1.762845 0.003096 11 1 0 0.593905 2.005740 -0.885794 12 1 0 2.095776 0.275131 0.897720 13 1 0 0.576272 1.969889 0.908607 14 1 0 2.111908 0.280563 -0.862961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1086134 5.0171241 2.6149712 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0183334552 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816201 0.000022 0.000186 -0.577768 Ang= 70.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.366290327829E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0019 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 0.000109066 0.002489460 0.000887602 2 6 -0.001370146 -0.003780132 -0.000098308 3 6 -0.042351456 -0.026685717 0.000519540 4 6 0.015873362 0.006096948 -0.005924994 5 6 0.008883236 -0.002838117 0.021022199 6 6 0.001390918 0.004149970 -0.006738947 7 1 0.000495694 0.000740708 -0.000036571 8 1 0.000873005 0.001328678 -0.000052130 9 1 -0.004874572 -0.000577881 0.000804390 10 1 0.010698729 0.019900165 0.000559684 11 1 0.007410120 -0.000060720 -0.006457980 12 1 -0.001116031 0.001639978 0.000614298 13 1 0.004818417 -0.002055223 -0.005570018 14 1 -0.000840343 -0.000348116 0.000471235 ------------------------------------------------------------------- Cartesian Forces: Max 0.042351456 RMS 0.009935790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051031049 RMS 0.007566712 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.31D-02 DEPred=-3.18D-02 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 8.4853D-01 1.2797D+00 Trust test= 7.28D-01 RLast= 4.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00692 0.01157 0.01415 0.01583 Eigenvalues --- 0.01791 0.02187 0.03506 0.03703 0.05466 Eigenvalues --- 0.05750 0.09837 0.10172 0.10746 0.12605 Eigenvalues --- 0.12944 0.16000 0.16009 0.16070 0.21568 Eigenvalues --- 0.21974 0.22047 0.25593 0.29606 0.31793 Eigenvalues --- 0.32508 0.32515 0.34818 0.34956 0.35065 Eigenvalues --- 0.36148 0.40417 0.44790 0.47910 0.55276 Eigenvalues --- 0.60469 RFO step: Lambda=-1.12535049D-02 EMin= 4.70295273D-03 Quartic linear search produced a step of -0.09149. Iteration 1 RMS(Cart)= 0.03828275 RMS(Int)= 0.00140919 Iteration 2 RMS(Cart)= 0.00141940 RMS(Int)= 0.00053505 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00053504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 0.00120 -0.00002 0.00143 0.00154 2.53692 R2 2.83291 0.00311 -0.00116 0.00668 0.00560 2.83851 R3 2.05757 -0.00074 -0.00001 -0.00184 -0.00185 2.05572 R4 2.76505 -0.00137 -0.00240 -0.00353 -0.00588 2.75917 R5 2.06076 -0.00136 -0.00046 -0.00227 -0.00273 2.05802 R6 2.47769 0.05103 0.02635 0.04834 0.07463 2.55233 R7 2.05213 0.00403 -0.00091 0.00871 0.00780 2.05993 R8 2.80063 0.01536 -0.00696 0.06646 0.05937 2.86000 R9 1.99920 0.01911 -0.00966 0.06593 0.05627 2.05546 R10 2.93466 -0.00507 0.00075 -0.02768 -0.02699 2.90766 R11 2.05796 0.00881 -0.00698 0.04696 0.03998 2.09794 R12 2.12602 -0.00304 0.00234 -0.01440 -0.01205 2.11397 R13 2.09605 -0.00062 0.00003 -0.00244 -0.00241 2.09364 R14 2.10329 -0.00069 -0.00029 -0.00091 -0.00120 2.10209 A1 2.13240 0.00798 0.00110 0.02191 0.02309 2.15549 A2 2.13251 -0.00348 -0.00006 -0.00939 -0.00949 2.12303 A3 2.01826 -0.00449 -0.00104 -0.01253 -0.01361 2.00465 A4 2.11211 -0.00058 0.00081 -0.00413 -0.00325 2.10886 A5 2.12449 0.00113 0.00029 0.00506 0.00532 2.12981 A6 2.04659 -0.00056 -0.00110 -0.00094 -0.00207 2.04452 A7 2.13919 -0.00797 -0.00160 -0.02315 -0.02490 2.11429 A8 2.03399 0.00110 0.00197 -0.00033 0.00168 2.03567 A9 2.10999 0.00687 -0.00037 0.02355 0.02323 2.13321 A10 2.13200 -0.00125 -0.00567 0.02297 0.01671 2.14870 A11 2.04256 0.01264 -0.01205 0.10015 0.08795 2.13052 A12 2.10802 -0.01137 0.01763 -0.12159 -0.10408 2.00394 A13 2.03846 -0.00515 0.00406 -0.02992 -0.02653 2.01192 A14 1.88771 0.00400 0.00072 0.01932 0.01915 1.90686 A15 1.81558 0.00576 -0.00240 0.07704 0.07422 1.88980 A16 1.94588 -0.00216 -0.00039 -0.04228 -0.04313 1.90275 A17 1.87687 0.00017 -0.00363 0.01494 0.01168 1.88855 A18 1.89035 -0.00211 0.00126 -0.03281 -0.03255 1.85780 A19 2.01053 0.00708 0.00107 0.01553 0.01637 2.02689 A20 1.90714 -0.00208 -0.00039 -0.00821 -0.00828 1.89885 A21 1.89815 -0.00251 0.00016 -0.00258 -0.00288 1.89527 A22 1.92310 -0.00350 0.00018 -0.02354 -0.02335 1.89974 A23 1.88662 -0.00094 -0.00212 0.01565 0.01359 1.90020 A24 1.82931 0.00148 0.00110 0.00264 0.00381 1.83312 D1 0.00480 -0.00008 -0.00046 0.00534 0.00501 0.00981 D2 -3.13831 -0.00017 -0.00030 0.00551 0.00548 -3.13283 D3 -3.14087 -0.00001 -0.00017 0.00286 0.00283 -3.13804 D4 -0.00079 -0.00010 0.00000 0.00303 0.00330 0.00251 D5 -0.03854 0.00093 -0.00070 0.01962 0.01905 -0.01949 D6 2.13688 -0.00013 0.00003 -0.00686 -0.00670 2.13018 D7 -2.15882 -0.00080 0.00121 -0.00944 -0.00805 -2.16687 D8 3.10688 0.00086 -0.00098 0.02194 0.02109 3.12797 D9 -1.00089 -0.00019 -0.00025 -0.00454 -0.00466 -1.00555 D10 0.98659 -0.00087 0.00093 -0.00711 -0.00601 0.98059 D11 0.00485 -0.00029 -0.00048 0.00432 0.00419 0.00904 D12 3.13953 -0.00005 0.00019 0.01616 0.01682 -3.12683 D13 -3.13529 -0.00021 -0.00064 0.00415 0.00374 -3.13155 D14 -0.00061 0.00003 0.00004 0.01599 0.01637 0.01576 D15 0.02385 -0.00081 0.00262 -0.04259 -0.04054 -0.01669 D16 3.12828 -0.00014 0.00091 0.00183 0.00469 3.13297 D17 -3.11054 -0.00103 0.00191 -0.05482 -0.05379 3.11886 D18 -0.00611 -0.00037 0.00020 -0.01041 -0.00856 -0.01467 D19 -0.05759 0.00214 -0.00380 0.06728 0.06341 0.00582 D20 2.15367 -0.00136 -0.00028 0.00283 0.00134 2.15500 D21 -2.12231 0.00071 0.00030 0.01068 0.01070 -2.11161 D22 3.12253 0.00094 -0.00085 0.01647 0.01735 3.13987 D23 -0.94940 -0.00256 0.00266 -0.04799 -0.04473 -0.99412 D24 1.05781 -0.00049 0.00324 -0.04014 -0.03536 1.02245 D25 0.06213 -0.00206 0.00310 -0.05450 -0.05078 0.01135 D26 -2.10493 -0.00181 0.00266 -0.03606 -0.03292 -2.13785 D27 2.18865 -0.00123 0.00242 -0.03549 -0.03249 2.15616 D28 -2.12012 -0.00143 -0.00112 -0.01877 -0.01990 -2.14002 D29 1.99601 -0.00117 -0.00157 -0.00033 -0.00204 1.99397 D30 0.00640 -0.00060 -0.00181 0.00024 -0.00161 0.00479 D31 2.09334 0.00228 -0.00025 0.03623 0.03611 2.12945 D32 -0.07372 0.00253 -0.00069 0.05467 0.05397 -0.01975 D33 -2.06333 0.00311 -0.00093 0.05524 0.05440 -2.00892 Item Value Threshold Converged? Maximum Force 0.051031 0.000450 NO RMS Force 0.007567 0.000300 NO Maximum Displacement 0.143412 0.001800 NO RMS Displacement 0.038238 0.001200 NO Predicted change in Energy=-5.929064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973765 0.279412 -0.008708 2 6 0 -3.122794 0.973616 -0.000232 3 6 0 -3.114891 2.433685 0.001255 4 6 0 -1.955255 3.125889 -0.016279 5 6 0 -0.595582 2.461199 -0.017303 6 6 0 -0.616427 0.922720 -0.004890 7 1 0 -1.964259 -0.808376 -0.013213 8 1 0 -4.094580 0.482032 0.004830 9 1 0 -4.086395 2.927613 0.022703 10 1 0 -1.931827 4.213318 -0.023397 11 1 0 -0.019142 2.808107 -0.900411 12 1 0 -0.054001 0.564289 0.879790 13 1 0 -0.033670 2.810416 0.884758 14 1 0 -0.043909 0.548010 -0.881932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342482 0.000000 3 C 2.437860 1.460091 0.000000 4 C 2.846547 2.448608 1.350633 0.000000 5 C 2.580631 2.932575 2.519528 1.513448 0.000000 6 C 1.502075 2.506888 2.919825 2.578089 1.538670 7 H 1.087838 2.125527 3.440221 3.934276 3.544490 8 H 2.130515 1.089059 2.183748 3.401049 4.020023 9 H 3.387795 2.178797 1.090066 2.140698 3.522062 10 H 3.934157 3.451754 2.137134 1.087705 2.203522 11 H 3.318130 3.715956 3.246052 2.152024 1.110183 12 H 2.134498 3.218614 3.692630 3.313533 2.167106 13 H 3.311832 3.701314 3.227449 2.145666 1.118665 14 H 2.135184 3.230799 3.710353 3.323862 2.170764 6 7 8 9 10 6 C 0.000000 7 H 2.193949 0.000000 8 H 3.505973 2.490732 0.000000 9 H 4.007621 4.296785 2.445660 0.000000 10 H 3.543819 5.021808 4.312864 2.509447 0.000000 11 H 2.171034 4.201136 4.779046 4.172405 2.530244 12 H 1.107905 2.516098 4.135046 4.751852 4.202070 13 H 2.166673 4.198711 4.763049 4.145051 2.529008 14 H 1.112379 2.506431 4.147124 4.777297 4.211389 11 12 13 14 11 H 0.000000 12 H 2.864445 0.000000 13 H 1.785229 2.246224 0.000000 14 H 2.260309 1.761825 2.870501 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198895 -1.412237 -0.005456 2 6 0 -1.320284 -0.674185 -0.000725 3 6 0 -1.256010 0.784484 0.003884 4 6 0 -0.070438 1.431410 -0.006927 5 6 0 1.262542 0.714698 -0.003189 6 6 0 1.182242 -0.821848 0.005878 7 1 0 -0.231383 -2.499569 -0.012217 8 1 0 -2.310343 -1.127874 -0.001109 9 1 0 -2.207802 1.315527 0.021970 10 1 0 -0.005001 2.517134 -0.011640 11 1 0 1.856017 1.040792 -0.882938 12 1 0 1.726319 -1.203449 0.892339 13 1 0 1.833353 1.040201 0.902148 14 1 0 1.743903 -1.216694 -0.869348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0737983 4.9227744 2.5794898 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4489876456 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931783 0.000315 -0.000019 0.363015 Ang= 42.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.321455089381E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0016 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 0.000509267 0.001659007 0.000562034 2 6 0.002200310 -0.000846718 0.000002963 3 6 0.009340239 0.007110171 0.000285099 4 6 -0.001887862 -0.009648893 0.000091610 5 6 -0.007486531 0.004761476 0.003564733 6 6 -0.000924157 -0.002805675 -0.002463880 7 1 0.000411892 -0.000390226 -0.000054646 8 1 0.000556067 0.000511321 -0.000142967 9 1 0.001742718 0.000142935 -0.000553764 10 1 -0.000025078 -0.000786998 0.000020081 11 1 -0.001261361 0.001151579 0.001080046 12 1 -0.000111278 -0.001199772 0.001465817 13 1 -0.002147129 0.000667936 -0.003945623 14 1 -0.000917096 -0.000326142 0.000088496 ------------------------------------------------------------------- Cartesian Forces: Max 0.009648893 RMS 0.003023019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013126498 RMS 0.002253674 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.48D-03 DEPred=-5.93D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.4270D+00 8.0898D-01 Trust test= 7.56D-01 RLast= 2.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00686 0.01164 0.01349 0.01582 Eigenvalues --- 0.01790 0.02190 0.03446 0.03696 0.05445 Eigenvalues --- 0.05888 0.09797 0.10106 0.10812 0.11481 Eigenvalues --- 0.12586 0.16001 0.16013 0.16069 0.21559 Eigenvalues --- 0.21986 0.22042 0.25774 0.29408 0.31872 Eigenvalues --- 0.32511 0.32526 0.34860 0.34955 0.35083 Eigenvalues --- 0.36202 0.41622 0.46087 0.50348 0.55868 Eigenvalues --- 0.67475 RFO step: Lambda=-4.23045298D-04 EMin= 4.71944139D-03 Quartic linear search produced a step of -0.16421. Iteration 1 RMS(Cart)= 0.01126738 RMS(Int)= 0.00015574 Iteration 2 RMS(Cart)= 0.00011138 RMS(Int)= 0.00010502 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53692 -0.00210 -0.00025 -0.00238 -0.00265 2.53427 R2 2.83851 -0.00378 -0.00092 -0.00766 -0.00861 2.82990 R3 2.05572 0.00039 0.00030 0.00047 0.00078 2.05649 R4 2.75917 0.00053 0.00096 0.00032 0.00129 2.76047 R5 2.05802 -0.00073 0.00045 -0.00263 -0.00218 2.05584 R6 2.55233 -0.01313 -0.01226 -0.00760 -0.01984 2.53249 R7 2.05993 -0.00150 -0.00128 -0.00120 -0.00248 2.05745 R8 2.86000 -0.01004 -0.00975 -0.00781 -0.01754 2.84246 R9 2.05546 -0.00079 -0.00924 0.01032 0.00108 2.05654 R10 2.90766 0.00284 0.00443 0.00383 0.00825 2.91592 R11 2.09794 -0.00115 -0.00657 0.00507 -0.00149 2.09645 R12 2.11397 -0.00405 0.00198 -0.01447 -0.01249 2.10148 R13 2.09364 0.00150 0.00040 0.00346 0.00386 2.09750 R14 2.10209 -0.00043 0.00020 -0.00157 -0.00138 2.10071 A1 2.15549 -0.00199 -0.00379 0.00133 -0.00248 2.15301 A2 2.12303 0.00142 0.00156 0.00227 0.00382 2.12684 A3 2.00465 0.00058 0.00224 -0.00355 -0.00133 2.00332 A4 2.10886 0.00039 0.00053 0.00203 0.00258 2.11144 A5 2.12981 0.00002 -0.00087 0.00122 0.00033 2.13014 A6 2.04452 -0.00041 0.00034 -0.00326 -0.00294 2.04158 A7 2.11429 0.00081 0.00409 -0.00482 -0.00076 2.11353 A8 2.03567 0.00055 -0.00028 0.00357 0.00315 2.03882 A9 2.13321 -0.00135 -0.00381 0.00138 -0.00257 2.13064 A10 2.14870 0.00143 -0.00274 0.00475 0.00212 2.15083 A11 2.13052 -0.00072 -0.01444 0.01720 0.00275 2.13327 A12 2.00394 -0.00071 0.01709 -0.02194 -0.00485 1.99909 A13 2.01192 0.00151 0.00436 0.00004 0.00450 2.01642 A14 1.90686 -0.00163 -0.00314 -0.00939 -0.01240 1.89446 A15 1.88980 -0.00140 -0.01219 0.00801 -0.00419 1.88561 A16 1.90275 0.00066 0.00708 -0.00207 0.00514 1.90789 A17 1.88855 0.00116 -0.00192 0.01490 0.01288 1.90143 A18 1.85780 -0.00043 0.00535 -0.01230 -0.00689 1.85091 A19 2.02689 -0.00214 -0.00269 -0.00312 -0.00579 2.02110 A20 1.89885 -0.00008 0.00136 -0.00822 -0.00691 1.89194 A21 1.89527 0.00010 0.00047 -0.00437 -0.00379 1.89148 A22 1.89974 0.00124 0.00383 0.00201 0.00582 1.90556 A23 1.90020 0.00117 -0.00223 0.00846 0.00619 1.90639 A24 1.83312 -0.00010 -0.00063 0.00622 0.00553 1.83865 D1 0.00981 -0.00004 -0.00082 -0.00567 -0.00654 0.00327 D2 -3.13283 -0.00024 -0.00090 -0.01262 -0.01360 3.13675 D3 -3.13804 0.00018 -0.00046 0.00536 0.00487 -3.13317 D4 0.00251 -0.00003 -0.00054 -0.00159 -0.00219 0.00031 D5 -0.01949 0.00025 -0.00313 0.01445 0.01127 -0.00821 D6 2.13018 0.00027 0.00110 0.00821 0.00928 2.13946 D7 -2.16687 0.00016 0.00132 0.00899 0.01026 -2.15661 D8 3.12797 0.00005 -0.00346 0.00408 0.00058 3.12856 D9 -1.00555 0.00006 0.00077 -0.00216 -0.00141 -1.00696 D10 0.98059 -0.00005 0.00099 -0.00137 -0.00043 0.98016 D11 0.00904 -0.00008 -0.00069 -0.00275 -0.00350 0.00554 D12 -3.12683 -0.00034 -0.00276 -0.02717 -0.03006 3.12629 D13 -3.13155 0.00011 -0.00061 0.00387 0.00321 -3.12834 D14 0.01576 -0.00014 -0.00269 -0.02054 -0.02334 -0.00759 D15 -0.01669 0.00002 0.00666 0.00129 0.00805 -0.00864 D16 3.13297 -0.00012 -0.00077 0.00000 -0.00114 3.13183 D17 3.11886 0.00029 0.00883 0.02709 0.03604 -3.12829 D18 -0.01467 0.00016 0.00141 0.02580 0.02685 0.01218 D19 0.00582 0.00015 -0.01041 0.00771 -0.00270 0.00312 D20 2.15500 0.00082 -0.00022 -0.00243 -0.00249 2.15252 D21 -2.11161 -0.00131 -0.00176 -0.01765 -0.01931 -2.13092 D22 3.13987 0.00027 -0.00285 0.00907 0.00588 -3.13743 D23 -0.99412 0.00095 0.00734 -0.00107 0.00609 -0.98803 D24 1.02245 -0.00119 0.00581 -0.01629 -0.01073 1.01172 D25 0.01135 -0.00023 0.00834 -0.01457 -0.00638 0.00496 D26 -2.13785 0.00044 0.00541 -0.00299 0.00233 -2.13553 D27 2.15616 -0.00071 0.00533 -0.01583 -0.01065 2.14551 D28 -2.14002 0.00031 0.00327 -0.00057 0.00269 -2.13733 D29 1.99397 0.00098 0.00034 0.01101 0.01140 2.00536 D30 0.00479 -0.00017 0.00026 -0.00183 -0.00158 0.00322 D31 2.12945 -0.00016 -0.00593 0.00705 0.00109 2.13054 D32 -0.01975 0.00052 -0.00886 0.01863 0.00980 -0.00995 D33 -2.00892 -0.00063 -0.00893 0.00579 -0.00318 -2.01210 Item Value Threshold Converged? Maximum Force 0.013126 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.047773 0.001800 NO RMS Displacement 0.011293 0.001200 NO Predicted change in Energy=-3.848001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970174 0.277633 -0.001940 2 6 0 -3.115732 0.974870 0.005473 3 6 0 -3.106819 2.435619 0.006061 4 6 0 -1.955136 3.120760 -0.007135 5 6 0 -0.603422 2.460944 -0.012444 6 6 0 -0.616472 0.917975 -0.005964 7 1 0 -1.960083 -0.810537 -0.010269 8 1 0 -4.088278 0.487337 0.003811 9 1 0 -4.075435 2.932704 -0.002577 10 1 0 -1.927097 4.208639 -0.015937 11 1 0 -0.039301 2.819395 -0.897902 12 1 0 -0.053259 0.552233 0.877783 13 1 0 -0.041020 2.820961 0.876802 14 1 0 -0.054269 0.543397 -0.888791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341080 0.000000 3 C 2.439042 1.460775 0.000000 4 C 2.843171 2.439668 1.340136 0.000000 5 C 2.575843 2.918979 2.503593 1.504166 0.000000 6 C 1.497519 2.499933 2.916370 2.577651 1.543038 7 H 1.088249 2.126841 3.442789 3.931301 3.541627 8 H 2.128467 1.087905 2.181528 3.389001 4.004948 9 H 3.388440 2.180414 1.088754 2.128627 3.503931 10 H 3.931267 3.445369 2.129748 1.088276 2.192389 11 H 3.315354 3.699025 3.220885 2.134177 1.109394 12 H 2.126942 3.212209 3.692055 3.316254 2.176777 13 H 3.310942 3.690680 3.210265 2.129569 1.112055 14 H 2.127870 3.218452 3.701259 3.321658 2.178655 6 7 8 9 10 6 C 0.000000 7 H 2.189306 0.000000 8 H 3.498425 2.492768 0.000000 9 H 4.002945 4.299608 2.445408 0.000000 10 H 3.542077 5.019287 4.303391 2.498708 0.000000 11 H 2.178091 4.201631 4.758759 4.135798 2.504324 12 H 1.109948 2.506343 4.129094 4.756004 4.204677 13 H 2.175265 4.202079 4.752705 4.130654 2.505977 14 H 1.111650 2.497412 4.131962 4.760666 4.207536 11 12 13 14 11 H 0.000000 12 H 2.879804 0.000000 13 H 1.774705 2.268760 0.000000 14 H 2.276065 1.766596 2.881803 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118413 -1.421810 -0.001565 2 6 0 -1.275352 -0.743591 0.001572 3 6 0 -1.290567 0.717102 0.004695 4 6 0 -0.150307 1.421183 -0.001840 5 6 0 1.212130 0.783779 -0.001828 6 6 0 1.224533 -0.759204 0.001959 7 1 0 -0.090312 -2.509648 -0.011702 8 1 0 -2.239695 -1.247108 -0.005559 9 1 0 -2.267209 1.198145 -0.007716 10 1 0 -0.140197 2.509390 -0.008653 11 1 0 1.774445 1.153072 -0.883972 12 1 0 1.789514 -1.117174 0.887757 13 1 0 1.764287 1.151444 0.890703 14 1 0 1.797024 -1.122875 -0.878815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0708654 4.9685295 2.5909116 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6219595182 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.000096 -0.000318 -0.027585 Ang= -3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317577150961E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0016 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 -0.000805068 -0.000147878 -0.000287641 2 6 -0.000184021 -0.000788224 -0.000037796 3 6 -0.001388026 0.000788713 -0.001338873 4 6 0.003698005 -0.000924353 -0.000246140 5 6 -0.002774633 0.000642051 0.001671810 6 6 0.001312418 0.000234743 -0.000736701 7 1 -0.000066458 -0.000375768 0.000201110 8 1 -0.000080300 0.000095705 0.000234559 9 1 0.000253708 -0.000068519 0.000698205 10 1 -0.000352002 0.000018601 0.000087904 11 1 0.000083248 0.000102343 0.000064987 12 1 0.000284726 0.000034830 0.000483369 13 1 0.000140880 -0.000002750 -0.000916782 14 1 -0.000122475 0.000390508 0.000121987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698005 RMS 0.000924435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002433551 RMS 0.000423357 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.88D-04 DEPred=-3.85D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 1.4270D+00 2.4873D-01 Trust test= 1.01D+00 RLast= 8.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00754 0.01150 0.01359 0.01595 Eigenvalues --- 0.01789 0.02204 0.03481 0.03610 0.05338 Eigenvalues --- 0.05824 0.10044 0.10120 0.10859 0.11916 Eigenvalues --- 0.12616 0.15983 0.16020 0.16040 0.21546 Eigenvalues --- 0.21832 0.22000 0.25964 0.28763 0.32334 Eigenvalues --- 0.32512 0.32700 0.34716 0.34945 0.35090 Eigenvalues --- 0.36191 0.41090 0.43269 0.47977 0.55510 Eigenvalues --- 0.70028 RFO step: Lambda=-1.23767664D-04 EMin= 4.69499277D-03 Quartic linear search produced a step of -0.00695. Iteration 1 RMS(Cart)= 0.00720917 RMS(Int)= 0.00016770 Iteration 2 RMS(Cart)= 0.00012472 RMS(Int)= 0.00009994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53427 0.00029 0.00002 0.00027 0.00029 2.53456 R2 2.82990 0.00128 0.00006 0.00241 0.00241 2.83231 R3 2.05649 0.00037 -0.00001 0.00119 0.00118 2.05767 R4 2.76047 0.00073 -0.00001 0.00192 0.00196 2.76242 R5 2.05584 0.00003 0.00002 -0.00031 -0.00030 2.05554 R6 2.53249 0.00093 0.00014 -0.00139 -0.00120 2.53129 R7 2.05745 -0.00026 0.00002 -0.00140 -0.00138 2.05606 R8 2.84246 -0.00243 0.00012 -0.00849 -0.00836 2.83410 R9 2.05654 0.00001 -0.00001 -0.00038 -0.00039 2.05615 R10 2.91592 -0.00018 -0.00006 0.00029 0.00018 2.91610 R11 2.09645 0.00002 0.00001 -0.00041 -0.00040 2.09605 R12 2.10148 -0.00066 0.00009 -0.00407 -0.00398 2.09750 R13 2.09750 0.00052 -0.00003 0.00220 0.00217 2.09967 R14 2.10071 -0.00029 0.00001 -0.00112 -0.00111 2.09961 A1 2.15301 -0.00021 0.00002 -0.00060 -0.00059 2.15241 A2 2.12684 0.00003 -0.00003 0.00035 0.00030 2.12715 A3 2.00332 0.00018 0.00001 0.00030 0.00029 2.00361 A4 2.11144 -0.00029 -0.00002 0.00009 0.00017 2.11161 A5 2.13014 0.00027 0.00000 0.00109 0.00103 2.13117 A6 2.04158 0.00002 0.00002 -0.00114 -0.00118 2.04040 A7 2.11353 -0.00027 0.00001 -0.00118 -0.00146 2.11207 A8 2.03882 0.00019 -0.00002 0.00239 0.00184 2.04066 A9 2.13064 0.00009 0.00002 -0.00019 -0.00070 2.12994 A10 2.15083 0.00045 -0.00001 0.00131 0.00141 2.15224 A11 2.13327 -0.00059 -0.00002 -0.00330 -0.00338 2.12989 A12 1.99909 0.00014 0.00003 0.00200 0.00197 2.00106 A13 2.01642 0.00050 -0.00003 0.00296 0.00292 2.01934 A14 1.89446 -0.00026 0.00009 -0.00451 -0.00443 1.89003 A15 1.88561 0.00004 0.00003 0.00375 0.00375 1.88936 A16 1.90789 -0.00012 -0.00004 -0.00140 -0.00144 1.90645 A17 1.90143 -0.00003 -0.00009 0.00397 0.00386 1.90530 A18 1.85091 -0.00018 0.00005 -0.00548 -0.00543 1.84548 A19 2.02110 -0.00018 0.00004 -0.00246 -0.00248 2.01862 A20 1.89194 0.00019 0.00005 -0.00048 -0.00043 1.89151 A21 1.89148 0.00020 0.00003 0.00184 0.00189 1.89337 A22 1.90556 -0.00017 -0.00004 -0.00134 -0.00136 1.90420 A23 1.90639 -0.00011 -0.00004 0.00015 0.00013 1.90651 A24 1.83865 0.00009 -0.00004 0.00281 0.00276 1.84141 D1 0.00327 0.00011 0.00005 0.00685 0.00690 0.01017 D2 3.13675 0.00022 0.00009 0.01327 0.01338 -3.13305 D3 -3.13317 -0.00002 -0.00003 -0.00323 -0.00328 -3.13645 D4 0.00031 0.00009 0.00002 0.00319 0.00321 0.00352 D5 -0.00821 0.00005 -0.00008 0.00697 0.00688 -0.00134 D6 2.13946 -0.00014 -0.00006 0.00307 0.00299 2.14245 D7 -2.15661 0.00016 -0.00007 0.00705 0.00698 -2.14963 D8 3.12856 0.00018 0.00000 0.01640 0.01640 -3.13823 D9 -1.00696 -0.00002 0.00001 0.01251 0.01251 -0.99444 D10 0.98016 0.00029 0.00000 0.01649 0.01650 0.99666 D11 0.00554 -0.00017 0.00002 -0.01661 -0.01658 -0.01104 D12 3.12629 0.00029 0.00021 0.03784 0.03808 -3.11881 D13 -3.12834 -0.00028 -0.00002 -0.02272 -0.02275 3.13209 D14 -0.00759 0.00018 0.00016 0.03172 0.03191 0.02433 D15 -0.00864 0.00005 -0.00006 0.01132 0.01126 0.00262 D16 3.13183 0.00017 0.00001 0.01343 0.01343 -3.13793 D17 -3.12829 -0.00044 -0.00025 -0.04606 -0.04626 3.10863 D18 0.01218 -0.00032 -0.00019 -0.04394 -0.04410 -0.03191 D19 0.00312 0.00012 0.00002 0.00270 0.00273 0.00585 D20 2.15252 0.00011 0.00002 -0.00061 -0.00059 2.15193 D21 -2.13092 -0.00021 0.00013 -0.00740 -0.00728 -2.13820 D22 -3.13743 0.00000 -0.00004 0.00073 0.00071 -3.13672 D23 -0.98803 0.00000 -0.00004 -0.00257 -0.00261 -0.99064 D24 1.01172 -0.00033 0.00007 -0.00937 -0.00930 1.00242 D25 0.00496 -0.00016 0.00004 -0.01141 -0.01138 -0.00641 D26 -2.13553 -0.00015 -0.00002 -0.00792 -0.00795 -2.14348 D27 2.14551 -0.00011 0.00007 -0.01062 -0.01056 2.13494 D28 -2.13733 -0.00008 -0.00002 -0.00646 -0.00648 -2.14381 D29 2.00536 -0.00007 -0.00008 -0.00298 -0.00306 2.00231 D30 0.00322 -0.00003 0.00001 -0.00568 -0.00567 -0.00246 D31 2.13054 0.00022 -0.00001 -0.00135 -0.00135 2.12919 D32 -0.00995 0.00023 -0.00007 0.00214 0.00208 -0.00787 D33 -2.01210 0.00027 0.00002 -0.00056 -0.00054 -2.01264 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.034408 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-6.254531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970412 0.276321 -0.005050 2 6 0 -3.115646 0.974409 -0.000956 3 6 0 -3.106066 2.436148 -0.012146 4 6 0 -1.953550 3.118767 -0.014119 5 6 0 -0.606147 2.460210 -0.008529 6 6 0 -0.615505 0.917107 -0.008309 7 1 0 -1.960667 -0.812504 -0.001612 8 1 0 -4.088823 0.488595 0.009229 9 1 0 -4.072466 2.935321 0.014093 10 1 0 -1.927041 4.206502 -0.019011 11 1 0 -0.038201 2.821993 -0.889913 12 1 0 -0.052378 0.550189 0.876450 13 1 0 -0.046377 2.821343 0.879294 14 1 0 -0.053219 0.547528 -0.892451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341232 0.000000 3 C 2.440207 1.461812 0.000000 4 C 2.842511 2.439039 1.339503 0.000000 5 C 2.574996 2.916375 2.500037 1.499741 0.000000 6 C 1.498796 2.500808 2.917258 2.576375 1.543132 7 H 1.088874 2.127683 3.444675 3.931298 3.541953 8 H 2.129068 1.087747 2.181566 3.387882 4.002076 9 H 3.389584 2.181950 1.088022 2.127030 3.498801 10 H 3.930445 3.443767 2.127041 1.088069 2.189613 11 H 3.316152 3.697901 3.214210 2.126888 1.109183 12 H 2.128591 3.214563 3.697493 3.317403 2.176701 13 H 3.310756 3.688687 3.210099 2.126959 1.109949 14 H 2.129944 3.217988 3.696173 3.315720 2.178395 6 7 8 9 10 6 C 0.000000 7 H 2.191132 0.000000 8 H 3.499695 2.494399 0.000000 9 H 4.003032 4.301876 2.446785 0.000000 10 H 3.541237 5.019149 4.300806 2.493962 0.000000 11 H 2.176947 4.206486 4.760330 4.135863 2.498610 12 H 1.111098 2.503896 4.129014 4.753275 4.205334 13 H 2.176662 4.200636 4.747641 4.119582 2.502501 14 H 1.111063 2.506320 4.135529 4.762113 4.202642 11 12 13 14 11 H 0.000000 12 H 2.877730 0.000000 13 H 1.769225 2.271163 0.000000 14 H 2.274516 1.768903 2.882596 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112083 -1.423112 -0.002101 2 6 0 -1.271834 -0.749415 0.001735 3 6 0 -1.293157 0.712225 -0.005306 4 6 0 -0.155338 1.419069 -0.003104 5 6 0 1.205682 0.789142 0.003250 6 6 0 1.228969 -0.753808 -0.000909 7 1 0 -0.079314 -2.511493 -0.001721 8 1 0 -2.234534 -1.255730 0.008651 9 1 0 -2.269949 1.190771 0.020461 10 1 0 -0.151835 2.507131 -0.004870 11 1 0 1.767510 1.165380 -0.876000 12 1 0 1.798061 -1.111270 0.883904 13 1 0 1.756010 1.159486 0.893178 14 1 0 1.800615 -1.108877 -0.884995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0710859 4.9737618 2.5922541 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6445478156 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000175 -0.000049 -0.002282 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317633572548E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0016 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 -0.000334967 -0.000027896 0.000323582 2 6 -0.000057924 -0.000288662 -0.000748930 3 6 -0.001884631 -0.000628257 0.002767215 4 6 0.001816363 0.000475506 -0.000325004 5 6 -0.000572698 -0.000263773 -0.000263115 6 6 0.000494379 0.000053715 -0.000098602 7 1 -0.000037483 0.000036020 0.000023822 8 1 -0.000068448 -0.000002375 -0.000139761 9 1 -0.000168658 -0.000125824 -0.001340413 10 1 -0.000199667 0.000424142 0.000061912 11 1 0.000706676 0.000010749 -0.000475734 12 1 0.000004890 0.000073248 -0.000114336 13 1 0.000407404 0.000037268 0.000226935 14 1 -0.000105237 0.000226140 0.000102429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767215 RMS 0.000689236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173041 RMS 0.000361533 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= 5.64D-06 DEPred=-6.25D-05 R=-9.02D-02 Trust test=-9.02D-02 RLast= 9.74D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00471 0.01049 0.01212 0.01517 0.01725 Eigenvalues --- 0.01961 0.02525 0.03442 0.03573 0.05050 Eigenvalues --- 0.05756 0.10006 0.10136 0.10935 0.11942 Eigenvalues --- 0.12631 0.15899 0.16024 0.16062 0.20892 Eigenvalues --- 0.21782 0.22007 0.25914 0.27675 0.31873 Eigenvalues --- 0.32535 0.33053 0.34434 0.34950 0.35118 Eigenvalues --- 0.36267 0.40067 0.41947 0.47911 0.55492 Eigenvalues --- 0.67488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.29273107D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47821 0.52179 Iteration 1 RMS(Cart)= 0.00507847 RMS(Int)= 0.00007480 Iteration 2 RMS(Cart)= 0.00006360 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53456 0.00002 -0.00015 0.00031 0.00016 2.53472 R2 2.83231 0.00056 -0.00126 0.00286 0.00160 2.83392 R3 2.05767 -0.00004 -0.00062 0.00086 0.00024 2.05792 R4 2.76242 0.00008 -0.00102 0.00154 0.00052 2.76294 R5 2.05554 0.00006 0.00016 -0.00008 0.00008 2.05562 R6 2.53129 0.00217 0.00063 0.00145 0.00207 2.53336 R7 2.05606 0.00006 0.00072 -0.00101 -0.00029 2.05578 R8 2.83410 0.00039 0.00436 -0.00539 -0.00102 2.83308 R9 2.05615 0.00042 0.00020 0.00026 0.00047 2.05662 R10 2.91610 -0.00015 -0.00009 -0.00045 -0.00054 2.91555 R11 2.09605 0.00074 0.00021 0.00077 0.00098 2.09703 R12 2.09750 0.00040 0.00208 -0.00218 -0.00010 2.09740 R13 2.09967 -0.00011 -0.00113 0.00143 0.00030 2.09997 R14 2.09961 -0.00021 0.00058 -0.00112 -0.00054 2.09906 A1 2.15241 0.00029 0.00031 0.00001 0.00033 2.15274 A2 2.12715 -0.00018 -0.00016 -0.00020 -0.00035 2.12680 A3 2.00361 -0.00011 -0.00015 0.00018 0.00003 2.00365 A4 2.11161 -0.00010 -0.00009 -0.00015 -0.00024 2.11137 A5 2.13117 0.00008 -0.00054 0.00096 0.00043 2.13159 A6 2.04040 0.00002 0.00061 -0.00080 -0.00018 2.04022 A7 2.11207 -0.00026 0.00076 -0.00138 -0.00061 2.11146 A8 2.04066 -0.00005 -0.00096 0.00135 0.00041 2.04107 A9 2.12994 0.00033 0.00037 0.00033 0.00071 2.13065 A10 2.15224 0.00000 -0.00074 0.00129 0.00055 2.15278 A11 2.12989 -0.00021 0.00176 -0.00320 -0.00143 2.12846 A12 2.00106 0.00022 -0.00103 0.00191 0.00088 2.00194 A13 2.01934 -0.00020 -0.00152 0.00174 0.00022 2.01957 A14 1.89003 0.00038 0.00231 -0.00116 0.00115 1.89118 A15 1.88936 0.00015 -0.00196 0.00376 0.00181 1.89118 A16 1.90645 -0.00020 0.00075 -0.00211 -0.00136 1.90509 A17 1.90530 -0.00003 -0.00202 0.00215 0.00014 1.90543 A18 1.84548 -0.00010 0.00283 -0.00501 -0.00218 1.84330 A19 2.01862 0.00027 0.00129 -0.00149 -0.00019 2.01843 A20 1.89151 0.00000 0.00022 0.00089 0.00111 1.89263 A21 1.89337 -0.00004 -0.00099 0.00098 -0.00001 1.89336 A22 1.90420 -0.00009 0.00071 -0.00064 0.00007 1.90428 A23 1.90651 -0.00022 -0.00007 -0.00149 -0.00156 1.90496 A24 1.84141 0.00006 -0.00144 0.00212 0.00068 1.84209 D1 0.01017 -0.00027 -0.00360 -0.00456 -0.00816 0.00201 D2 -3.13305 -0.00027 -0.00698 0.00069 -0.00631 -3.13936 D3 -3.13645 -0.00011 0.00171 -0.00546 -0.00375 -3.14020 D4 0.00352 -0.00011 -0.00167 -0.00022 -0.00190 0.00162 D5 -0.00134 0.00003 -0.00359 0.00427 0.00069 -0.00065 D6 2.14245 0.00010 -0.00156 0.00308 0.00153 2.14398 D7 -2.14963 0.00015 -0.00364 0.00653 0.00289 -2.14675 D8 -3.13823 -0.00013 -0.00856 0.00512 -0.00343 3.14152 D9 -0.99444 -0.00006 -0.00653 0.00393 -0.00260 -0.99704 D10 0.99666 0.00000 -0.00861 0.00737 -0.00124 0.99542 D11 -0.01104 0.00038 0.00865 0.00318 0.01183 0.00079 D12 -3.11881 -0.00053 -0.01987 -0.00659 -0.02648 3.13790 D13 3.13209 0.00038 0.01187 -0.00180 0.01007 -3.14102 D14 0.02433 -0.00052 -0.01665 -0.01157 -0.02824 -0.00391 D15 0.00262 -0.00022 -0.00588 -0.00172 -0.00760 -0.00498 D16 -3.13793 -0.00033 -0.00701 -0.00078 -0.00778 3.13748 D17 3.10863 0.00073 0.02414 0.00857 0.03269 3.14133 D18 -0.03191 0.00061 0.02301 0.00952 0.03251 0.00060 D19 0.00585 -0.00003 -0.00142 0.00159 0.00016 0.00601 D20 2.15193 -0.00013 0.00031 -0.00087 -0.00056 2.15137 D21 -2.13820 0.00002 0.00380 -0.00541 -0.00160 -2.13980 D22 -3.13672 0.00008 -0.00037 0.00070 0.00033 -3.13639 D23 -0.99064 -0.00002 0.00136 -0.00175 -0.00040 -0.99104 D24 1.00242 0.00013 0.00485 -0.00629 -0.00144 1.00098 D25 -0.00641 0.00013 0.00594 -0.00260 0.00334 -0.00307 D26 -2.14348 0.00000 0.00415 -0.00220 0.00195 -2.14153 D27 2.13494 0.00009 0.00551 -0.00357 0.00195 2.13690 D28 -2.14381 -0.00008 0.00338 -0.00065 0.00274 -2.14107 D29 2.00231 -0.00020 0.00160 -0.00025 0.00135 2.00366 D30 -0.00246 -0.00011 0.00296 -0.00161 0.00135 -0.00111 D31 2.12919 0.00016 0.00070 0.00531 0.00601 2.13520 D32 -0.00787 0.00004 -0.00108 0.00571 0.00462 -0.00325 D33 -2.01264 0.00013 0.00028 0.00434 0.00462 -2.00802 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.029374 0.001800 NO RMS Displacement 0.005074 0.001200 NO Predicted change in Energy=-5.044445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970905 0.276217 -0.002798 2 6 0 -3.116427 0.973992 0.001166 3 6 0 -3.106891 2.436045 -0.001363 4 6 0 -1.953047 3.118538 -0.008614 5 6 0 -0.606148 2.460161 -0.008371 6 6 0 -0.615226 0.917343 -0.007467 7 1 0 -1.961217 -0.812742 -0.002283 8 1 0 -4.089725 0.488254 0.006577 9 1 0 -4.073434 2.935302 -0.001451 10 1 0 -1.927468 4.206537 -0.014393 11 1 0 -0.040896 2.820417 -0.892757 12 1 0 -0.050006 0.550780 0.876300 13 1 0 -0.040438 2.821876 0.875372 14 1 0 -0.054670 0.549209 -0.892947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341315 0.000000 3 C 2.440353 1.462086 0.000000 4 C 2.842383 2.439800 1.340599 0.000000 5 C 2.575306 2.917240 2.500869 1.499199 0.000000 6 C 1.499643 2.501857 2.918028 2.575854 1.542844 7 H 1.089002 2.127661 3.444878 3.931294 3.542336 8 H 2.129424 1.087787 2.181723 3.388808 4.002993 9 H 3.389891 2.182340 1.087871 2.128301 3.499697 10 H 3.930577 3.444301 2.127405 1.088315 2.189921 11 H 3.315104 3.696928 3.216000 2.127653 1.109700 12 H 2.130271 3.216816 3.697170 3.316327 2.176620 13 H 3.313347 3.693321 3.212579 2.127796 1.109895 14 H 2.130457 3.217800 3.697449 3.314715 2.176773 6 7 8 9 10 6 C 0.000000 7 H 2.192011 0.000000 8 H 3.500923 2.494638 0.000000 9 H 4.003922 4.302244 2.447116 0.000000 10 H 3.541302 5.019407 4.301328 2.494268 0.000000 11 H 2.176071 4.204810 4.758236 4.131463 2.500402 12 H 1.111254 2.506756 4.132755 4.758610 4.205087 13 H 2.176472 4.203584 4.753665 4.128770 2.503967 14 H 1.110776 2.506614 4.134554 4.758011 4.201819 11 12 13 14 11 H 0.000000 12 H 2.877655 0.000000 13 H 1.768130 2.271117 0.000000 14 H 2.271250 1.769254 2.879613 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125633 -1.422044 -0.001064 2 6 0 -1.279365 -0.737921 0.000772 3 6 0 -1.287181 0.724144 0.000967 4 6 0 -0.141506 1.420295 -0.001585 5 6 0 1.213109 0.777949 0.001460 6 6 0 1.222347 -0.764866 -0.000508 7 1 0 -0.103017 -2.510810 -0.002527 8 1 0 -2.246840 -1.235185 0.002385 9 1 0 -2.259579 1.211896 -0.001082 10 1 0 -0.128829 2.508530 -0.005282 11 1 0 1.776659 1.146549 -0.880571 12 1 0 1.789261 -1.126356 0.884263 13 1 0 1.771867 1.144692 0.887551 14 1 0 1.789852 -1.124658 -0.884990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0716475 4.9699837 2.5913103 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6306644461 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000066 -0.000121 0.004646 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317149983356E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0016 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 0.000018686 0.000108180 0.000038946 2 6 0.000136495 -0.000013331 0.000163939 3 6 -0.000635392 -0.000299841 -0.000329491 4 6 0.000416148 0.000091979 0.000135037 5 6 -0.000218754 -0.000178654 -0.000053135 6 6 -0.000035964 -0.000208791 0.000182266 7 1 0.000016707 0.000133181 0.000001109 8 1 -0.000010307 -0.000007178 -0.000047895 9 1 -0.000078316 -0.000105030 0.000085791 10 1 -0.000145568 0.000280751 0.000047855 11 1 0.000420682 0.000089263 -0.000389055 12 1 -0.000145335 0.000049228 -0.000211168 13 1 0.000333260 0.000051214 0.000330591 14 1 -0.000072343 0.000009029 0.000045209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635392 RMS 0.000207255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735805 RMS 0.000161892 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -4.84D-05 DEPred=-5.04D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 7.1352D-01 1.9635D-01 Trust test= 9.59D-01 RLast= 6.54D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00462 0.01025 0.01211 0.01604 0.01706 Eigenvalues --- 0.02093 0.02706 0.03455 0.03559 0.04964 Eigenvalues --- 0.05718 0.10129 0.10174 0.10968 0.11689 Eigenvalues --- 0.12638 0.15922 0.16043 0.16127 0.20686 Eigenvalues --- 0.21963 0.22009 0.26081 0.29193 0.32086 Eigenvalues --- 0.32582 0.33856 0.34545 0.34988 0.35207 Eigenvalues --- 0.36714 0.40272 0.44446 0.48598 0.55546 Eigenvalues --- 0.67813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.98724805D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85846 0.06219 0.07935 Iteration 1 RMS(Cart)= 0.00166260 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 -0.00018 -0.00004 -0.00029 -0.00033 2.53439 R2 2.83392 -0.00017 -0.00042 -0.00006 -0.00047 2.83344 R3 2.05792 -0.00013 -0.00013 -0.00016 -0.00029 2.05763 R4 2.76294 -0.00014 -0.00023 -0.00001 -0.00024 2.76270 R5 2.05562 0.00001 0.00001 0.00002 0.00003 2.05565 R6 2.53336 0.00074 -0.00020 0.00143 0.00123 2.53460 R7 2.05578 0.00002 0.00015 -0.00018 -0.00003 2.05575 R8 2.83308 0.00044 0.00081 -0.00030 0.00051 2.83358 R9 2.05662 0.00028 -0.00003 0.00051 0.00048 2.05710 R10 2.91555 0.00007 0.00006 0.00032 0.00038 2.91594 R11 2.09703 0.00055 -0.00011 0.00123 0.00113 2.09816 R12 2.09740 0.00045 0.00033 0.00080 0.00113 2.09853 R13 2.09997 -0.00026 -0.00021 -0.00038 -0.00060 2.09937 R14 2.09906 -0.00008 0.00016 -0.00041 -0.00025 2.09882 A1 2.15274 0.00018 0.00000 0.00035 0.00035 2.15309 A2 2.12680 -0.00007 0.00003 -0.00011 -0.00008 2.12671 A3 2.00365 -0.00011 -0.00003 -0.00024 -0.00027 2.00338 A4 2.11137 0.00003 0.00002 -0.00004 -0.00002 2.11135 A5 2.13159 -0.00001 -0.00014 0.00015 0.00001 2.13161 A6 2.04022 -0.00001 0.00012 -0.00011 0.00001 2.04023 A7 2.11146 -0.00008 0.00020 -0.00041 -0.00020 2.11126 A8 2.04107 -0.00009 -0.00020 -0.00032 -0.00051 2.04056 A9 2.13065 0.00017 -0.00004 0.00074 0.00072 2.13137 A10 2.15278 -0.00005 -0.00019 0.00033 0.00013 2.15291 A11 2.12846 -0.00013 0.00047 -0.00140 -0.00092 2.12754 A12 2.00194 0.00018 -0.00028 0.00107 0.00079 2.00273 A13 2.01957 -0.00023 -0.00026 -0.00033 -0.00060 2.01897 A14 1.89118 0.00018 0.00019 0.00120 0.00139 1.89257 A15 1.89118 0.00017 -0.00055 0.00138 0.00083 1.89200 A16 1.90509 0.00000 0.00031 -0.00039 -0.00008 1.90501 A17 1.90543 -0.00005 -0.00033 -0.00047 -0.00080 1.90464 A18 1.84330 -0.00005 0.00074 -0.00149 -0.00075 1.84255 A19 2.01843 0.00016 0.00022 0.00011 0.00034 2.01877 A20 1.89263 -0.00008 -0.00012 -0.00029 -0.00041 1.89222 A21 1.89336 -0.00007 -0.00015 -0.00014 -0.00029 1.89307 A22 1.90428 -0.00002 0.00010 -0.00001 0.00009 1.90437 A23 1.90496 -0.00002 0.00021 -0.00004 0.00017 1.90513 A24 1.84209 0.00002 -0.00032 0.00040 0.00008 1.84217 D1 0.00201 0.00001 0.00061 -0.00073 -0.00012 0.00189 D2 -3.13936 -0.00003 -0.00017 -0.00201 -0.00218 -3.14154 D3 -3.14020 0.00002 0.00079 0.00064 0.00143 -3.13876 D4 0.00162 -0.00001 0.00001 -0.00064 -0.00062 0.00100 D5 -0.00065 0.00002 -0.00064 0.00363 0.00298 0.00234 D6 2.14398 0.00004 -0.00045 0.00347 0.00302 2.14700 D7 -2.14675 -0.00001 -0.00096 0.00371 0.00275 -2.14399 D8 3.14152 0.00000 -0.00082 0.00234 0.00153 -3.14014 D9 -0.99704 0.00003 -0.00063 0.00219 0.00156 -0.99548 D10 0.99542 -0.00002 -0.00113 0.00243 0.00130 0.99672 D11 0.00079 -0.00005 -0.00036 -0.00379 -0.00414 -0.00336 D12 3.13790 0.00004 0.00073 -0.00072 0.00000 3.13790 D13 -3.14102 -0.00002 0.00038 -0.00257 -0.00219 3.13997 D14 -0.00391 0.00007 0.00146 0.00049 0.00195 -0.00196 D15 -0.00498 0.00008 0.00018 0.00503 0.00521 0.00023 D16 3.13748 0.00007 0.00004 0.00466 0.00469 -3.14101 D17 3.14133 -0.00002 -0.00096 0.00181 0.00085 -3.14101 D18 0.00060 -0.00003 -0.00110 0.00144 0.00033 0.00094 D19 0.00601 -0.00005 -0.00024 -0.00185 -0.00209 0.00392 D20 2.15137 -0.00007 0.00013 -0.00165 -0.00153 2.14984 D21 -2.13980 0.00004 0.00080 -0.00208 -0.00127 -2.14107 D22 -3.13639 -0.00004 -0.00010 -0.00150 -0.00161 -3.13800 D23 -0.99104 -0.00006 0.00026 -0.00131 -0.00104 -0.99208 D24 1.00098 0.00005 0.00094 -0.00173 -0.00079 1.00019 D25 -0.00307 0.00000 0.00043 -0.00234 -0.00191 -0.00498 D26 -2.14153 0.00001 0.00035 -0.00204 -0.00168 -2.14321 D27 2.13690 0.00001 0.00056 -0.00249 -0.00192 2.13497 D28 -2.14107 -0.00007 0.00013 -0.00338 -0.00325 -2.14433 D29 2.00366 -0.00006 0.00005 -0.00308 -0.00302 2.00063 D30 -0.00111 -0.00006 0.00026 -0.00352 -0.00326 -0.00437 D31 2.13520 0.00003 -0.00074 -0.00113 -0.00188 2.13332 D32 -0.00325 0.00003 -0.00082 -0.00083 -0.00165 -0.00490 D33 -2.00802 0.00003 -0.00061 -0.00128 -0.00189 -2.00991 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.005412 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-3.099123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970965 0.276583 -0.001195 2 6 0 -3.116520 0.973971 0.001924 3 6 0 -3.107342 2.435890 -0.003705 4 6 0 -1.952952 3.118765 -0.008278 5 6 0 -0.605707 2.460486 -0.008308 6 6 0 -0.615459 0.917470 -0.008119 7 1 0 -1.961086 -0.812222 0.000294 8 1 0 -4.089717 0.487986 0.007005 9 1 0 -4.074246 2.934413 -0.004315 10 1 0 -1.928402 4.207050 -0.011963 11 1 0 -0.038772 2.821004 -0.892260 12 1 0 -0.049111 0.550250 0.874256 13 1 0 -0.039373 2.820904 0.876315 14 1 0 -0.056846 0.549377 -0.894681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341139 0.000000 3 C 2.440075 1.461959 0.000000 4 C 2.842248 2.440111 1.341252 0.000000 5 C 2.575541 2.917879 2.501760 1.499467 0.000000 6 C 1.499394 2.501720 2.918064 2.575769 1.543047 7 H 1.088851 2.127325 3.444437 3.931004 3.542279 8 H 2.129287 1.087804 2.181629 3.389247 4.003663 9 H 3.389375 2.181883 1.087856 2.129294 3.500770 10 H 3.930712 3.444506 2.127669 1.088568 2.190895 11 H 3.316843 3.699140 3.217758 2.129359 1.110297 12 H 2.129514 3.217064 3.698544 3.316736 2.176630 13 H 3.312800 3.693854 3.214826 2.129086 1.110492 14 H 2.129927 3.216487 3.695713 3.314013 2.176980 6 7 8 9 10 6 C 0.000000 7 H 2.191487 0.000000 8 H 3.500736 2.494324 0.000000 9 H 4.003909 4.301481 2.446502 0.000000 10 H 3.541916 5.019393 4.301520 2.494857 0.000000 11 H 2.176629 4.206219 4.760442 4.133565 2.503347 12 H 1.110939 2.505152 4.133097 4.760024 4.205865 13 H 2.176502 4.202380 4.754313 4.131416 2.505767 14 H 1.110646 2.506205 4.132899 4.756118 4.202438 11 12 13 14 11 H 0.000000 12 H 2.876979 0.000000 13 H 1.768575 2.270675 0.000000 14 H 2.271700 1.768954 2.880376 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132239 -1.421183 0.000035 2 6 0 -1.282824 -0.732121 0.001471 3 6 0 -1.284228 0.729836 -0.000867 4 6 0 -0.134810 1.421063 -0.000648 5 6 0 1.217167 0.772561 0.001662 6 6 0 1.218600 -0.770482 -0.001623 7 1 0 -0.114471 -2.509889 -0.000880 8 1 0 -2.252482 -1.225151 0.002714 9 1 0 -2.254715 1.221343 -0.003098 10 1 0 -0.118140 2.509503 -0.001834 11 1 0 1.783957 1.139168 -0.879875 12 1 0 1.785111 -1.135577 0.881528 13 1 0 1.778382 1.135077 0.888686 14 1 0 1.782358 -1.132519 -0.887422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0718664 4.9683677 2.5909351 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6238367573 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000052 -0.000036 0.002307 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317118290945E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0016 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 0.000040815 -0.000026017 -0.000058533 2 6 -0.000036121 0.000066613 -0.000144242 3 6 0.000089493 0.000089953 0.000062757 4 6 -0.000052124 -0.000209063 -0.000018145 5 6 -0.000166371 -0.000110437 0.000077334 6 6 0.000012661 -0.000003307 0.000149434 7 1 0.000006848 0.000020928 0.000059345 8 1 -0.000015944 -0.000009293 0.000027265 9 1 0.000003053 -0.000027833 0.000024379 10 1 -0.000072365 0.000106620 -0.000019856 11 1 0.000124266 0.000025969 -0.000145873 12 1 -0.000014964 0.000031880 -0.000086498 13 1 0.000101213 0.000028556 0.000095231 14 1 -0.000020460 0.000015430 -0.000022598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209063 RMS 0.000078429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188020 RMS 0.000042547 Search for a local minimum. Step number 8 out of a maximum of 81 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 2 3 4 5 6 7 8 DE= -3.17D-06 DEPred=-3.10D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 7.1352D-01 4.1430D-02 Trust test= 1.02D+00 RLast= 1.38D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00467 0.01090 0.01184 0.01621 0.01781 Eigenvalues --- 0.02194 0.02711 0.03473 0.03602 0.04920 Eigenvalues --- 0.05689 0.10111 0.10282 0.10726 0.11533 Eigenvalues --- 0.12620 0.15816 0.15962 0.16049 0.20324 Eigenvalues --- 0.21726 0.22009 0.26376 0.28295 0.32075 Eigenvalues --- 0.32212 0.34169 0.34550 0.34970 0.35266 Eigenvalues --- 0.36513 0.38188 0.42214 0.48508 0.56211 Eigenvalues --- 0.74894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.02860055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06871 -0.04037 -0.01067 -0.01767 Iteration 1 RMS(Cart)= 0.00060373 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53439 0.00003 -0.00001 -0.00001 -0.00003 2.53436 R2 2.83344 -0.00002 0.00006 -0.00020 -0.00014 2.83330 R3 2.05763 -0.00002 0.00001 -0.00012 -0.00011 2.05752 R4 2.76270 -0.00004 0.00003 -0.00012 -0.00008 2.76262 R5 2.05565 0.00002 0.00000 0.00005 0.00005 2.05570 R6 2.53460 -0.00011 0.00012 -0.00007 0.00005 2.53465 R7 2.05575 -0.00002 -0.00003 -0.00002 -0.00005 2.05570 R8 2.83358 0.00005 -0.00014 0.00010 -0.00004 2.83354 R9 2.05710 0.00011 0.00004 0.00035 0.00039 2.05749 R10 2.91594 -0.00005 0.00001 -0.00006 -0.00005 2.91589 R11 2.09816 0.00019 0.00010 0.00062 0.00072 2.09887 R12 2.09853 0.00014 0.00000 0.00057 0.00058 2.09910 R13 2.09937 -0.00009 0.00001 -0.00037 -0.00036 2.09901 R14 2.09882 0.00000 -0.00005 -0.00003 -0.00008 2.09873 A1 2.15309 0.00000 0.00002 0.00006 0.00008 2.15318 A2 2.12671 0.00001 -0.00001 0.00005 0.00004 2.12675 A3 2.00338 -0.00001 -0.00001 -0.00011 -0.00012 2.00326 A4 2.11135 -0.00001 -0.00001 -0.00008 -0.00008 2.11127 A5 2.13161 0.00001 0.00003 0.00003 0.00006 2.13167 A6 2.04023 0.00001 -0.00003 0.00005 0.00002 2.04025 A7 2.11126 0.00001 -0.00006 -0.00002 -0.00008 2.11118 A8 2.04056 -0.00003 0.00001 -0.00030 -0.00030 2.04026 A9 2.13137 0.00002 0.00006 0.00032 0.00038 2.13175 A10 2.15291 0.00003 0.00005 0.00015 0.00020 2.15311 A11 2.12754 -0.00009 -0.00016 -0.00052 -0.00068 2.12686 A12 2.00273 0.00006 0.00011 0.00037 0.00048 2.00322 A13 2.01897 -0.00003 0.00002 -0.00024 -0.00022 2.01875 A14 1.89257 0.00004 0.00005 0.00035 0.00040 1.89297 A15 1.89200 0.00003 0.00017 0.00052 0.00070 1.89270 A16 1.90501 -0.00002 -0.00007 -0.00042 -0.00049 1.90452 A17 1.90464 -0.00001 0.00002 0.00005 0.00007 1.90471 A18 1.84255 -0.00001 -0.00021 -0.00028 -0.00049 1.84206 A19 2.01877 0.00001 -0.00003 0.00013 0.00010 2.01887 A20 1.89222 0.00002 0.00000 0.00039 0.00038 1.89260 A21 1.89307 -0.00002 0.00001 -0.00052 -0.00050 1.89257 A22 1.90437 -0.00001 -0.00002 0.00025 0.00024 1.90460 A23 1.90513 -0.00001 -0.00003 -0.00029 -0.00032 1.90481 A24 1.84217 0.00000 0.00007 0.00003 0.00011 1.84227 D1 0.00189 -0.00002 -0.00012 -0.00154 -0.00165 0.00024 D2 -3.14154 0.00002 -0.00009 0.00093 0.00083 -3.14070 D3 -3.13876 -0.00004 -0.00007 -0.00247 -0.00254 -3.14130 D4 0.00100 0.00000 -0.00004 -0.00001 -0.00005 0.00095 D5 0.00234 0.00000 0.00035 0.00031 0.00065 0.00299 D6 2.14700 0.00000 0.00030 0.00103 0.00134 2.14833 D7 -2.14399 0.00001 0.00039 0.00101 0.00140 -2.14259 D8 -3.14014 0.00002 0.00030 0.00118 0.00148 -3.13865 D9 -0.99548 0.00002 0.00025 0.00191 0.00217 -0.99331 D10 0.99672 0.00003 0.00035 0.00188 0.00223 0.99895 D11 -0.00336 0.00004 -0.00024 0.00219 0.00195 -0.00141 D12 3.13790 0.00003 -0.00008 0.00202 0.00194 3.13984 D13 3.13997 -0.00001 -0.00027 -0.00014 -0.00041 3.13956 D14 -0.00196 -0.00002 -0.00010 -0.00032 -0.00042 -0.00238 D15 0.00023 -0.00003 0.00034 -0.00156 -0.00122 -0.00100 D16 -3.14101 -0.00003 0.00034 -0.00174 -0.00140 3.14077 D17 -3.14101 -0.00002 0.00017 -0.00138 -0.00121 3.14096 D18 0.00094 -0.00002 0.00017 -0.00155 -0.00139 -0.00045 D19 0.00392 0.00000 -0.00009 0.00033 0.00024 0.00417 D20 2.14984 -0.00002 -0.00013 -0.00010 -0.00023 2.14961 D21 -2.14107 0.00001 -0.00026 0.00002 -0.00024 -2.14131 D22 -3.13800 0.00000 -0.00009 0.00050 0.00041 -3.13759 D23 -0.99208 -0.00002 -0.00013 0.00006 -0.00007 -0.99215 D24 1.00019 0.00001 -0.00026 0.00019 -0.00007 1.00012 D25 -0.00498 0.00001 -0.00024 0.00032 0.00008 -0.00490 D26 -2.14321 -0.00001 -0.00020 -0.00048 -0.00068 -2.14389 D27 2.13497 -0.00001 -0.00026 -0.00050 -0.00076 2.13421 D28 -2.14433 0.00000 -0.00026 0.00035 0.00009 -2.14424 D29 2.00063 -0.00002 -0.00022 -0.00045 -0.00067 1.99996 D30 -0.00437 -0.00002 -0.00029 -0.00047 -0.00075 -0.00513 D31 2.13332 0.00003 0.00002 0.00088 0.00090 2.13422 D32 -0.00490 0.00000 0.00005 0.00008 0.00013 -0.00477 D33 -2.00991 0.00001 -0.00001 0.00006 0.00005 -2.00985 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-5.649926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971004 0.276699 -0.001373 2 6 0 -3.116600 0.973996 0.000710 3 6 0 -3.107398 2.435876 -0.003663 4 6 0 -1.952918 3.118653 -0.008255 5 6 0 -0.605626 2.460524 -0.008034 6 6 0 -0.615556 0.917535 -0.007892 7 1 0 -1.961000 -0.812045 0.001551 8 1 0 -4.089811 0.487992 0.006284 9 1 0 -4.074416 2.934117 -0.003341 10 1 0 -1.929001 4.207157 -0.012307 11 1 0 -0.038193 2.820617 -0.892316 12 1 0 -0.048972 0.550035 0.873974 13 1 0 -0.038564 2.821016 0.876476 14 1 0 -0.057440 0.549758 -0.894845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341125 0.000000 3 C 2.439967 1.461915 0.000000 4 C 2.842020 2.440039 1.341279 0.000000 5 C 2.575537 2.918019 2.501897 1.499443 0.000000 6 C 1.499318 2.501696 2.917988 2.575550 1.543021 7 H 1.088794 2.127287 3.444306 3.930719 3.542152 8 H 2.129330 1.087828 2.181624 3.389233 4.003827 9 H 3.389132 2.181628 1.087827 2.129514 3.500974 10 H 3.930698 3.444400 2.127471 1.088774 2.191362 11 H 3.316784 3.699202 3.218346 2.129921 1.110676 12 H 2.129589 3.217557 3.698730 3.316796 2.176642 13 H 3.313381 3.694963 3.215699 2.129809 1.110798 14 H 2.129455 3.215657 3.695116 3.313321 2.176687 6 7 8 9 10 6 C 0.000000 7 H 2.191291 0.000000 8 H 3.500737 2.494385 0.000000 9 H 4.003790 4.301195 2.446192 0.000000 10 H 3.542142 5.019323 4.301352 2.494698 0.000000 11 H 2.176527 4.206235 4.760696 4.134520 2.504409 12 H 1.110748 2.504443 4.133414 4.760013 4.206489 13 H 2.176756 4.202426 4.755296 4.132187 2.507005 14 H 1.110602 2.506307 4.132295 4.755632 4.202164 11 12 13 14 11 H 0.000000 12 H 2.876706 0.000000 13 H 1.768792 2.271006 0.000000 14 H 2.270941 1.768839 2.880372 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134190 -1.420900 0.000135 2 6 0 -1.283875 -0.730363 0.000707 3 6 0 -1.283274 0.731551 -0.000534 4 6 0 -0.132828 1.421119 -0.000658 5 6 0 1.218313 0.770932 0.001684 6 6 0 1.217472 -0.772086 -0.001481 7 1 0 -0.117781 -2.509570 0.000771 8 1 0 -2.254218 -1.222097 0.002705 9 1 0 -2.253207 1.224091 -0.001680 10 1 0 -0.115313 2.509752 -0.002334 11 1 0 1.785912 1.136250 -0.880345 12 1 0 1.783915 -1.138133 0.881080 13 1 0 1.780939 1.132860 0.888437 14 1 0 1.780048 -1.134671 -0.887752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724225 4.9679633 2.5909742 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6233809086 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000024 0.000682 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317113699507E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0016 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 0.000001860 -0.000050917 0.000013476 2 6 -0.000050836 0.000033841 0.000066162 3 6 0.000128008 0.000070269 -0.000028067 4 6 -0.000063469 -0.000078647 -0.000004767 5 6 -0.000020110 -0.000018552 0.000009612 6 6 0.000011441 0.000041080 0.000053286 7 1 -0.000003738 -0.000015792 0.000000188 8 1 -0.000002604 -0.000008480 -0.000034142 9 1 0.000013659 0.000013214 -0.000002998 10 1 -0.000012697 0.000008606 0.000019645 11 1 -0.000002425 0.000011434 -0.000006712 12 1 0.000009818 0.000011588 -0.000017492 13 1 -0.000042615 -0.000005633 -0.000018780 14 1 0.000033710 -0.000012011 -0.000049409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128008 RMS 0.000037120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143428 RMS 0.000025059 Search for a local minimum. Step number 9 out of a maximum of 81 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 2 3 4 5 6 7 8 9 DE= -4.59D-07 DEPred=-5.65D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.92D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00415 0.01104 0.01217 0.01559 0.01843 Eigenvalues --- 0.02494 0.02712 0.03551 0.03608 0.04984 Eigenvalues --- 0.05679 0.10188 0.10312 0.10773 0.11319 Eigenvalues --- 0.12605 0.15940 0.15945 0.16053 0.20388 Eigenvalues --- 0.21715 0.22009 0.26349 0.28723 0.31631 Eigenvalues --- 0.32509 0.34275 0.34544 0.35024 0.35298 Eigenvalues --- 0.35479 0.39080 0.43002 0.48817 0.56875 Eigenvalues --- 0.70813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.41130654D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82354 0.21797 -0.02722 -0.00351 -0.01078 Iteration 1 RMS(Cart)= 0.00047130 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00006 0.00000 0.00009 0.00009 2.53445 R2 2.83330 0.00005 0.00005 0.00009 0.00014 2.83344 R3 2.05752 0.00002 0.00002 0.00000 0.00003 2.05755 R4 2.76262 0.00002 0.00003 0.00001 0.00005 2.76267 R5 2.05570 0.00001 -0.00001 0.00003 0.00002 2.05571 R6 2.53465 -0.00014 0.00006 -0.00024 -0.00018 2.53447 R7 2.05570 -0.00001 -0.00001 0.00000 -0.00001 2.05568 R8 2.83354 -0.00005 -0.00008 -0.00006 -0.00013 2.83340 R9 2.05749 0.00001 -0.00005 0.00012 0.00008 2.05756 R10 2.91589 -0.00002 0.00002 -0.00010 -0.00008 2.91581 R11 2.09887 0.00001 -0.00007 0.00018 0.00011 2.09898 R12 2.09910 -0.00004 -0.00010 0.00005 -0.00005 2.09906 R13 2.09901 -0.00001 0.00007 -0.00014 -0.00007 2.09894 R14 2.09873 0.00006 -0.00002 0.00015 0.00013 2.09887 A1 2.15318 -0.00004 0.00000 -0.00006 -0.00006 2.15312 A2 2.12675 0.00001 -0.00001 0.00003 0.00002 2.12677 A3 2.00326 0.00002 0.00001 0.00003 0.00004 2.00330 A4 2.11127 -0.00001 0.00001 -0.00005 -0.00003 2.11123 A5 2.13167 0.00000 0.00001 -0.00001 0.00000 2.13166 A6 2.04025 0.00001 -0.00002 0.00006 0.00004 2.04029 A7 2.11118 0.00002 -0.00002 0.00005 0.00003 2.11121 A8 2.04026 0.00001 0.00006 -0.00004 0.00001 2.04027 A9 2.13175 -0.00003 -0.00003 -0.00001 -0.00004 2.13170 A10 2.15311 0.00001 -0.00001 0.00004 0.00003 2.15315 A11 2.12686 -0.00002 0.00003 -0.00018 -0.00015 2.12671 A12 2.00322 0.00001 -0.00002 0.00014 0.00012 2.00333 A13 2.01875 0.00003 0.00005 0.00001 0.00006 2.01881 A14 1.89297 -0.00002 -0.00004 0.00006 0.00001 1.89299 A15 1.89270 -0.00002 -0.00002 -0.00006 -0.00008 1.89262 A16 1.90452 0.00000 0.00005 -0.00001 0.00004 1.90456 A17 1.90471 0.00000 0.00000 -0.00001 -0.00002 1.90469 A18 1.84206 0.00001 -0.00003 0.00001 -0.00002 1.84204 A19 2.01887 -0.00002 -0.00003 0.00000 -0.00003 2.01884 A20 1.89260 0.00002 -0.00007 0.00024 0.00016 1.89276 A21 1.89257 0.00002 0.00010 -0.00008 0.00002 1.89258 A22 1.90460 0.00000 -0.00005 -0.00001 -0.00006 1.90454 A23 1.90481 0.00000 0.00004 -0.00012 -0.00008 1.90473 A24 1.84227 0.00000 0.00002 -0.00003 -0.00001 1.84227 D1 0.00024 0.00000 0.00024 -0.00047 -0.00023 0.00001 D2 -3.14070 -0.00002 -0.00018 -0.00069 -0.00087 -3.14157 D3 -3.14130 0.00001 0.00042 -0.00022 0.00020 -3.14110 D4 0.00095 -0.00001 -0.00001 -0.00043 -0.00044 0.00051 D5 0.00299 0.00001 0.00009 0.00084 0.00093 0.00392 D6 2.14833 0.00000 -0.00006 0.00101 0.00096 2.14929 D7 -2.14259 0.00001 -0.00002 0.00106 0.00104 -2.14155 D8 -3.13865 0.00000 -0.00007 0.00060 0.00053 -3.13813 D9 -0.99331 -0.00001 -0.00022 0.00077 0.00055 -0.99276 D10 0.99895 0.00000 -0.00018 0.00082 0.00064 0.99958 D11 -0.00141 -0.00001 -0.00053 -0.00013 -0.00066 -0.00207 D12 3.13984 0.00000 -0.00031 0.00003 -0.00028 3.13956 D13 3.13956 0.00001 -0.00012 0.00007 -0.00005 3.13952 D14 -0.00238 0.00002 0.00010 0.00024 0.00033 -0.00205 D15 -0.00100 0.00001 0.00044 0.00031 0.00075 -0.00024 D16 3.14077 0.00001 0.00048 0.00072 0.00120 -3.14121 D17 3.14096 0.00001 0.00022 0.00013 0.00035 3.14132 D18 -0.00045 0.00001 0.00025 0.00055 0.00080 0.00035 D19 0.00417 -0.00001 -0.00010 0.00009 0.00000 0.00416 D20 2.14961 0.00001 -0.00004 0.00014 0.00010 2.14971 D21 -2.14131 -0.00001 -0.00011 0.00015 0.00004 -2.14127 D22 -3.13759 -0.00001 -0.00013 -0.00030 -0.00042 -3.13801 D23 -0.99215 0.00000 -0.00007 -0.00025 -0.00032 -0.99246 D24 1.00012 -0.00001 -0.00014 -0.00024 -0.00038 0.99974 D25 -0.00490 0.00000 -0.00017 -0.00062 -0.00079 -0.00569 D26 -2.14389 0.00000 -0.00001 -0.00093 -0.00094 -2.14483 D27 2.13421 0.00000 -0.00003 -0.00082 -0.00085 2.13336 D28 -2.14424 0.00000 -0.00018 -0.00070 -0.00088 -2.14512 D29 1.99996 0.00000 -0.00002 -0.00101 -0.00103 1.99893 D30 -0.00513 0.00000 -0.00004 -0.00090 -0.00095 -0.00607 D31 2.13422 -0.00001 -0.00017 -0.00071 -0.00087 2.13335 D32 -0.00477 -0.00001 0.00000 -0.00101 -0.00102 -0.00578 D33 -2.00985 -0.00001 -0.00003 -0.00091 -0.00093 -2.01078 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.091836D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4993 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4619 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3413 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4994 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.543 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1107 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1108 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1107 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1106 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 123.3681 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8538 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.7781 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9667 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.1355 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8978 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9617 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.8983 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.14 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3643 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.8599 -DE/DX = 0.0 ! ! A12 A(5,4,10) 114.7758 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.666 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4593 -DE/DX = 0.0 ! ! A15 A(4,5,13) 108.4437 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.121 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.1317 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.5421 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.6726 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4379 -DE/DX = 0.0 ! ! A21 A(1,6,14) 108.436 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.1257 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.1375 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.5545 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9489 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9832 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0543 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1715 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 123.0905 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -122.7616 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -179.8316 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -56.9126 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 57.2354 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0807 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.8993 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.8837 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -0.1364 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0571 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -180.047 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 179.964 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -0.0259 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.2387 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 123.1636 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.688 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -179.7708 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -56.8459 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 57.3025 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.2808 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -122.8359 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 122.2812 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -122.8557 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 114.5892 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -0.2937 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 122.282 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -0.2732 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -115.156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971004 0.276699 -0.001373 2 6 0 -3.116600 0.973996 0.000710 3 6 0 -3.107398 2.435876 -0.003663 4 6 0 -1.952918 3.118653 -0.008255 5 6 0 -0.605626 2.460524 -0.008034 6 6 0 -0.615556 0.917535 -0.007892 7 1 0 -1.961000 -0.812045 0.001551 8 1 0 -4.089811 0.487992 0.006284 9 1 0 -4.074416 2.934117 -0.003341 10 1 0 -1.929001 4.207157 -0.012307 11 1 0 -0.038193 2.820617 -0.892316 12 1 0 -0.048972 0.550035 0.873974 13 1 0 -0.038564 2.821016 0.876476 14 1 0 -0.057440 0.549758 -0.894845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341125 0.000000 3 C 2.439967 1.461915 0.000000 4 C 2.842020 2.440039 1.341279 0.000000 5 C 2.575537 2.918019 2.501897 1.499443 0.000000 6 C 1.499318 2.501696 2.917988 2.575550 1.543021 7 H 1.088794 2.127287 3.444306 3.930719 3.542152 8 H 2.129330 1.087828 2.181624 3.389233 4.003827 9 H 3.389132 2.181628 1.087827 2.129514 3.500974 10 H 3.930698 3.444400 2.127471 1.088774 2.191362 11 H 3.316784 3.699202 3.218346 2.129921 1.110676 12 H 2.129589 3.217557 3.698730 3.316796 2.176642 13 H 3.313381 3.694963 3.215699 2.129809 1.110798 14 H 2.129455 3.215657 3.695116 3.313321 2.176687 6 7 8 9 10 6 C 0.000000 7 H 2.191291 0.000000 8 H 3.500737 2.494385 0.000000 9 H 4.003790 4.301195 2.446192 0.000000 10 H 3.542142 5.019323 4.301352 2.494698 0.000000 11 H 2.176527 4.206235 4.760696 4.134520 2.504409 12 H 1.110748 2.504443 4.133414 4.760013 4.206489 13 H 2.176756 4.202426 4.755296 4.132187 2.507005 14 H 1.110602 2.506307 4.132295 4.755632 4.202164 11 12 13 14 11 H 0.000000 12 H 2.876706 0.000000 13 H 1.768792 2.271006 0.000000 14 H 2.270941 1.768839 2.880372 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134190 -1.420900 0.000135 2 6 0 -1.283875 -0.730363 0.000707 3 6 0 -1.283274 0.731551 -0.000534 4 6 0 -0.132828 1.421119 -0.000658 5 6 0 1.218313 0.770932 0.001684 6 6 0 1.217472 -0.772086 -0.001481 7 1 0 -0.117781 -2.509570 0.000771 8 1 0 -2.254218 -1.222097 0.002705 9 1 0 -2.253207 1.224091 -0.001680 10 1 0 -0.115313 2.509752 -0.002334 11 1 0 1.785912 1.136250 -0.880345 12 1 0 1.783915 -1.138133 0.881080 13 1 0 1.780939 1.132860 0.888437 14 1 0 1.780048 -1.134671 -0.887752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724225 4.9679633 2.5909742 ********************************************************************** 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) Virtual (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 -- -1.07140 -0.95379 -0.94931 -0.79841 -0.76039 Alpha occ. eigenvalues -- -0.63170 -0.58839 -0.57285 -0.53429 -0.51126 Alpha occ. eigenvalues -- -0.48448 -0.46068 -0.42806 -0.41696 -0.41375 Alpha occ. eigenvalues -- -0.32196 Alpha virt. eigenvalues -- 0.02193 0.08136 0.14673 0.15328 0.17124 Alpha virt. eigenvalues -- 0.18268 0.19659 0.21166 0.21649 0.21917 Alpha virt. eigenvalues -- 0.22154 0.22896 0.23277 0.23633 0.24187 Alpha virt. eigenvalues -- 0.24203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166183 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128755 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255903 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255924 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.866953 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866959 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861635 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861570 0.000000 14 H 0.000000 0.861588 Mulliken charges: 1 1 C -0.128792 2 C -0.166183 3 C -0.166166 4 C -0.128755 5 C -0.255903 6 C -0.255924 7 H 0.133047 8 H 0.141047 9 H 0.141049 10 H 0.133041 11 H 0.138331 12 H 0.138365 13 H 0.138430 14 H 0.138412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004255 2 C -0.025136 3 C -0.025117 4 C 0.004286 5 C 0.020859 6 C 0.020853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8419 Y= -0.0006 Z= 0.0008 Tot= 0.8419 N-N= 1.326233809086D+02 E-N=-2.257156085949D+02 KE=-1.967235408136D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H8|NW1315|20-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9710037559,0.2766987915,-0.0013727467|C,-3.1165997 328,0.9739957219,0.0007100004|C,-3.1073976916,2.4358755348,-0.00366256 29|C,-1.9529179575,3.1186530902,-0.0082548153|C,-0.60562568,2.46052373 45,-0.0080336809|C,-0.6155556533,0.9175350925,-0.0078924021|H,-1.96100 02726,-0.8120449172,0.00155146|H,-4.0898109067,0.487992472,0.006283820 1|H,-4.0744157298,2.9341167748,-0.0033414223|H,-1.9290007509,4.2071572 403,-0.0123071461|H,-0.0381926718,2.8206165548,-0.8923156434|H,-0.0489 724422,0.5500346451,0.873974115|H,-0.038563928,2.8210159061,0.87647630 81|H,-0.0574401569,0.5497582688,-0.8948446139||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0317114|RMSD=3.780e-009|RMSF=3.712e-005|Dipole=0.3312 164,-0.0021905,-0.000559|PG=C01 [X(C6H8)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:41:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9710037559,0.2766987915,-0.0013727467 C,0,-3.1165997328,0.9739957219,0.0007100004 C,0,-3.1073976916,2.4358755348,-0.0036625629 C,0,-1.9529179575,3.1186530902,-0.0082548153 C,0,-0.60562568,2.4605237345,-0.0080336809 C,0,-0.6155556533,0.9175350925,-0.0078924021 H,0,-1.9610002726,-0.8120449172,0.00155146 H,0,-4.0898109067,0.487992472,0.0062838201 H,0,-4.0744157298,2.9341167748,-0.0033414223 H,0,-1.9290007509,4.2071572403,-0.0123071461 H,0,-0.0381926718,2.8206165548,-0.8923156434 H,0,-0.0489724422,0.5500346451,0.873974115 H,0,-0.038563928,2.8210159061,0.8764763081 H,0,-0.0574401569,0.5497582688,-0.8948446139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4993 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4619 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3413 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4994 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.543 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1107 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.1108 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1107 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1106 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3681 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8538 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.7781 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9667 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.1355 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8978 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9617 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8983 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.14 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3643 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8599 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 114.7758 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.666 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 108.4593 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 108.4437 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.121 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 109.1317 calculate D2E/DX2 analytically ! ! A18 A(11,5,13) 105.5421 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.6726 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 108.4379 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 108.436 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.1257 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 109.1375 calculate D2E/DX2 analytically ! ! A24 A(12,6,14) 105.5545 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9489 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9832 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0543 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1715 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 123.0905 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -122.7616 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.8316 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -56.9126 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 57.2354 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0807 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.8993 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 179.8837 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -0.1364 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0571 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 179.953 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 179.964 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) -0.0259 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.2387 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 123.1636 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.688 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -179.7708 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -56.8459 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 57.3025 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.2808 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -122.8359 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) 122.2812 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -122.8557 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 114.5892 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -0.2937 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,1) 122.282 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,12) -0.2732 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -115.156 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 -1.971004 0.276699 -0.001373 2 6 0 -3.116600 0.973996 0.000710 3 6 0 -3.107398 2.435876 -0.003663 4 6 0 -1.952918 3.118653 -0.008255 5 6 0 -0.605626 2.460524 -0.008034 6 6 0 -0.615556 0.917535 -0.007892 7 1 0 -1.961000 -0.812045 0.001551 8 1 0 -4.089811 0.487992 0.006284 9 1 0 -4.074416 2.934117 -0.003341 10 1 0 -1.929001 4.207157 -0.012307 11 1 0 -0.038193 2.820617 -0.892316 12 1 0 -0.048972 0.550035 0.873974 13 1 0 -0.038564 2.821016 0.876476 14 1 0 -0.057440 0.549758 -0.894845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341125 0.000000 3 C 2.439967 1.461915 0.000000 4 C 2.842020 2.440039 1.341279 0.000000 5 C 2.575537 2.918019 2.501897 1.499443 0.000000 6 C 1.499318 2.501696 2.917988 2.575550 1.543021 7 H 1.088794 2.127287 3.444306 3.930719 3.542152 8 H 2.129330 1.087828 2.181624 3.389233 4.003827 9 H 3.389132 2.181628 1.087827 2.129514 3.500974 10 H 3.930698 3.444400 2.127471 1.088774 2.191362 11 H 3.316784 3.699202 3.218346 2.129921 1.110676 12 H 2.129589 3.217557 3.698730 3.316796 2.176642 13 H 3.313381 3.694963 3.215699 2.129809 1.110798 14 H 2.129455 3.215657 3.695116 3.313321 2.176687 6 7 8 9 10 6 C 0.000000 7 H 2.191291 0.000000 8 H 3.500737 2.494385 0.000000 9 H 4.003790 4.301195 2.446192 0.000000 10 H 3.542142 5.019323 4.301352 2.494698 0.000000 11 H 2.176527 4.206235 4.760696 4.134520 2.504409 12 H 1.110748 2.504443 4.133414 4.760013 4.206489 13 H 2.176756 4.202426 4.755296 4.132187 2.507005 14 H 1.110602 2.506307 4.132295 4.755632 4.202164 11 12 13 14 11 H 0.000000 12 H 2.876706 0.000000 13 H 1.768792 2.271006 0.000000 14 H 2.270941 1.768839 2.880372 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134190 -1.420900 0.000135 2 6 0 -1.283875 -0.730363 0.000707 3 6 0 -1.283274 0.731551 -0.000534 4 6 0 -0.132828 1.421119 -0.000658 5 6 0 1.218313 0.770932 0.001684 6 6 0 1.217472 -0.772086 -0.001481 7 1 0 -0.117781 -2.509570 0.000771 8 1 0 -2.254218 -1.222097 0.002705 9 1 0 -2.253207 1.224091 -0.001680 10 1 0 -0.115313 2.509752 -0.002334 11 1 0 1.785912 1.136250 -0.880345 12 1 0 1.783915 -1.138133 0.881080 13 1 0 1.780939 1.132860 0.888437 14 1 0 1.780048 -1.134671 -0.887752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724225 4.9679633 2.5909742 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6233809086 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadieneopt.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=893460. 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) = 0.317113699502E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.58D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.36D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.94D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.39D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.25D-05 Max=6.34D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.15D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.68D-08 Max=1.39D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=1.48D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.07140 -0.95379 -0.94931 -0.79841 -0.76039 Alpha occ. eigenvalues -- -0.63170 -0.58839 -0.57285 -0.53429 -0.51126 Alpha occ. eigenvalues -- -0.48448 -0.46068 -0.42806 -0.41696 -0.41375 Alpha occ. eigenvalues -- -0.32196 Alpha virt. eigenvalues -- 0.02193 0.08136 0.14673 0.15328 0.17124 Alpha virt. eigenvalues -- 0.18268 0.19659 0.21166 0.21649 0.21917 Alpha virt. eigenvalues -- 0.22154 0.22896 0.23277 0.23633 0.24187 Alpha virt. eigenvalues -- 0.24203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166183 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128755 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255924 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.866953 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866959 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861635 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861570 0.000000 14 H 0.000000 0.861588 Mulliken charges: 1 1 C -0.128792 2 C -0.166183 3 C -0.166166 4 C -0.128755 5 C -0.255902 6 C -0.255924 7 H 0.133047 8 H 0.141047 9 H 0.141049 10 H 0.133041 11 H 0.138331 12 H 0.138365 13 H 0.138430 14 H 0.138412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004255 2 C -0.025136 3 C -0.025117 4 C 0.004286 5 C 0.020859 6 C 0.020853 APT charges: 1 1 C -0.107830 2 C -0.191565 3 C -0.191579 4 C -0.107825 5 C -0.298488 6 C -0.298561 7 H 0.154022 8 H 0.161202 9 H 0.161212 10 H 0.154019 11 H 0.141322 12 H 0.141341 13 H 0.141357 14 H 0.141366 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046192 2 C -0.030362 3 C -0.030367 4 C 0.046194 5 C -0.015809 6 C -0.015854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8419 Y= -0.0006 Z= 0.0008 Tot= 0.8419 N-N= 1.326233809086D+02 E-N=-2.257156085961D+02 KE=-1.967235408126D+01 Exact polarizability: 58.814 0.005 58.545 -0.004 -0.005 19.537 Approx polarizability: 46.072 0.000 39.296 -0.005 -0.008 13.165 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 --- -91.3062 -4.2109 -0.4559 -0.0662 -0.0015 1.7217 Low frequencies --- 4.4245 257.2962 424.6438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0640988 1.8235739 7.5238584 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 -- -91.3038 257.2961 424.6438 Red. masses -- 1.6436 2.1004 1.9805 Frc consts -- 0.0081 0.0819 0.2104 IR Inten -- 0.0000 0.3593 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 2 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.18 3 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.18 4 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.12 5 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 6 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 7 1 0.00 0.00 0.17 0.00 0.00 0.49 0.00 0.00 -0.18 8 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.58 9 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 10 1 0.00 0.00 -0.17 0.00 0.00 0.49 0.00 0.00 0.18 11 1 0.23 0.15 0.36 -0.22 -0.01 -0.20 -0.18 -0.01 -0.11 12 1 0.23 -0.15 -0.36 0.22 -0.01 -0.20 -0.17 0.01 0.11 13 1 -0.23 -0.16 0.35 0.22 0.01 -0.20 0.18 0.01 -0.11 14 1 -0.23 0.16 -0.35 -0.22 0.01 -0.20 0.18 -0.01 0.11 4 5 6 A A A Frequencies -- 512.2066 555.4911 700.7454 Red. masses -- 5.5610 6.5990 1.0953 Frc consts -- 0.8596 1.1997 0.3169 IR Inten -- 0.4159 0.4341 119.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.00 0.01 0.39 0.00 0.00 0.00 0.01 2 6 0.21 0.19 0.00 -0.23 0.03 0.00 0.00 0.00 0.03 3 6 -0.21 0.19 0.00 -0.23 -0.03 0.00 0.00 0.00 0.03 4 6 -0.15 0.05 0.00 0.01 -0.39 0.00 0.00 0.00 0.01 5 6 -0.22 -0.22 0.00 0.21 -0.04 0.00 0.00 0.00 0.06 6 6 0.22 -0.22 0.00 0.21 0.04 0.00 0.00 0.00 0.06 7 1 -0.11 0.04 0.00 0.05 0.37 0.00 0.00 0.00 -0.39 8 1 0.26 0.06 0.00 -0.10 -0.22 0.00 0.00 0.00 -0.30 9 1 -0.26 0.06 0.00 -0.10 0.22 0.00 0.00 0.00 -0.30 10 1 0.11 0.04 0.00 0.05 -0.37 0.00 0.00 0.00 -0.39 11 1 -0.27 -0.18 -0.02 0.13 0.09 0.01 -0.25 -0.16 -0.20 12 1 0.27 -0.18 -0.02 0.13 -0.09 -0.01 0.25 -0.16 -0.20 13 1 -0.27 -0.18 0.02 0.13 0.09 -0.01 0.25 0.16 -0.20 14 1 0.27 -0.18 0.02 0.13 -0.09 0.01 -0.25 0.16 -0.20 7 8 9 A A A Frequencies -- 819.8344 822.0079 864.2372 Red. masses -- 1.2757 1.2374 5.7885 Frc consts -- 0.5052 0.4926 2.5473 IR Inten -- 12.3083 0.0007 2.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.28 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.26 -0.16 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.06 0.26 -0.16 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.28 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 0.07 -0.18 -0.11 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.06 0.18 -0.11 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.61 0.10 0.25 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 0.16 -0.22 -0.16 0.01 9 1 0.00 0.00 -0.52 0.00 0.00 -0.15 0.22 -0.16 0.01 10 1 0.00 0.00 -0.19 0.00 0.00 -0.61 -0.10 0.25 0.00 11 1 0.14 0.23 0.14 -0.20 -0.01 -0.08 -0.20 -0.16 -0.05 12 1 -0.14 0.23 0.14 -0.19 0.00 0.08 0.20 -0.17 -0.04 13 1 -0.14 -0.23 0.13 0.20 0.01 -0.08 -0.19 -0.15 0.04 14 1 0.14 -0.23 0.14 0.20 0.00 0.08 0.19 -0.15 0.04 10 11 12 A A A Frequencies -- 954.3400 957.7365 971.7854 Red. masses -- 1.3807 1.5283 3.6321 Frc consts -- 0.7409 0.8260 2.0209 IR Inten -- 0.3519 0.0001 7.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 -0.11 -0.12 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.14 -0.07 -0.01 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.14 -0.07 0.01 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.11 0.12 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.07 0.20 0.22 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.07 0.20 -0.22 0.00 7 1 0.00 0.00 0.52 0.00 0.00 -0.10 -0.43 -0.13 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 0.63 -0.15 0.12 -0.01 9 1 0.00 0.00 -0.42 0.00 0.00 -0.63 -0.15 -0.12 0.01 10 1 0.00 0.00 0.52 0.00 0.00 0.10 -0.43 0.13 0.00 11 1 0.01 -0.14 -0.04 0.18 0.00 0.06 0.14 0.23 0.02 12 1 -0.01 -0.14 -0.04 0.18 0.00 -0.06 0.14 -0.23 -0.02 13 1 -0.01 0.14 -0.04 -0.18 0.00 0.06 0.14 0.23 -0.02 14 1 0.01 0.14 -0.04 -0.18 0.00 -0.06 0.14 -0.23 0.02 13 14 15 A A A Frequencies -- 1019.6747 1044.2919 1076.5489 Red. masses -- 2.0351 1.8471 2.3574 Frc consts -- 1.2467 1.1868 1.6097 IR Inten -- 0.0001 19.8314 2.3580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.07 0.11 0.00 0.00 0.11 0.00 2 6 0.00 0.00 0.06 0.06 -0.02 0.00 0.12 0.17 0.00 3 6 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.12 -0.17 0.00 4 6 0.00 0.00 0.14 -0.07 0.11 0.00 0.00 -0.11 0.00 5 6 0.00 0.00 -0.15 0.13 -0.03 0.00 -0.05 0.05 0.00 6 6 0.00 0.00 0.15 -0.13 -0.03 0.00 -0.05 -0.05 0.00 7 1 0.00 0.00 0.43 0.11 0.09 0.00 -0.58 0.09 0.00 8 1 0.00 0.00 -0.15 0.23 -0.37 0.00 0.06 0.24 0.00 9 1 0.00 0.00 0.15 -0.24 -0.37 0.00 0.06 -0.24 0.00 10 1 0.00 0.00 -0.43 -0.11 0.09 0.00 -0.58 -0.09 0.00 11 1 0.32 0.05 0.13 0.25 -0.25 0.01 -0.11 0.08 -0.02 12 1 0.32 -0.05 -0.13 -0.25 -0.25 0.01 -0.11 -0.08 0.02 13 1 -0.32 -0.05 0.13 0.25 -0.25 -0.01 -0.11 0.07 0.02 14 1 -0.32 0.05 -0.13 -0.25 -0.25 -0.01 -0.11 -0.08 -0.02 16 17 18 A A A Frequencies -- 1149.3536 1156.0148 1179.7621 Red. masses -- 1.1092 1.0950 1.2068 Frc consts -- 0.8633 0.8622 0.9896 IR Inten -- 0.0009 0.0003 0.1140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.04 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.02 -0.04 0.01 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.06 0.04 -0.08 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.04 0.08 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 0.01 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 0.61 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 -0.61 0.00 10 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.16 -0.01 0.00 11 1 -0.29 0.40 0.00 0.17 -0.47 -0.03 0.05 -0.03 0.02 12 1 0.29 0.40 0.00 0.17 0.47 0.03 0.05 0.03 -0.02 13 1 0.29 -0.40 0.00 -0.17 0.47 -0.03 0.05 -0.03 -0.02 14 1 -0.29 -0.40 0.00 -0.17 -0.47 0.03 0.05 0.03 0.02 19 20 21 A A A Frequencies -- 1209.1724 1217.7409 1249.9189 Red. masses -- 1.0189 1.0432 1.1266 Frc consts -- 0.8777 0.9114 1.0370 IR Inten -- 0.0576 11.0019 14.6305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 0.01 0.03 0.00 0.06 0.04 0.00 6 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.06 0.04 0.00 7 1 0.57 0.00 0.00 0.29 0.01 0.00 -0.05 -0.01 0.00 8 1 -0.16 0.34 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 9 1 0.16 0.34 0.00 -0.01 -0.05 0.00 -0.02 -0.03 0.00 10 1 -0.57 0.01 0.00 0.28 -0.01 0.00 0.05 -0.01 0.00 11 1 0.03 -0.13 -0.03 -0.32 0.31 -0.09 -0.33 -0.17 -0.32 12 1 -0.03 -0.13 -0.03 -0.32 -0.31 0.09 0.33 -0.17 -0.32 13 1 0.03 -0.13 0.03 -0.32 0.31 0.09 -0.34 -0.17 0.32 14 1 -0.03 -0.13 0.03 -0.32 -0.31 -0.09 0.34 -0.17 0.32 22 23 24 A A A Frequencies -- 1266.3740 1308.4550 1317.1436 Red. masses -- 1.0843 2.6457 1.3020 Frc consts -- 1.0245 2.6688 1.3308 IR Inten -- 36.6646 12.9290 0.6010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.08 0.00 -0.08 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.03 0.07 0.00 3 6 -0.01 0.01 0.00 0.00 0.02 0.00 0.03 0.07 0.00 4 6 0.00 0.00 0.00 0.05 -0.08 0.00 0.08 -0.02 0.00 5 6 0.05 0.03 0.00 -0.10 0.24 0.00 0.00 -0.04 0.00 6 6 0.05 -0.03 0.00 -0.10 -0.24 0.00 0.00 -0.04 0.00 7 1 -0.04 0.00 0.00 0.47 0.06 0.00 0.42 0.00 0.00 8 1 -0.02 0.02 0.00 -0.12 0.24 0.00 0.21 -0.42 0.00 9 1 -0.02 -0.02 0.00 -0.12 -0.25 0.00 -0.21 -0.42 0.00 10 1 -0.04 0.00 0.00 0.47 -0.06 0.00 -0.42 0.00 0.00 11 1 -0.23 -0.33 -0.30 0.18 -0.17 0.04 -0.12 0.18 0.00 12 1 -0.22 0.33 0.30 0.18 0.17 -0.04 0.12 0.18 0.00 13 1 -0.23 -0.33 0.30 0.18 -0.17 -0.04 -0.12 0.18 0.00 14 1 -0.22 0.33 -0.30 0.18 0.17 0.04 0.12 0.18 0.00 25 26 27 A A A Frequencies -- 1362.5102 1384.1600 1764.6540 Red. masses -- 1.9110 2.4612 9.2521 Frc consts -- 2.0902 2.7782 16.9750 IR Inten -- 17.2373 1.1373 5.8329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.38 -0.18 0.00 2 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.30 0.30 0.00 3 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.32 -0.31 0.00 4 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.40 0.18 0.00 5 6 -0.14 0.11 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 6 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 7 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.17 0.00 8 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.05 0.00 9 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.23 -0.04 0.00 10 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 11 1 0.18 -0.40 -0.04 0.08 -0.09 0.00 -0.09 0.10 -0.05 12 1 -0.18 -0.40 -0.03 0.08 0.09 0.00 -0.09 -0.10 0.05 13 1 0.18 -0.40 0.03 0.08 -0.09 0.00 -0.09 0.10 0.05 14 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 28 29 30 A A A Frequencies -- 1785.4223 2651.6527 2674.4080 Red. masses -- 9.1250 1.0777 1.0888 Frc consts -- 17.1383 4.4644 4.5883 IR Inten -- 4.4502 0.0032 83.5720 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 6 6 -0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 7 1 -0.05 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 -0.07 0.05 0.28 0.17 -0.38 0.27 0.17 -0.38 12 1 -0.07 -0.07 0.05 0.27 -0.17 0.38 -0.28 0.17 -0.38 13 1 0.07 -0.06 -0.05 -0.28 -0.17 -0.39 -0.27 -0.17 -0.38 14 1 -0.07 -0.07 -0.05 -0.27 0.17 0.38 0.27 -0.17 -0.38 31 32 33 A A A Frequencies -- 2732.6609 2735.1788 2745.5376 Red. masses -- 1.0523 1.0455 1.0687 Frc consts -- 4.6299 4.6084 4.7466 IR Inten -- 8.3612 51.7079 96.9548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 5 6 0.04 0.03 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 7 1 0.00 0.09 0.00 0.00 0.10 0.00 -0.01 0.60 0.00 8 1 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.32 -0.16 0.00 9 1 0.01 -0.01 0.00 0.03 -0.01 0.00 0.32 -0.16 0.00 10 1 0.00 0.09 0.00 0.00 -0.10 0.00 0.01 0.60 0.00 11 1 -0.26 -0.16 0.41 0.24 0.15 -0.38 0.03 0.02 -0.05 12 1 0.24 -0.15 0.38 0.26 -0.16 0.41 -0.03 0.02 -0.05 13 1 -0.26 -0.16 -0.42 0.23 0.15 0.38 0.03 0.02 0.05 14 1 0.24 -0.15 -0.38 0.26 -0.16 -0.42 -0.03 0.02 0.05 34 35 36 A A A Frequencies -- 2749.0292 2758.3038 2767.9353 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8101 4.8779 IR Inten -- 62.2168 74.7750 78.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 3 6 0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 4 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.63 0.00 -0.01 0.35 0.00 -0.01 0.30 0.00 8 1 -0.28 -0.14 0.00 0.54 0.27 0.00 0.57 0.28 0.00 9 1 -0.28 0.14 0.00 -0.55 0.27 0.00 0.56 -0.28 0.00 10 1 -0.02 -0.63 0.00 0.01 0.36 0.00 -0.01 -0.30 0.00 11 1 -0.03 -0.02 0.05 0.01 0.01 -0.02 -0.02 -0.01 0.04 12 1 -0.03 0.02 -0.05 -0.01 0.01 -0.02 -0.02 0.01 -0.04 13 1 -0.03 -0.02 -0.05 0.01 0.01 0.02 -0.02 -0.01 -0.04 14 1 -0.03 0.02 0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.79473 363.27588 696.54929 X 1.00000 -0.00021 -0.00001 Y 0.00021 1.00000 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24344 0.23842 0.12435 Rotational constants (GHZ): 5.07242 4.96796 2.59097 1 imaginary frequencies ignored. Zero-point vibrational energy 299941.1 (Joules/Mol) 71.68763 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.19 610.97 736.95 799.23 1008.22 (Kelvin) 1179.56 1182.68 1243.44 1373.08 1377.97 1398.18 1467.08 1502.50 1548.91 1653.66 1663.25 1697.41 1739.73 1752.06 1798.35 1822.03 1882.57 1895.07 1960.35 1991.50 2538.94 2568.82 3815.13 3847.87 3931.68 3935.31 3950.21 3955.23 3968.58 3982.44 Zero-point correction= 0.114242 (Hartree/Particle) Thermal correction to Energy= 0.118936 Thermal correction to Enthalpy= 0.119880 Thermal correction to Gibbs Free Energy= 0.086349 Sum of electronic and zero-point Energies= 0.145953 Sum of electronic and thermal Energies= 0.150648 Sum of electronic and thermal Enthalpies= 0.151592 Sum of electronic and thermal Free Energies= 0.118061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.634 18.348 70.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.856 12.386 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.787 1.417 0.876 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.191492D-39 -39.717849 -91.453727 Total V=0 0.675285D+13 12.829487 29.540986 Vib (Bot) 0.633156D-52 -52.198489 -120.191463 Vib (Bot) 1 0.755895D+00 -0.121538 -0.279853 Vib (Bot) 2 0.412026D+00 -0.385075 -0.886668 Vib (Bot) 3 0.317380D+00 -0.498420 -1.147655 Vib (Bot) 4 0.281020D+00 -0.551262 -1.269329 Vib (V=0) 0.223279D+01 0.348847 0.803250 Vib (V=0) 1 0.140630D+01 0.148078 0.340961 Vib (V=0) 2 0.114789D+01 0.059901 0.137928 Vib (V=0) 3 0.109222D+01 0.038312 0.088217 Vib (V=0) 4 0.107356D+01 0.030827 0.070981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107409D+06 5.031040 11.584399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001860 -0.000050917 0.000013475 2 6 -0.000050837 0.000033841 0.000066163 3 6 0.000128009 0.000070269 -0.000028067 4 6 -0.000063470 -0.000078647 -0.000004767 5 6 -0.000020110 -0.000018552 0.000009612 6 6 0.000011441 0.000041080 0.000053285 7 1 -0.000003738 -0.000015792 0.000000188 8 1 -0.000002604 -0.000008480 -0.000034142 9 1 0.000013659 0.000013214 -0.000002998 10 1 -0.000012697 0.000008606 0.000019645 11 1 -0.000002425 0.000011434 -0.000006713 12 1 0.000009818 0.000011588 -0.000017492 13 1 -0.000042615 -0.000005633 -0.000018780 14 1 0.000033710 -0.000012010 -0.000049409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128009 RMS 0.000037120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143428 RMS 0.000025059 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 --- -0.00050 0.00551 0.00971 0.01662 0.01936 Eigenvalues --- 0.02570 0.02696 0.03263 0.03434 0.03509 Eigenvalues --- 0.03517 0.07596 0.08269 0.08383 0.10010 Eigenvalues --- 0.10460 0.10735 0.10888 0.10989 0.14321 Eigenvalues --- 0.14527 0.16066 0.24835 0.25216 0.25229 Eigenvalues --- 0.25236 0.26436 0.27479 0.27804 0.28122 Eigenvalues --- 0.34530 0.37752 0.40365 0.42420 0.68358 Eigenvalues --- 0.73298 Eigenvalue 1 is -5.00D-04 should be greater than 0.000000 Eigenvector: D33 D32 D30 D29 D27 1 0.26716 0.26706 0.26706 0.26696 0.25864 D31 D26 D28 D25 D21 1 0.25864 0.25854 0.25854 0.25012 -0.18265 Angle between quadratic step and forces= 84.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00225462 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00006 0.00000 0.00009 0.00009 2.53445 R2 2.83330 0.00005 0.00000 0.00013 0.00013 2.83343 R3 2.05752 0.00002 0.00000 0.00002 0.00002 2.05754 R4 2.76262 0.00002 0.00000 0.00003 0.00003 2.76265 R5 2.05570 0.00001 0.00000 0.00001 0.00001 2.05571 R6 2.53465 -0.00014 0.00000 -0.00020 -0.00020 2.53445 R7 2.05570 -0.00001 0.00000 0.00001 0.00001 2.05571 R8 2.83354 -0.00005 0.00000 -0.00011 -0.00011 2.83343 R9 2.05749 0.00001 0.00000 0.00006 0.00006 2.05754 R10 2.91589 -0.00002 0.00000 -0.00007 -0.00007 2.91582 R11 2.09887 0.00001 0.00000 0.00001 0.00001 2.09889 R12 2.09910 -0.00004 0.00000 -0.00009 -0.00009 2.09902 R13 2.09901 -0.00001 0.00000 -0.00012 -0.00012 2.09889 R14 2.09873 0.00006 0.00000 0.00028 0.00028 2.09902 A1 2.15318 -0.00004 0.00000 -0.00010 -0.00010 2.15308 A2 2.12675 0.00001 0.00000 0.00002 0.00002 2.12677 A3 2.00326 0.00002 0.00000 0.00007 0.00008 2.00333 A4 2.11127 -0.00001 0.00000 -0.00001 -0.00001 2.11125 A5 2.13167 0.00000 0.00000 -0.00006 -0.00006 2.13160 A6 2.04025 0.00001 0.00000 0.00008 0.00008 2.04033 A7 2.11118 0.00002 0.00000 0.00007 0.00007 2.11125 A8 2.04026 0.00001 0.00000 0.00007 0.00007 2.04033 A9 2.13175 -0.00003 0.00000 -0.00014 -0.00014 2.13160 A10 2.15311 0.00001 0.00000 -0.00003 -0.00003 2.15308 A11 2.12686 -0.00002 0.00000 -0.00008 -0.00008 2.12677 A12 2.00322 0.00001 0.00000 0.00011 0.00011 2.00333 A13 2.01875 0.00003 0.00000 0.00008 0.00008 2.01883 A14 1.89297 -0.00002 0.00000 0.00003 0.00003 1.89301 A15 1.89270 -0.00002 0.00000 -0.00035 -0.00035 1.89235 A16 1.90452 0.00000 0.00000 0.00001 0.00001 1.90453 A17 1.90471 0.00000 0.00000 0.00009 0.00010 1.90480 A18 1.84206 0.00001 0.00000 0.00013 0.00013 1.84219 A19 2.01887 -0.00002 0.00000 -0.00003 -0.00004 2.01883 A20 1.89260 0.00002 0.00000 0.00041 0.00041 1.89301 A21 1.89257 0.00002 0.00000 -0.00022 -0.00022 1.89235 A22 1.90460 0.00000 0.00000 -0.00007 -0.00007 1.90453 A23 1.90481 0.00000 0.00000 -0.00001 -0.00001 1.90480 A24 1.84227 0.00000 0.00000 -0.00008 -0.00008 1.84219 D1 0.00024 0.00000 0.00000 -0.00074 -0.00074 -0.00050 D2 -3.14070 -0.00002 0.00000 -0.00142 -0.00142 3.14106 D3 -3.14130 0.00001 0.00000 -0.00002 -0.00002 -3.14132 D4 0.00095 -0.00001 0.00000 -0.00070 -0.00070 0.00025 D5 0.00299 0.00001 0.00000 0.00401 0.00401 0.00700 D6 2.14833 0.00000 0.00000 0.00422 0.00422 2.15255 D7 -2.14259 0.00001 0.00000 0.00422 0.00422 -2.13838 D8 -3.13865 0.00000 0.00000 0.00334 0.00334 -3.13532 D9 -0.99331 -0.00001 0.00000 0.00354 0.00354 -0.98977 D10 0.99895 0.00000 0.00000 0.00354 0.00354 1.00249 D11 -0.00141 -0.00001 0.00000 -0.00172 -0.00172 -0.00313 D12 3.13984 0.00000 0.00000 -0.00134 -0.00134 3.13850 D13 3.13956 0.00001 0.00000 -0.00107 -0.00107 3.13850 D14 -0.00238 0.00002 0.00000 -0.00069 -0.00069 -0.00307 D15 -0.00100 0.00001 0.00000 0.00049 0.00049 -0.00050 D16 3.14077 0.00001 0.00000 0.00110 0.00110 -3.14132 D17 3.14096 0.00001 0.00000 0.00010 0.00010 3.14106 D18 -0.00045 0.00001 0.00000 0.00070 0.00070 0.00025 D19 0.00417 -0.00001 0.00000 0.00284 0.00284 0.00700 D20 2.14961 0.00001 0.00000 0.00294 0.00294 2.15255 D21 -2.14131 -0.00001 0.00000 0.00293 0.00293 -2.13838 D22 -3.13759 -0.00001 0.00000 0.00228 0.00228 -3.13532 D23 -0.99215 0.00000 0.00000 0.00238 0.00238 -0.98977 D24 1.00012 -0.00001 0.00000 0.00237 0.00237 1.00249 D25 -0.00490 0.00000 0.00000 -0.00481 -0.00481 -0.00971 D26 -2.14389 0.00000 0.00000 -0.00527 -0.00527 -2.14916 D27 2.13421 0.00000 0.00000 -0.00513 -0.00513 2.12908 D28 -2.14424 0.00000 0.00000 -0.00492 -0.00492 -2.14916 D29 1.99996 0.00000 0.00000 -0.00538 -0.00538 1.99458 D30 -0.00513 0.00000 0.00000 -0.00524 -0.00524 -0.01037 D31 2.13422 -0.00001 0.00000 -0.00514 -0.00514 2.12908 D32 -0.00477 -0.00001 0.00000 -0.00560 -0.00560 -0.01037 D33 -2.00985 -0.00001 0.00000 -0.00546 -0.00546 -2.01531 Item Value Threshold Converged? 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PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:41:48 2018.