Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cycloh exadiene_AM1_SE.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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 -3.80988 1.85629 0. H -4.07555 2.31855 -0.9277 C -4.14983 2.4478 1.17094 H -4.68299 3.37551 1.17094 C -3.04252 0.52109 0. H -2.77686 0.05883 -0.9277 C -2.70257 -0.07043 1.17094 H -2.16942 -0.99812 1.16459 C -3.76747 1.78249 2.50615 H -2.70355 1.68435 2.56394 H -4.11453 2.38686 3.31805 C -3.08097 0.58799 2.51068 H -2.32529 1.2931 2.78757 H -3.16157 -0.16408 3.26751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,9) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3777 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,9) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,9) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(5,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(5,7,12) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,12) 119.8865 estimate D2E/DX2 ! ! A13 A(3,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(3,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(3,9,12) 120.0752 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 54.8898 estimate D2E/DX2 ! ! A18 A(11,9,12) 130.4536 estimate D2E/DX2 ! ! A19 A(7,12,9) 119.3575 estimate D2E/DX2 ! ! A20 A(7,12,13) 109.4712 estimate D2E/DX2 ! ! A21 A(7,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(9,12,13) 77.3745 estimate D2E/DX2 ! ! A23 A(9,12,14) 125.0433 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,3,9,10) 59.9864 estimate D2E/DX2 ! ! D10 D(1,3,9,11) 179.9864 estimate D2E/DX2 ! ! D11 D(1,3,9,12) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,9,10) -120.0136 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -0.0136 estimate D2E/DX2 ! ! D14 D(4,3,9,12) 180.0 estimate D2E/DX2 ! ! D15 D(1,5,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(1,5,7,12) 0.0 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D18 D(6,5,7,12) 180.0 estimate D2E/DX2 ! ! D19 D(5,7,12,9) 0.0 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -86.1511 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 153.8489 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(8,7,12,13) 93.8489 estimate D2E/DX2 ! ! D24 D(8,7,12,14) -26.1511 estimate D2E/DX2 ! ! D25 D(3,9,12,7) 0.0 estimate D2E/DX2 ! ! D26 D(3,9,12,13) 105.4222 estimate D2E/DX2 ! ! D27 D(3,9,12,14) -149.4998 estimate D2E/DX2 ! ! D28 D(10,9,12,7) -93.653 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 11.7691 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 116.8472 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -179.9831 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -74.561 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 30.5171 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 -3.809880 1.856287 0.000000 2 1 0 -4.075547 2.318548 -0.927705 3 6 0 -4.149831 2.447802 1.170944 4 1 0 -4.682995 3.375507 1.170944 5 6 0 -3.042523 0.521086 0.000000 6 1 0 -2.776856 0.058826 -0.927705 7 6 0 -2.702572 -0.070429 1.170944 8 1 0 -2.169418 -0.998117 1.164587 9 6 0 -3.767469 1.782493 2.506146 10 1 0 -2.703548 1.684351 2.563942 11 1 0 -4.114529 2.386858 3.318053 12 6 0 -3.080974 0.587991 2.510682 13 1 0 -2.325291 1.293096 2.787574 14 1 0 -3.161566 -0.164083 3.267510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 H 2.271265 2.606327 3.463611 4.363264 1.070000 7 C 2.511867 3.463611 2.904487 3.974487 1.355200 8 H 3.492135 4.360193 3.974473 5.044472 2.103938 9 C 2.507591 3.489068 1.540000 2.271265 2.897837 10 H 2.797736 3.804758 2.148263 2.952737 2.835822 11 H 3.373987 4.246486 2.148263 2.431184 3.954715 12 C 2.905753 3.975739 2.529080 3.483046 2.511867 13 H 3.208077 4.232995 2.697366 3.536763 2.980099 14 H 3.896002 4.959702 3.492019 4.386232 3.340696 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.421527 1.070000 0.000000 9 C 3.967830 2.519938 3.476397 0.000000 10 H 3.852181 2.240467 3.072315 1.070000 0.000000 11 H 5.023501 3.555552 4.458579 1.070000 1.747303 12 C 3.492135 1.540000 2.271265 1.377726 1.160729 13 H 3.940892 2.148263 2.812124 1.548738 0.588362 14 H 4.218711 2.148263 2.470274 2.176224 2.030147 11 12 13 14 11 H 0.000000 12 C 2.226209 0.000000 13 H 2.163121 1.070000 0.000000 14 H 2.723599 1.070000 1.747303 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 -1.431824 -0.457614 0.003413 2 1 0 -2.457726 -0.760509 0.029512 3 6 0 -0.452226 -1.393306 -0.034477 4 1 0 -0.701164 -2.433938 -0.038383 5 6 0 -1.073541 1.040118 0.009035 6 1 0 -1.851359 1.774283 0.039027 7 6 0 0.223508 1.431462 -0.023874 8 1 0 0.466260 2.473553 -0.019776 9 6 0 1.024304 -0.957364 -0.072040 10 1 0 1.248565 -0.381703 0.801585 11 1 0 1.651458 -1.823885 -0.098890 12 6 0 1.349242 0.381487 -0.067148 13 1 0 1.592536 0.078127 0.929687 14 1 0 2.214651 0.805381 -0.532209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1519212 5.0593830 2.6033443 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 133.1251382691 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=893396. 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(RAM1) = 0.406589910548 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0201 ********************************************************************** 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 -- -1.50000 -1.21704 -1.14602 -0.85354 -0.84502 Alpha occ. eigenvalues -- -0.64292 -0.62493 -0.61438 -0.54257 -0.52053 Alpha occ. eigenvalues -- -0.51081 -0.43537 -0.42613 -0.41318 -0.37398 Alpha occ. eigenvalues -- -0.29204 Alpha virt. eigenvalues -- 0.01885 0.07434 0.11265 0.12567 0.13683 Alpha virt. eigenvalues -- 0.14324 0.15454 0.16796 0.17178 0.17534 Alpha virt. eigenvalues -- 0.18939 0.19332 0.19598 0.20891 0.21595 Alpha virt. eigenvalues -- 0.22625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204877 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.079285 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.091666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871277 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866095 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.464299 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.721071 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863057 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.025935 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.955375 0.000000 14 H 0.000000 0.905205 Mulliken charges: 1 1 C -0.204877 2 H 0.128553 3 C -0.079285 4 H 0.127102 5 C -0.091666 6 H 0.128723 7 C -0.207513 8 H 0.133905 9 C -0.464299 10 H 0.278929 11 H 0.136943 12 C -0.025935 13 H 0.044625 14 H 0.094795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076325 3 C 0.047817 5 C 0.037057 7 C -0.073608 9 C -0.048428 12 C 0.113485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6634 Y= 0.5379 Z= 1.1398 Tot= 1.4243 N-N= 1.331251382691D+02 E-N=-2.232927831485D+02 KE=-2.022738728132D+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 0.031089007 -0.053192332 0.031985986 2 1 -0.000040701 0.001575106 -0.019105309 3 6 0.014918682 -0.060413168 0.021746215 4 1 -0.008905791 0.015221274 0.007148435 5 6 -0.032159390 0.054245336 0.037452485 6 1 0.001296475 -0.001965037 -0.019573983 7 6 -0.033607138 0.038884219 -0.000962887 8 1 0.007939955 -0.015667503 0.008278068 9 6 -0.194029934 0.172084231 -0.099509027 10 1 -0.007930865 0.307378810 -0.071818929 11 1 -0.027597164 -0.002726372 0.025922540 12 6 -0.003259327 -0.272339001 -0.061906178 13 1 0.268906658 -0.154835663 0.117118206 14 1 -0.016620467 -0.028249900 0.023224376 ------------------------------------------------------------------- Cartesian Forces: Max 0.307378810 RMS 0.095943238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.479693379 RMS 0.089247144 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 --- 0.00724 0.00736 0.01217 0.01310 0.01414 Eigenvalues --- 0.01891 0.02001 0.02651 0.03220 0.05884 Eigenvalues --- 0.06636 0.08053 0.09555 0.14170 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21132 Eigenvalues --- 0.21913 0.22000 0.27834 0.27905 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.47681 0.51316 Eigenvalues --- 0.53278 RFO step: Lambda=-6.45213452D-01 EMin= 7.23923033D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.06778987 RMS(Int)= 0.00334483 Iteration 2 RMS(Cart)= 0.00305006 RMS(Int)= 0.00057896 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00057887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01726 0.00000 0.00716 0.00716 2.02917 R2 2.56096 -0.01131 0.00000 -0.00503 -0.00511 2.55585 R3 2.91018 -0.05405 0.00000 -0.02693 -0.02682 2.88336 R4 2.02201 0.01763 0.00000 0.00732 0.00732 2.02932 R5 2.91018 -0.06361 0.00000 -0.02773 -0.02793 2.88224 R6 2.02201 0.01814 0.00000 0.00753 0.00753 2.02953 R7 2.56096 -0.00881 0.00000 -0.00403 -0.00385 2.55711 R8 2.02201 0.01749 0.00000 0.00726 0.00726 2.02926 R9 2.91018 -0.03812 0.00000 -0.01604 -0.01594 2.89423 R10 2.02201 -0.03996 0.00000 -0.01658 -0.01658 2.00543 R11 2.02201 0.02708 0.00000 0.01124 0.01124 2.03324 R12 2.60353 0.47969 0.00000 0.17953 0.17941 2.78294 R13 2.02201 0.11819 0.00000 0.04903 0.04903 2.07104 R14 2.02201 0.03753 0.00000 0.01557 0.01557 2.03758 A1 2.09241 -0.01058 0.00000 -0.00238 -0.00235 2.09006 A2 2.09241 -0.02740 0.00000 -0.01120 -0.01117 2.08125 A3 2.09836 0.03798 0.00000 0.01358 0.01330 2.11165 A4 2.09836 0.00036 0.00000 0.00104 0.00131 2.09966 A5 2.09241 0.01374 0.00000 0.00549 0.00496 2.09738 A6 2.09241 -0.01410 0.00000 -0.00654 -0.00627 2.08614 A7 2.09241 -0.03069 0.00000 -0.01287 -0.01298 2.07943 A8 2.09836 0.04577 0.00000 0.01755 0.01756 2.11591 A9 2.09241 -0.01509 0.00000 -0.00469 -0.00480 2.08762 A10 2.09241 -0.00368 0.00000 -0.00104 -0.00109 2.09133 A11 2.09836 0.02430 0.00000 0.01096 0.01106 2.10942 A12 2.09241 -0.02063 0.00000 -0.00992 -0.00997 2.08244 A13 1.91063 -0.13953 0.00000 -0.07504 -0.07708 1.83355 A14 1.91063 0.01060 0.00000 0.00095 0.00037 1.91100 A15 2.09571 -0.03709 0.00000 -0.01197 -0.01186 2.08384 A16 1.91063 -0.06509 0.00000 -0.03758 -0.03921 1.87142 A17 0.95801 0.23399 0.00000 0.13446 0.13523 1.09323 A18 2.27685 0.02650 0.00000 0.01102 0.01106 2.28791 A19 2.08318 -0.08471 0.00000 -0.03562 -0.03599 2.04719 A20 1.91063 -0.10430 0.00000 -0.05549 -0.05412 1.85652 A21 1.91063 0.04257 0.00000 0.01571 0.01525 1.92588 A22 1.35044 0.23810 0.00000 0.13473 0.13461 1.48505 A23 2.18242 0.01587 0.00000 0.00449 0.00460 2.18702 A24 1.91063 -0.09660 0.00000 -0.05461 -0.05645 1.85418 D1 0.00000 0.01920 0.00000 0.01107 0.01091 0.01091 D2 3.14159 0.01949 0.00000 0.01136 0.01138 -3.13021 D3 3.14159 0.05720 0.00000 0.03385 0.03373 -3.10786 D4 0.00000 0.05749 0.00000 0.03415 0.03421 0.03421 D5 0.00000 -0.00014 0.00000 -0.00015 -0.00032 -0.00032 D6 -3.14159 0.03751 0.00000 0.02257 0.02260 -3.11900 D7 3.14159 -0.03815 0.00000 -0.02294 -0.02303 3.11856 D8 0.00000 -0.00049 0.00000 -0.00022 -0.00012 -0.00012 D9 1.04696 0.14588 0.00000 0.08570 0.08419 1.13115 D10 3.14136 -0.01279 0.00000 -0.00570 -0.00542 3.13594 D11 0.00000 -0.05751 0.00000 -0.03425 -0.03385 -0.03385 D12 -2.09463 0.14616 0.00000 0.08599 0.08466 -2.00997 D13 -0.00024 -0.01251 0.00000 -0.00541 -0.00495 -0.00518 D14 3.14159 -0.05723 0.00000 -0.03396 -0.03338 3.10822 D15 3.14159 -0.05710 0.00000 -0.03408 -0.03461 3.10698 D16 0.00000 -0.05676 0.00000 -0.03376 -0.03410 -0.03410 D17 0.00000 -0.01944 0.00000 -0.01136 -0.01159 -0.01159 D18 3.14159 -0.01911 0.00000 -0.01105 -0.01108 3.13051 D19 0.00000 0.05616 0.00000 0.03331 0.03262 0.03262 D20 -1.50362 -0.14409 0.00000 -0.08580 -0.08572 -1.58934 D21 2.68517 0.01202 0.00000 0.00544 0.00472 2.68989 D22 3.14159 0.05649 0.00000 0.03363 0.03313 -3.10847 D23 1.63797 -0.14376 0.00000 -0.08549 -0.08522 1.55276 D24 -0.45642 0.01235 0.00000 0.00576 0.00523 -0.45120 D25 0.00000 0.00084 0.00000 0.00061 0.00087 0.00087 D26 1.83996 0.01165 0.00000 0.00984 0.00923 1.84920 D27 -2.60926 0.05149 0.00000 0.03264 0.03301 -2.57626 D28 -1.63455 0.03701 0.00000 0.02078 0.02049 -1.61407 D29 0.20541 0.04782 0.00000 0.03000 0.02884 0.23425 D30 2.03937 0.08766 0.00000 0.05280 0.05262 2.09199 D31 -3.14130 -0.05456 0.00000 -0.03476 -0.03468 3.10720 D32 -1.30133 -0.04375 0.00000 -0.02554 -0.02633 -1.32766 D33 0.53262 -0.00391 0.00000 -0.00274 -0.00255 0.53007 Item Value Threshold Converged? Maximum Force 0.479693 0.000450 NO RMS Force 0.089247 0.000300 NO Maximum Displacement 0.346174 0.001800 NO RMS Displacement 0.068264 0.001200 NO Predicted change in Energy=-2.589278D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796568 1.857728 0.010211 2 1 0 -4.056859 2.311617 -0.927474 3 6 0 -4.167685 2.449605 1.168313 4 1 0 -4.729288 3.364799 1.153389 5 6 0 -3.036379 0.534776 0.012481 6 1 0 -2.774975 0.080165 -0.924768 7 6 0 -2.710815 -0.085391 1.170260 8 1 0 -2.203607 -1.031559 1.145010 9 6 0 -3.790222 1.821029 2.505737 10 1 0 -2.730666 1.867538 2.542906 11 1 0 -4.164322 2.432481 3.308130 12 6 0 -3.056842 0.544075 2.522932 13 1 0 -2.192107 1.152827 2.810601 14 1 0 -3.152665 -0.219475 3.278189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073788 0.000000 3 C 1.352496 2.103247 0.000000 4 H 2.109049 2.427210 1.073872 0.000000 5 C 1.525809 2.254342 2.506466 3.489505 0.000000 6 H 2.253346 2.573444 3.454689 4.350506 1.073983 7 C 2.510037 3.458030 2.923812 3.997290 1.353164 8 H 3.489022 4.348168 3.997080 5.070217 2.104647 9 C 2.495804 3.478320 1.525218 2.256970 2.905004 10 H 2.747869 3.741595 2.072036 2.857803 2.876242 11 H 3.367766 4.238691 2.139888 2.414810 3.966716 12 C 2.930298 4.003692 2.588438 3.553760 2.510552 13 H 3.303538 4.335124 2.877786 3.751861 2.987350 14 H 3.925438 4.991152 3.550469 4.455057 3.353695 6 7 8 9 10 6 H 0.000000 7 C 2.102539 0.000000 8 H 2.417927 1.073840 0.000000 9 C 3.978655 2.565746 3.536408 0.000000 10 H 3.901465 2.387149 3.261390 1.061227 0.000000 11 H 5.037966 3.608718 4.530238 1.075945 1.720493 12 C 3.490172 1.531562 2.260377 1.472669 1.363211 13 H 3.929799 2.119660 2.746974 1.758809 0.934087 14 H 4.230518 2.157910 2.471972 2.273063 2.252631 11 12 13 14 11 H 0.000000 12 C 2.325752 0.000000 13 H 2.403057 1.095947 0.000000 14 H 2.838523 1.078240 1.739116 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 -1.434962 0.417355 0.013458 2 1 0 -2.454851 0.752360 0.038360 3 6 0 -1.164651 -0.906435 -0.047843 4 1 0 -1.964813 -1.621831 -0.081756 5 6 0 -0.311029 1.449269 0.018187 6 1 0 -0.559979 2.493628 0.046069 7 6 0 0.987449 1.072720 -0.038523 8 1 0 1.759190 1.818904 -0.066063 9 6 0 0.280544 -1.393538 -0.068654 10 1 0 0.679953 -1.111872 0.873334 11 1 0 0.296507 -2.468452 -0.112950 12 6 0 1.375416 -0.408655 -0.064835 13 1 0 1.516299 -0.709665 0.979504 14 1 0 2.331093 -0.537373 -0.547240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0925565 4.9729220 2.5721791 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 132.1859320150 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956534 0.000210 -0.000087 0.291621 Ang= 33.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.222240425963 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0110 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 0.026137322 -0.048053108 0.027199248 2 1 0.000377430 0.001642896 -0.017247628 3 6 0.009652699 -0.054017335 0.013796914 4 1 -0.008031548 0.013332626 0.006071940 5 6 -0.028736659 0.046748074 0.031258102 6 1 0.001367944 -0.001144502 -0.017405630 7 6 -0.033363779 0.039310330 0.005863809 8 1 0.007155332 -0.013917864 0.007011248 9 6 -0.071117297 0.063269523 -0.075034602 10 1 0.047953863 0.157972976 -0.011851059 11 1 -0.026142536 -0.010523190 0.024206523 12 6 -0.002744542 -0.114160095 -0.044255526 13 1 0.097787303 -0.062517672 0.034541747 14 1 -0.020295533 -0.017942659 0.015844915 ------------------------------------------------------------------- Cartesian Forces: Max 0.157972976 RMS 0.046009358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173870136 RMS 0.038952090 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= -1.84D-01 DEPred=-2.59D-01 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1098D+00 Trust test= 7.12D-01 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11040718 RMS(Int)= 0.02325292 Iteration 2 RMS(Cart)= 0.03432312 RMS(Int)= 0.00301082 Iteration 3 RMS(Cart)= 0.00046580 RMS(Int)= 0.00297945 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00297945 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00297945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02917 0.01566 0.01432 0.00000 0.01432 2.04348 R2 2.55585 -0.01127 -0.01022 0.00000 -0.01023 2.54562 R3 2.88336 -0.05577 -0.05363 0.00000 -0.05311 2.83026 R4 2.02932 0.01548 0.01463 0.00000 0.01463 2.04396 R5 2.88224 -0.04371 -0.05587 0.00000 -0.05666 2.82558 R6 2.02953 0.01601 0.01505 0.00000 0.01505 2.04459 R7 2.55711 -0.01167 -0.00770 0.00000 -0.00712 2.54999 R8 2.02926 0.01548 0.01451 0.00000 0.01451 2.04378 R9 2.89423 -0.03721 -0.03189 0.00000 -0.03155 2.86269 R10 2.00543 0.05439 -0.03316 0.00000 -0.03316 1.97227 R11 2.03324 0.02116 0.02247 0.00000 0.02247 2.05571 R12 2.78294 0.17387 0.35883 0.00000 0.35829 3.14123 R13 2.07104 0.05150 0.09807 0.00000 0.09807 2.16911 R14 2.03758 0.02561 0.03114 0.00000 0.03114 2.06872 A1 2.09006 0.00061 -0.00471 0.00000 -0.00479 2.08527 A2 2.08125 -0.01482 -0.02233 0.00000 -0.02237 2.05888 A3 2.11165 0.01385 0.02660 0.00000 0.02541 2.13706 A4 2.09966 0.00269 0.00261 0.00000 0.00373 2.10340 A5 2.09738 0.00740 0.00993 0.00000 0.00768 2.10506 A6 2.08614 -0.01009 -0.01254 0.00000 -0.01142 2.07473 A7 2.07943 -0.01638 -0.02597 0.00000 -0.02645 2.05298 A8 2.11591 0.01768 0.03511 0.00000 0.03455 2.15046 A9 2.08762 -0.00165 -0.00960 0.00000 -0.00995 2.07767 A10 2.09133 0.00142 -0.00217 0.00000 -0.00229 2.08903 A11 2.10942 0.01212 0.02212 0.00000 0.02234 2.13176 A12 2.08244 -0.01354 -0.01994 0.00000 -0.02005 2.06239 A13 1.83355 -0.06389 -0.15416 0.00000 -0.16185 1.67170 A14 1.91100 0.01520 0.00074 0.00000 -0.00031 1.91069 A15 2.08384 -0.01896 -0.02372 0.00000 -0.02555 2.05830 A16 1.87142 -0.04181 -0.07842 0.00000 -0.08858 1.78284 A17 1.09323 0.12108 0.27045 0.00000 0.27237 1.36560 A18 2.28791 0.00277 0.02212 0.00000 0.02230 2.31021 A19 2.04719 -0.03367 -0.07199 0.00000 -0.07204 1.97515 A20 1.85652 -0.03773 -0.10823 0.00000 -0.09864 1.75788 A21 1.92588 0.02300 0.03050 0.00000 0.02785 1.95373 A22 1.48505 0.08898 0.26922 0.00000 0.26741 1.75246 A23 2.18702 -0.00272 0.00920 0.00000 0.00789 2.19490 A24 1.85418 -0.03422 -0.11290 0.00000 -0.12204 1.73214 D1 0.01091 0.01084 0.02181 0.00000 0.02100 0.03191 D2 -3.13021 0.01086 0.02277 0.00000 0.02296 -3.10725 D3 -3.10786 0.02930 0.06747 0.00000 0.06711 -3.04075 D4 0.03421 0.02932 0.06842 0.00000 0.06906 0.10327 D5 -0.00032 0.00099 -0.00064 0.00000 -0.00159 -0.00191 D6 -3.11900 0.01880 0.04519 0.00000 0.04551 -3.07349 D7 3.11856 -0.01718 -0.04606 0.00000 -0.04682 3.07174 D8 -0.00012 0.00063 -0.00024 0.00000 0.00028 0.00016 D9 1.13115 0.07376 0.16837 0.00000 0.16108 1.29222 D10 3.13594 -0.00048 -0.01084 0.00000 -0.00971 3.12623 D11 -0.03385 -0.03260 -0.06770 0.00000 -0.06564 -0.09949 D12 -2.00997 0.07378 0.16932 0.00000 0.16300 -1.84698 D13 -0.00518 -0.00046 -0.00989 0.00000 -0.00779 -0.01297 D14 3.10822 -0.03258 -0.06675 0.00000 -0.06372 3.04450 D15 3.10698 -0.02681 -0.06922 0.00000 -0.07254 3.03444 D16 -0.03410 -0.02658 -0.06820 0.00000 -0.07038 -0.10448 D17 -0.01159 -0.00873 -0.02318 0.00000 -0.02461 -0.03620 D18 3.13051 -0.00850 -0.02216 0.00000 -0.02244 3.10807 D19 0.03262 0.02037 0.06524 0.00000 0.06152 0.09414 D20 -1.58934 -0.05288 -0.17144 0.00000 -0.17216 -1.76150 D21 2.68989 -0.00349 0.00944 0.00000 0.00572 2.69561 D22 -3.10847 0.02060 0.06625 0.00000 0.06364 -3.04482 D23 1.55276 -0.05265 -0.17043 0.00000 -0.17003 1.38273 D24 -0.45120 -0.00327 0.01045 0.00000 0.00784 -0.44335 D25 0.00087 0.00825 0.00175 0.00000 0.00327 0.00415 D26 1.84920 0.00936 0.01846 0.00000 0.01402 1.86322 D27 -2.57626 0.03035 0.06601 0.00000 0.06716 -2.50910 D28 -1.61407 0.01320 0.04097 0.00000 0.04130 -1.57276 D29 0.23425 0.01431 0.05769 0.00000 0.05205 0.28630 D30 2.09199 0.03530 0.10524 0.00000 0.10519 2.19717 D31 3.10720 -0.03183 -0.06937 0.00000 -0.06888 3.03832 D32 -1.32766 -0.03072 -0.05265 0.00000 -0.05814 -1.38580 D33 0.53007 -0.00973 -0.00511 0.00000 -0.00500 0.52507 Item Value Threshold Converged? Maximum Force 0.173870 0.000450 NO RMS Force 0.038952 0.000300 NO Maximum Displacement 0.680235 0.001800 NO RMS Displacement 0.137975 0.001200 NO Predicted change in Energy=-8.341234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769105 1.861518 0.035153 2 1 0 -4.021978 2.294948 -0.922732 3 6 0 -4.197033 2.456252 1.165553 4 1 0 -4.813744 3.343639 1.119706 5 6 0 -3.021482 0.563783 0.043436 6 1 0 -2.772365 0.122172 -0.912354 7 6 0 -2.719400 -0.107986 1.174075 8 1 0 -2.265896 -1.087749 1.110167 9 6 0 -3.825576 1.903537 2.504302 10 1 0 -2.833738 2.227503 2.480276 11 1 0 -4.251801 2.528836 3.285789 12 6 0 -2.997517 0.462904 2.549416 13 1 0 -1.951489 0.834037 2.842035 14 1 0 -3.121873 -0.323180 3.301095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081365 0.000000 3 C 1.347084 2.101808 0.000000 4 H 2.112868 2.428621 1.081615 0.000000 5 C 1.497707 2.220677 2.494496 3.478242 0.000000 6 H 2.217337 2.506511 3.434429 4.321382 1.081949 7 C 2.505588 3.444909 2.959525 4.037691 1.349397 8 H 3.480440 4.319622 4.036372 5.111636 2.106272 9 C 2.470152 3.454901 1.495234 2.228784 2.915025 10 H 2.643385 3.605125 1.907721 2.649026 2.956586 11 H 3.353348 4.221276 2.122185 2.381512 3.985972 12 C 2.978756 4.057303 2.706908 3.693425 2.508124 13 H 3.498290 4.538134 3.238000 4.178161 3.008335 14 H 3.982235 5.050297 3.666300 4.589821 3.377740 6 7 8 9 10 6 H 0.000000 7 C 2.099753 0.000000 8 H 2.410603 1.081520 0.000000 9 C 3.994503 2.653178 3.650206 0.000000 10 H 3.993259 2.678384 3.631877 1.043682 0.000000 11 H 5.060154 3.709504 4.664422 1.087836 1.658480 12 C 3.485777 1.514868 2.238578 1.662270 1.773531 13 H 3.908456 2.063779 2.606047 2.184055 1.688484 14 H 4.251311 2.175433 2.473344 2.467458 2.694949 11 12 13 14 11 H 0.000000 12 C 2.526568 0.000000 13 H 2.891487 1.147842 0.000000 14 H 3.067730 1.094721 1.708709 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 -1.059826 1.026130 0.031033 2 1 0 -1.789803 1.823709 0.049758 3 6 0 -1.475855 -0.250942 -0.072123 4 1 0 -2.528865 -0.479682 -0.165598 5 6 0 0.390214 1.400954 0.035279 6 1 0 0.636052 2.454416 0.055111 7 6 0 1.387506 0.497306 -0.063217 8 1 0 2.410470 0.836246 -0.154591 9 6 0 -0.491229 -1.376103 -0.056303 10 1 0 -0.286767 -1.322521 0.965753 11 1 0 -1.021171 -2.322910 -0.134443 12 6 0 1.126744 -0.994922 -0.054089 13 1 0 1.399014 -1.252593 1.030814 14 1 0 1.915743 -1.551195 -0.570283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1241476 4.6782064 2.5084859 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 130.7984358094 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970598 0.000639 -0.000072 0.240704 Ang= 27.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.121613854898 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0061 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 0.017661928 -0.037682214 0.013403360 2 1 0.001291886 0.001662918 -0.013347344 3 6 -0.004921531 -0.044555773 0.001863138 4 1 -0.005786094 0.010098260 0.003990239 5 6 -0.022761057 0.032710995 0.019555032 6 1 0.001737251 -0.000276322 -0.013278537 7 6 -0.030877202 0.033988615 0.013176651 8 1 0.005664907 -0.010412833 0.004803588 9 6 0.024099255 -0.037247952 -0.040448441 10 1 0.065512337 0.059592254 0.007857746 11 1 -0.024078625 -0.022647087 0.022793650 12 6 0.001341582 0.022571713 -0.030228604 13 1 -0.002234416 -0.005299306 0.004237694 14 1 -0.026650221 -0.002503268 0.005621829 ------------------------------------------------------------------- Cartesian Forces: Max 0.065512337 RMS 0.024003802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080574926 RMS 0.016557145 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.00790 0.01241 0.01351 0.01445 Eigenvalues --- 0.01938 0.01979 0.02918 0.03654 0.06675 Eigenvalues --- 0.06918 0.09141 0.12885 0.15793 0.15945 Eigenvalues --- 0.15956 0.15993 0.16000 0.18251 0.21803 Eigenvalues --- 0.21968 0.22035 0.27728 0.28039 0.28650 Eigenvalues --- 0.37002 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37876 0.49291 0.51646 Eigenvalues --- 0.53088 RFO step: Lambda=-7.90098219D-02 EMin= 7.23713257D-03 Quartic linear search produced a step of 0.11335. Iteration 1 RMS(Cart)= 0.08732231 RMS(Int)= 0.00866153 Iteration 2 RMS(Cart)= 0.00796604 RMS(Int)= 0.00418801 Iteration 3 RMS(Cart)= 0.00009027 RMS(Int)= 0.00418716 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00418716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 0.01219 0.00162 0.02468 0.02630 2.06979 R2 2.54562 -0.00557 -0.00116 -0.00618 -0.00828 2.53734 R3 2.83026 -0.04859 -0.00602 -0.12531 -0.13276 2.69750 R4 2.04396 0.01141 0.00166 0.02283 0.02449 2.06844 R5 2.82558 -0.01300 -0.00642 -0.02387 -0.02952 2.79606 R6 2.04459 0.01224 0.00171 0.02467 0.02637 2.07096 R7 2.54999 -0.00965 -0.00081 -0.01406 -0.01541 2.53458 R8 2.04378 0.01152 0.00165 0.02311 0.02475 2.06853 R9 2.86269 -0.03008 -0.00358 -0.07874 -0.08180 2.78088 R10 1.97227 0.08057 -0.00376 0.18699 0.18323 2.15551 R11 2.05571 0.01279 0.00255 0.02419 0.02674 2.08245 R12 3.14123 -0.04945 0.04061 -0.16737 -0.12542 3.01581 R13 2.16911 -0.00267 0.01112 -0.02708 -0.01596 2.15315 R14 2.06872 0.00869 0.00353 0.01256 0.01609 2.08482 A1 2.08527 0.00904 -0.00054 0.03534 0.03537 2.12064 A2 2.05888 -0.00289 -0.00254 -0.01204 -0.01414 2.04474 A3 2.13706 -0.00642 0.00288 -0.02490 -0.02382 2.11324 A4 2.10340 0.00269 0.00042 0.01227 0.01183 2.11522 A5 2.10506 0.00379 0.00087 0.01198 0.01460 2.11966 A6 2.07473 -0.00648 -0.00129 -0.02428 -0.02653 2.04820 A7 2.05298 -0.00415 -0.00300 -0.01534 -0.01818 2.03480 A8 2.15046 -0.00316 0.00392 -0.01594 -0.01358 2.13688 A9 2.07767 0.00699 -0.00113 0.02882 0.02796 2.10563 A10 2.08903 0.00153 -0.00026 0.01045 0.00985 2.09888 A11 2.13176 0.00811 0.00253 0.02395 0.02710 2.15886 A12 2.06239 -0.00965 -0.00227 -0.03442 -0.03701 2.02538 A13 1.67170 -0.00266 -0.01835 0.04699 0.02874 1.70044 A14 1.91069 0.02226 -0.00004 0.09165 0.07478 1.98547 A15 2.05830 -0.00263 -0.00290 -0.00744 -0.01739 2.04090 A16 1.78284 -0.01113 -0.01004 -0.02762 -0.02859 1.75425 A17 1.36560 0.02986 0.03087 0.17012 0.20622 1.57182 A18 2.31021 -0.02179 0.00253 -0.10501 -0.10867 2.20154 A19 1.97515 -0.00117 -0.00817 0.00206 -0.00544 1.96971 A20 1.75788 0.00443 -0.01118 0.06223 0.04818 1.80606 A21 1.95373 0.00934 0.00316 0.02435 0.02222 1.97595 A22 1.75246 0.00498 0.03031 0.01371 0.04440 1.79685 A23 2.19490 -0.01544 0.00089 -0.09250 -0.09395 2.10095 A24 1.73214 0.00349 -0.01383 0.04267 0.02968 1.76182 D1 0.03191 0.00412 0.00238 0.02587 0.02927 0.06118 D2 -3.10725 0.00511 0.00260 0.04004 0.04268 -3.06458 D3 -3.04075 0.00886 0.00761 0.05421 0.06582 -2.97493 D4 0.10327 0.00985 0.00783 0.06837 0.07922 0.18249 D5 -0.00191 0.00054 -0.00018 0.00490 0.00521 0.00330 D6 -3.07349 0.00574 0.00516 0.04513 0.05094 -3.02255 D7 3.07174 -0.00367 -0.00531 -0.02124 -0.02790 3.04384 D8 0.00016 0.00152 0.00003 0.01899 0.01783 0.01799 D9 1.29222 0.01774 0.01826 0.10181 0.12083 1.41306 D10 3.12623 0.00913 -0.00110 0.10883 0.11900 -3.03796 D11 -0.09949 -0.01466 -0.00744 -0.11515 -0.12570 -0.22519 D12 -1.84698 0.01870 0.01848 0.11569 0.13369 -1.71328 D13 -0.01297 0.01008 -0.00088 0.12271 0.13185 0.11888 D14 3.04450 -0.01370 -0.00722 -0.10127 -0.11284 2.93165 D15 3.03444 -0.00875 -0.00822 -0.06364 -0.07323 2.96122 D16 -0.10448 -0.00789 -0.00798 -0.05283 -0.06319 -0.16767 D17 -0.03620 -0.00305 -0.00279 -0.02116 -0.02385 -0.06005 D18 3.10807 -0.00219 -0.00254 -0.01036 -0.01382 3.09425 D19 0.09414 0.00261 0.00697 0.00299 0.01133 0.10547 D20 -1.76150 -0.00489 -0.01951 -0.04442 -0.06264 -1.82413 D21 2.69561 -0.01367 0.00065 -0.12848 -0.12807 2.56754 D22 -3.04482 0.00344 0.00721 0.01358 0.02091 -3.02391 D23 1.38273 -0.00406 -0.01927 -0.03383 -0.05306 1.32967 D24 -0.44335 -0.01283 0.00089 -0.11789 -0.11849 -0.56184 D25 0.00415 0.00836 0.00037 0.07828 0.07799 0.08213 D26 1.86322 0.01550 0.00159 0.15633 0.15424 2.01745 D27 -2.50910 0.01727 0.00761 0.18208 0.18310 -2.32600 D28 -1.57276 -0.00490 0.00468 -0.06727 -0.06195 -1.63472 D29 0.28630 0.00224 0.00590 0.01078 0.01430 0.30060 D30 2.19717 0.00400 0.01192 0.03652 0.04316 2.24033 D31 3.03832 -0.01906 -0.00781 -0.19433 -0.18928 2.84904 D32 -1.38580 -0.01192 -0.00659 -0.11628 -0.11303 -1.49882 D33 0.52507 -0.01015 -0.00057 -0.09054 -0.08416 0.44091 Item Value Threshold Converged? Maximum Force 0.080575 0.000450 NO RMS Force 0.016557 0.000300 NO Maximum Displacement 0.409260 0.001800 NO RMS Displacement 0.088827 0.001200 NO Predicted change in Energy=-5.335924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.745277 1.829430 0.022565 2 1 0 -4.017807 2.235348 -0.957540 3 6 0 -4.178061 2.394580 1.161055 4 1 0 -4.864541 3.246986 1.145560 5 6 0 -3.017092 0.601797 0.039696 6 1 0 -2.781739 0.157530 -0.934081 7 6 0 -2.745530 -0.057709 1.175584 8 1 0 -2.336518 -1.072414 1.139925 9 6 0 -3.732270 1.904663 2.484121 10 1 0 -2.727568 2.444074 2.510252 11 1 0 -4.242722 2.389238 3.332057 12 6 0 -2.979669 0.497774 2.518031 13 1 0 -1.934458 0.775849 2.876404 14 1 0 -3.259747 -0.266932 3.262286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095284 0.000000 3 C 1.342705 2.130606 0.000000 4 H 2.126813 2.482619 1.094573 0.000000 5 C 1.427456 2.159722 2.412336 3.410722 0.000000 6 H 2.153794 2.417798 3.368042 4.267049 1.095904 7 C 2.426982 3.380388 2.840085 3.925827 1.341244 8 H 3.413766 4.262322 3.925783 5.004812 2.115814 9 C 2.462739 3.469281 1.479612 2.208078 2.860795 10 H 2.757191 3.705923 1.981593 2.659643 3.095392 11 H 3.393166 4.298245 2.171972 2.429642 3.941669 12 C 2.930327 4.022001 2.622099 3.604800 2.480800 13 H 3.540269 4.601045 3.255222 4.205678 3.041267 14 H 3.889250 4.964171 3.513135 4.404941 3.346440 6 7 8 9 10 6 H 0.000000 7 C 2.120925 0.000000 8 H 2.452037 1.094618 0.000000 9 C 3.954755 2.556723 3.552179 0.000000 10 H 4.134567 2.835592 3.794259 1.140646 0.000000 11 H 5.031394 3.588804 4.519081 1.101985 1.724547 12 C 3.474481 1.471580 2.185934 1.595900 1.962575 13 H 3.952215 2.060448 2.567701 2.158759 1.883100 14 H 4.244780 2.159287 2.450626 2.354707 2.863271 11 12 13 14 11 H 0.000000 12 C 2.415694 0.000000 13 H 2.852846 1.139396 0.000000 14 H 2.833081 1.103238 1.729939 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 -1.404964 0.401294 0.035547 2 1 0 -2.438420 0.764083 0.035401 3 6 0 -1.119342 -0.903403 -0.102448 4 1 0 -1.908867 -1.641256 -0.276554 5 6 0 -0.369638 1.383698 0.060274 6 1 0 -0.688597 2.431963 0.080569 7 6 0 0.926759 1.066012 -0.071505 8 1 0 1.675126 1.851531 -0.216743 9 6 0 0.269676 -1.403962 -0.005905 10 1 0 0.337274 -1.432741 1.132372 11 1 0 0.372693 -2.475731 -0.240574 12 6 0 1.435270 -0.314737 -0.049225 13 1 0 1.909150 -0.406621 0.982870 14 1 0 2.315072 -0.464641 -0.697770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1761656 4.9634837 2.6178914 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 131.6709093386 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967211 -0.002186 -0.000209 -0.253965 Ang= -29.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.666180219475E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0033 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 -0.009721261 0.009380370 -0.001457880 2 1 -0.000182742 0.002871075 -0.003644146 3 6 -0.013362428 -0.013933605 0.006933510 4 1 -0.000511570 0.004079632 0.001842308 5 6 0.003455030 -0.013358875 -0.003475222 6 1 0.002792393 -0.001663587 -0.004219047 7 6 -0.008425034 -0.003006102 0.000327576 8 1 0.004044392 -0.004007794 0.001165569 9 6 0.061731695 -0.008977189 -0.017660415 10 1 0.001428765 0.019630945 0.006600380 11 1 -0.015007761 -0.021942203 0.006676182 12 6 -0.006402951 0.033754486 0.002337449 13 1 -0.000740028 -0.001946847 0.003004319 14 1 -0.019098500 -0.000880305 0.001569416 ------------------------------------------------------------------- Cartesian Forces: Max 0.061731695 RMS 0.013753527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036511137 RMS 0.007967526 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 3 4 DE= -5.50D-02 DEPred=-5.34D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 8.4853D-01 1.9990D+00 Trust test= 1.03D+00 RLast= 6.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00798 0.01282 0.01365 0.01488 Eigenvalues --- 0.01974 0.01998 0.03034 0.03823 0.06753 Eigenvalues --- 0.06892 0.08886 0.11961 0.13089 0.15876 Eigenvalues --- 0.15955 0.15990 0.16051 0.16159 0.21734 Eigenvalues --- 0.21890 0.21969 0.27855 0.28000 0.32781 Eigenvalues --- 0.36271 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37450 0.43590 0.49054 0.51354 Eigenvalues --- 0.54421 RFO step: Lambda=-3.11768180D-02 EMin= 7.41748885D-03 Quartic linear search produced a step of 0.61570. Iteration 1 RMS(Cart)= 0.10043075 RMS(Int)= 0.01892657 Iteration 2 RMS(Cart)= 0.01511953 RMS(Int)= 0.01005864 Iteration 3 RMS(Cart)= 0.00035735 RMS(Int)= 0.01005189 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.01005188 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.01005188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06979 0.00437 0.01620 0.00098 0.01718 2.08696 R2 2.53734 0.00604 -0.00510 0.02147 0.01435 2.55170 R3 2.69750 0.01719 -0.08174 0.15511 0.06919 2.76669 R4 2.06844 0.00347 0.01508 -0.00143 0.01365 2.08209 R5 2.79606 -0.00168 -0.01818 0.01223 -0.00315 2.79291 R6 2.07096 0.00502 0.01624 0.00316 0.01940 2.09036 R7 2.53458 0.00593 -0.00949 0.02428 0.01284 2.54742 R8 2.06853 0.00519 0.01524 0.00462 0.01986 2.08838 R9 2.78088 0.00611 -0.05037 0.07196 0.02278 2.80367 R10 2.15551 0.01069 0.11282 -0.04163 0.07119 2.22670 R11 2.08245 0.00244 0.01646 -0.00743 0.00903 2.09148 R12 3.01581 -0.03651 -0.07722 -0.10978 -0.18327 2.83254 R13 2.15315 -0.00021 -0.00983 -0.00908 -0.01891 2.13424 R14 2.08482 0.00652 0.00991 0.01090 0.02081 2.10562 A1 2.12064 0.00220 0.02177 -0.01185 0.01113 2.13176 A2 2.04474 0.00290 -0.00871 0.02412 0.01641 2.06115 A3 2.11324 -0.00532 -0.01466 -0.01209 -0.02991 2.08333 A4 2.11522 0.00148 0.00728 0.00552 0.00945 2.12467 A5 2.11966 0.00123 0.00899 -0.00255 0.01329 2.13295 A6 2.04820 -0.00271 -0.01633 -0.00307 -0.02300 2.02520 A7 2.03480 0.00431 -0.01119 0.03412 0.02392 2.05871 A8 2.13688 -0.00804 -0.00836 -0.03364 -0.04535 2.09153 A9 2.10563 0.00347 0.01722 -0.00038 0.01813 2.12376 A10 2.09888 0.00190 0.00606 0.00649 0.01180 2.11069 A11 2.15886 -0.00115 0.01669 -0.02065 -0.00250 2.15637 A12 2.02538 -0.00075 -0.02279 0.01411 -0.00943 2.01595 A13 1.70044 0.00100 0.01770 0.05961 0.06894 1.76938 A14 1.98547 0.00883 0.04604 0.01622 0.00886 1.99433 A15 2.04090 0.00475 -0.01071 0.02109 -0.00789 2.03301 A16 1.75425 -0.00196 -0.01760 0.02515 0.03081 1.78506 A17 1.57182 0.01633 0.12697 0.10838 0.24066 1.81248 A18 2.20154 -0.01930 -0.06691 -0.10617 -0.18432 2.01722 A19 1.96971 0.00670 -0.00335 0.03826 0.03798 2.00768 A20 1.80606 0.00172 0.02966 0.03840 0.05894 1.86499 A21 1.97595 0.00078 0.01368 -0.02497 -0.02010 1.95585 A22 1.79685 0.00084 0.02733 0.00962 0.03470 1.83155 A23 2.10095 -0.01221 -0.05785 -0.07125 -0.13503 1.96592 A24 1.76182 0.00420 0.01827 0.03552 0.05782 1.81965 D1 0.06118 0.00281 0.01802 0.01921 0.03884 0.10002 D2 -3.06458 0.00320 0.02628 0.02687 0.05286 -3.01172 D3 -2.97493 0.00511 0.04052 0.01576 0.06213 -2.91280 D4 0.18249 0.00550 0.04878 0.02342 0.07616 0.25865 D5 0.00330 0.00079 0.00321 0.01536 0.01933 0.02264 D6 -3.02255 0.00305 0.03136 0.01417 0.04627 -2.97627 D7 3.04384 -0.00143 -0.01718 0.01668 -0.00318 3.04065 D8 0.01799 0.00083 0.01098 0.01549 0.02375 0.04174 D9 1.41306 0.01013 0.07440 0.09082 0.16758 1.58064 D10 -3.03796 0.01065 0.07327 0.15237 0.24107 -2.79689 D11 -0.22519 -0.00970 -0.07739 -0.06642 -0.14722 -0.37241 D12 -1.71328 0.01047 0.08231 0.09812 0.18059 -1.53269 D13 0.11888 0.01099 0.08118 0.15967 0.25408 0.37297 D14 2.93165 -0.00935 -0.06948 -0.05912 -0.13421 2.79744 D15 2.96122 -0.00410 -0.04508 -0.01318 -0.05862 2.90260 D16 -0.16767 -0.00382 -0.03891 -0.00798 -0.04975 -0.21742 D17 -0.06005 -0.00177 -0.01468 -0.01652 -0.03080 -0.09085 D18 3.09425 -0.00148 -0.00851 -0.01132 -0.02193 3.07232 D19 0.10547 0.00147 0.00698 -0.02579 -0.01493 0.09055 D20 -1.82413 -0.00322 -0.03857 -0.07355 -0.11038 -1.93451 D21 2.56754 -0.00930 -0.07885 -0.12521 -0.20170 2.36584 D22 -3.02391 0.00172 0.01288 -0.02075 -0.00664 -3.03055 D23 1.32967 -0.00296 -0.03267 -0.06851 -0.10209 1.22758 D24 -0.56184 -0.00905 -0.07295 -0.12018 -0.19341 -0.75525 D25 0.08213 0.00556 0.04802 0.06351 0.10847 0.19060 D26 2.01745 0.01074 0.09496 0.12878 0.21726 2.23471 D27 -2.32600 0.01082 0.11273 0.14644 0.24621 -2.07979 D28 -1.63472 -0.00432 -0.03814 -0.06078 -0.10285 -1.73757 D29 0.30060 0.00086 0.00880 0.00448 0.00593 0.30654 D30 2.24033 0.00095 0.02657 0.02214 0.03488 2.27522 D31 2.84904 -0.01082 -0.11654 -0.15535 -0.24332 2.60572 D32 -1.49882 -0.00564 -0.06959 -0.09009 -0.13454 -1.63336 D33 0.44091 -0.00555 -0.05182 -0.07243 -0.10559 0.33532 Item Value Threshold Converged? Maximum Force 0.036511 0.000450 NO RMS Force 0.007968 0.000300 NO Maximum Displacement 0.418142 0.001800 NO RMS Displacement 0.106800 0.001200 NO Predicted change in Energy=-3.323494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.752493 1.828495 -0.005518 2 1 0 -4.080845 2.236710 -0.977725 3 6 0 -4.149974 2.362852 1.169122 4 1 0 -4.894430 3.173825 1.214483 5 6 0 -2.992439 0.577167 -0.004414 6 1 0 -2.762888 0.109013 -0.979993 7 6 0 -2.739254 -0.052718 1.160208 8 1 0 -2.371510 -1.094769 1.174217 9 6 0 -3.589005 1.924031 2.464138 10 1 0 -2.681444 2.665345 2.587503 11 1 0 -4.217607 2.173757 3.340165 12 6 0 -2.950817 0.568027 2.491032 13 1 0 -1.928336 0.736300 2.940185 14 1 0 -3.451957 -0.127820 3.202514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104373 0.000000 3 C 1.350299 2.151660 0.000000 4 H 2.145306 2.519104 1.101794 0.000000 5 C 1.464071 2.210440 2.430174 3.441790 0.000000 6 H 2.210325 2.502820 3.409178 4.330389 1.106171 7 C 2.434036 3.407654 2.797354 3.880504 1.348037 8 H 3.441564 4.318730 3.888201 4.958593 2.137778 9 C 2.476905 3.490859 1.477944 2.197217 2.874662 10 H 2.927665 3.853946 2.063950 2.653496 3.342939 11 H 3.395458 4.320514 2.180312 2.444739 3.903376 12 C 2.909335 4.011701 2.531171 3.492477 2.495811 13 H 3.632851 4.715352 3.273838 4.209192 3.135013 14 H 3.769477 4.843645 3.290191 4.115077 3.315501 6 7 8 9 10 6 H 0.000000 7 C 2.146433 0.000000 8 H 2.498577 1.105126 0.000000 9 C 3.979798 2.515918 3.501334 0.000000 10 H 4.389589 3.070567 4.028883 1.178317 0.000000 11 H 5.004311 3.448902 4.333897 1.106764 1.779874 12 C 3.506284 1.483636 2.198747 1.498918 2.116746 13 H 4.056817 2.109136 2.582220 2.096460 2.100660 14 H 4.245499 2.164393 2.493260 2.184965 2.962043 11 12 13 14 11 H 0.000000 12 C 2.214532 0.000000 13 H 2.732586 1.129390 0.000000 14 H 2.429490 1.114249 1.771142 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 -1.345519 -0.615101 0.033554 2 1 0 -2.365331 -1.038134 0.007708 3 6 0 -0.245481 -1.381890 -0.125380 4 1 0 -0.316461 -2.451329 -0.380743 5 6 0 -1.204272 0.841241 0.084751 6 1 0 -2.126716 1.450874 0.117308 7 6 0 0.010551 1.403268 -0.075043 8 1 0 0.114624 2.487113 -0.264124 9 6 0 1.119954 -0.850318 0.067852 10 1 0 1.295486 -1.070779 1.211975 11 1 0 1.914693 -1.452482 -0.412475 12 6 0 1.279980 0.636144 -0.039738 13 1 0 1.820067 0.939949 0.904470 14 1 0 1.972371 0.934718 -0.860103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1818275 4.9867152 2.6443054 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 131.6174295395 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938417 -0.002988 -0.002824 -0.345479 Ang= -40.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.385531396964E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000726354 -0.010118698 0.005783070 2 1 0.002075892 -0.002121162 0.003682993 3 6 -0.005283506 -0.004220596 -0.006813999 4 1 0.003400642 0.001391884 -0.000807558 5 6 -0.009923674 0.005398590 0.003258488 6 1 -0.000456866 0.003623096 0.004185339 7 6 -0.002121538 -0.001704495 -0.003813455 8 1 0.002607008 0.004063907 0.000315616 9 6 0.029036975 0.035559401 -0.007505304 10 1 -0.015751878 -0.008783793 0.000595867 11 1 -0.010009811 -0.007441874 0.001881090 12 6 0.009325414 -0.007013730 -0.000095232 13 1 0.003503087 -0.004814368 0.000787546 14 1 -0.007128099 -0.003818162 -0.001454461 ------------------------------------------------------------------- Cartesian Forces: Max 0.035559401 RMS 0.008954825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017596127 RMS 0.004320520 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.81D-02 DEPred=-3.32D-02 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-01 DXNew= 1.4270D+00 2.5909D+00 Trust test= 8.44D-01 RLast= 8.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.00794 0.01318 0.01367 0.01499 Eigenvalues --- 0.01991 0.02039 0.03633 0.04227 0.06441 Eigenvalues --- 0.06966 0.09653 0.10953 0.12195 0.15800 Eigenvalues --- 0.15883 0.15964 0.16008 0.16153 0.21513 Eigenvalues --- 0.21806 0.21953 0.27845 0.28098 0.34856 Eigenvalues --- 0.36173 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37427 0.37708 0.43348 0.50930 0.52434 Eigenvalues --- 0.55592 RFO step: Lambda=-9.46679367D-03 EMin= 7.61926580D-03 Quartic linear search produced a step of 0.12831. Iteration 1 RMS(Cart)= 0.05485459 RMS(Int)= 0.00359915 Iteration 2 RMS(Cart)= 0.00291485 RMS(Int)= 0.00202082 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00202079 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00202079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08696 -0.00464 0.00220 -0.01384 -0.01163 2.07533 R2 2.55170 -0.00901 0.00184 -0.01833 -0.01653 2.53517 R3 2.76669 -0.01280 0.00888 -0.04896 -0.04089 2.72581 R4 2.08209 -0.00131 0.00175 -0.00446 -0.00271 2.07938 R5 2.79291 -0.00079 -0.00040 0.00378 0.00423 2.79714 R6 2.09036 -0.00532 0.00249 -0.01576 -0.01327 2.07709 R7 2.54742 -0.00646 0.00165 -0.01405 -0.01313 2.53429 R8 2.08838 -0.00296 0.00255 -0.00918 -0.00663 2.08176 R9 2.80367 -0.00405 0.00292 -0.01122 -0.00838 2.79529 R10 2.22670 -0.01760 0.00913 -0.05477 -0.04564 2.18106 R11 2.09148 0.00549 0.00116 0.01435 0.01551 2.10699 R12 2.83254 0.01483 -0.02352 0.03669 0.01388 2.84642 R13 2.13424 0.00277 -0.00243 0.00625 0.00382 2.13806 R14 2.10562 0.00466 0.00267 0.01146 0.01413 2.11975 A1 2.13176 -0.00114 0.00143 -0.00031 0.00030 2.13207 A2 2.06115 -0.00310 0.00211 -0.01003 -0.00876 2.05239 A3 2.08333 0.00427 -0.00384 0.01897 0.01424 2.09758 A4 2.12467 0.00062 0.00121 -0.00272 -0.00239 2.12228 A5 2.13295 -0.00212 0.00171 -0.00323 0.00027 2.13322 A6 2.02520 0.00150 -0.00295 0.00590 0.00203 2.02724 A7 2.05871 -0.00327 0.00307 -0.01025 -0.00777 2.05094 A8 2.09153 0.00439 -0.00582 0.01901 0.01144 2.10297 A9 2.12376 -0.00110 0.00233 0.00197 0.00371 2.12748 A10 2.11069 0.00105 0.00151 0.00321 0.00481 2.11550 A11 2.15637 -0.00136 -0.00032 -0.00389 -0.00439 2.15197 A12 2.01595 0.00031 -0.00121 0.00084 -0.00029 2.01565 A13 1.76938 0.00227 0.00885 0.05978 0.06691 1.83629 A14 1.99433 0.00017 0.00114 -0.02252 -0.03289 1.96144 A15 2.03301 -0.00264 -0.00101 -0.00578 -0.01134 2.02167 A16 1.78506 0.00128 0.00395 0.04413 0.05244 1.83750 A17 1.81248 0.00322 0.03088 0.00967 0.04052 1.85300 A18 2.01722 -0.00228 -0.02365 -0.05085 -0.07961 1.93761 A19 2.00768 -0.00306 0.00487 -0.00266 0.00244 2.01012 A20 1.86499 -0.00045 0.00756 0.00451 0.01070 1.87570 A21 1.95585 -0.00167 -0.00258 -0.02867 -0.03251 1.92334 A22 1.83155 0.00401 0.00445 0.01902 0.02315 1.85470 A23 1.96592 0.00149 -0.01733 -0.00799 -0.02690 1.93902 A24 1.81965 0.00038 0.00742 0.02375 0.03203 1.85168 D1 0.10002 0.00084 0.00498 0.00367 0.00899 0.10900 D2 -3.01172 0.00110 0.00678 0.00560 0.01247 -2.99924 D3 -2.91280 0.00081 0.00797 -0.07539 -0.06699 -2.97979 D4 0.25865 0.00106 0.00977 -0.07347 -0.06350 0.19515 D5 0.02264 0.00058 0.00248 0.02458 0.02722 0.04986 D6 -2.97627 0.00055 0.00594 -0.05848 -0.05230 -3.02858 D7 3.04065 0.00072 -0.00041 0.10106 0.10036 3.14102 D8 0.04174 0.00070 0.00305 0.01800 0.02084 0.06258 D9 1.58064 0.00297 0.02150 0.09484 0.11711 1.69775 D10 -2.79689 0.00576 0.03093 0.17031 0.20181 -2.59508 D11 -0.37241 -0.00117 -0.01889 0.04879 0.03006 -0.34235 D12 -1.53269 0.00322 0.02317 0.09680 0.12049 -1.41220 D13 0.37297 0.00601 0.03260 0.17226 0.20519 0.57815 D14 2.79744 -0.00092 -0.01722 0.05074 0.03344 2.83089 D15 2.90260 -0.00078 -0.00752 0.07823 0.07124 2.97384 D16 -0.21742 -0.00066 -0.00638 0.06831 0.06212 -0.15529 D17 -0.09085 -0.00066 -0.00395 -0.00707 -0.01093 -0.10177 D18 3.07232 -0.00053 -0.00281 -0.01698 -0.02004 3.05228 D19 0.09055 -0.00126 -0.00192 -0.09390 -0.09526 -0.00472 D20 -1.93451 -0.00420 -0.01416 -0.11899 -0.13298 -2.06749 D21 2.36584 -0.00355 -0.02588 -0.13535 -0.16038 2.20545 D22 -3.03055 -0.00115 -0.00085 -0.10336 -0.10396 -3.13451 D23 1.22758 -0.00409 -0.01310 -0.12844 -0.14167 1.08591 D24 -0.75525 -0.00344 -0.02482 -0.14480 -0.16908 -0.92434 D25 0.19060 0.00158 0.01392 0.03368 0.04664 0.23724 D26 2.23471 0.00204 0.02788 0.05036 0.07702 2.31173 D27 -2.07979 0.00544 0.03159 0.08538 0.11488 -1.96492 D28 -1.73757 -0.00197 -0.01320 -0.04174 -0.05593 -1.79350 D29 0.30654 -0.00152 0.00076 -0.02506 -0.02555 0.28099 D30 2.27522 0.00188 0.00448 0.00996 0.01231 2.28753 D31 2.60572 -0.00445 -0.03122 -0.07755 -0.10420 2.50152 D32 -1.63336 -0.00399 -0.01726 -0.06087 -0.07382 -1.70718 D33 0.33532 -0.00059 -0.01355 -0.02585 -0.03596 0.29936 Item Value Threshold Converged? Maximum Force 0.017596 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 0.169403 0.001800 NO RMS Displacement 0.055321 0.001200 NO Predicted change in Energy=-6.574611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796948 1.788579 0.002724 2 1 0 -4.126520 2.182254 -0.968092 3 6 0 -4.126067 2.378887 1.161596 4 1 0 -4.825606 3.227475 1.198094 5 6 0 -3.039909 0.560773 0.003639 6 1 0 -2.794827 0.114700 -0.970570 7 6 0 -2.719541 -0.040259 1.158904 8 1 0 -2.281866 -1.051084 1.174277 9 6 0 -3.542528 1.958331 2.455254 10 1 0 -2.676337 2.695625 2.650728 11 1 0 -4.248482 2.102091 3.306207 12 6 0 -2.935015 0.580319 2.484232 13 1 0 -1.922200 0.690763 2.976265 14 1 0 -3.527153 -0.108240 3.142657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098218 0.000000 3 C 1.341553 2.138746 0.000000 4 H 2.134822 2.504710 1.100358 0.000000 5 C 1.442435 2.180410 2.413740 3.424432 0.000000 6 H 2.180234 2.459307 3.383027 4.303084 1.099149 7 C 2.417066 3.382790 2.798319 3.887818 1.341086 8 H 3.425157 4.294993 3.894347 4.977675 2.131456 9 C 2.471527 3.480012 1.480181 2.199424 2.866393 10 H 3.015033 3.932231 2.102274 2.648087 3.420067 11 H 3.348905 4.276790 2.165861 2.458394 3.839696 12 C 2.891487 3.988034 2.530378 3.497987 2.482886 13 H 3.682639 4.758311 3.316597 4.245770 3.178471 14 H 3.678300 4.743823 3.235598 4.073609 3.246293 6 7 8 9 10 6 H 0.000000 7 C 2.136431 0.000000 8 H 2.494504 1.101618 0.000000 9 C 3.961603 2.520355 3.505246 0.000000 10 H 4.448484 3.116483 4.046399 1.154166 0.000000 11 H 4.934942 3.396797 4.284299 1.114971 1.803767 12 C 3.488855 1.479202 2.191817 1.506262 2.137558 13 H 4.082994 2.114935 2.531907 2.122179 2.166603 14 H 4.183854 2.142927 2.512810 2.177951 2.971117 11 12 13 14 11 H 0.000000 12 C 2.171780 0.000000 13 H 2.740857 1.131411 0.000000 14 H 2.330799 1.121724 1.800546 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 -1.336398 -0.607541 0.005522 2 1 0 -2.352891 -1.023171 -0.003176 3 6 0 -0.246817 -1.383375 -0.097728 4 1 0 -0.324391 -2.462685 -0.297382 5 6 0 -1.201758 0.827248 0.067734 6 1 0 -2.123262 1.420508 0.151413 7 6 0 0.003705 1.403276 -0.048730 8 1 0 0.106580 2.494401 -0.160210 9 6 0 1.121628 -0.851322 0.089923 10 1 0 1.395198 -1.098197 1.183682 11 1 0 1.875395 -1.390125 -0.530308 12 6 0 1.271144 0.640640 -0.053334 13 1 0 1.878142 0.985265 0.837103 14 1 0 1.876205 0.900453 -0.961444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2056881 5.0251885 2.6591751 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 131.8453073595 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000007 -0.004570 -0.001739 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.314390342030E-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 -0.002055064 0.002741343 -0.001637108 2 1 -0.001743225 -0.000209571 -0.000857779 3 6 -0.003911319 0.002451197 0.003500714 4 1 0.002063749 0.001654241 0.000088757 5 6 0.001081066 -0.003658170 -0.002719929 6 1 -0.000475738 -0.000933381 -0.000625308 7 6 0.001649355 -0.005116812 0.001157444 8 1 0.002326485 0.001247694 0.000173301 9 6 0.012866106 0.018720737 0.000039538 10 1 -0.010816583 -0.004942320 -0.001224330 11 1 -0.004963224 -0.001352826 -0.000046207 12 6 0.006832258 -0.005589481 0.003443604 13 1 -0.000697964 -0.004150138 0.000129238 14 1 -0.002155903 -0.000862512 -0.001421935 ------------------------------------------------------------------- Cartesian Forces: Max 0.018720737 RMS 0.004679735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013438703 RMS 0.002673498 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.11D-03 DEPred=-6.57D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 2.4000D+00 1.7123D+00 Trust test= 1.08D+00 RLast= 5.71D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00770 0.01305 0.01357 0.01485 Eigenvalues --- 0.01881 0.02037 0.03551 0.04380 0.06362 Eigenvalues --- 0.06884 0.09735 0.10519 0.11724 0.15734 Eigenvalues --- 0.15965 0.15993 0.16022 0.16095 0.21589 Eigenvalues --- 0.21793 0.21946 0.27863 0.28148 0.34337 Eigenvalues --- 0.36162 0.36681 0.37221 0.37230 0.37230 Eigenvalues --- 0.37287 0.38675 0.43639 0.47733 0.51161 Eigenvalues --- 0.61391 RFO step: Lambda=-3.31614359D-03 EMin= 7.60681002D-03 Quartic linear search produced a step of 0.56807. Iteration 1 RMS(Cart)= 0.07147836 RMS(Int)= 0.00346839 Iteration 2 RMS(Cart)= 0.00360640 RMS(Int)= 0.00129375 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00129373 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00121 -0.00661 0.00853 0.00192 2.07725 R2 2.53517 0.00416 -0.00939 0.01534 0.00612 2.54129 R3 2.72581 0.00751 -0.02323 0.03785 0.01407 2.73988 R4 2.07938 -0.00003 -0.00154 0.00109 -0.00045 2.07892 R5 2.79714 0.00009 0.00240 0.00351 0.00662 2.80376 R6 2.07709 0.00083 -0.00754 0.00735 -0.00019 2.07691 R7 2.53429 0.00422 -0.00746 0.01282 0.00462 2.53891 R8 2.08176 -0.00022 -0.00376 0.00118 -0.00259 2.07917 R9 2.79529 0.00247 -0.00476 0.00932 0.00433 2.79962 R10 2.18106 -0.01148 -0.02593 -0.02398 -0.04990 2.13115 R11 2.10699 0.00293 0.00881 0.00771 0.01652 2.12351 R12 2.84642 0.01344 0.00788 0.02739 0.03582 2.88224 R13 2.13806 -0.00097 0.00217 -0.00958 -0.00741 2.13064 R14 2.11975 0.00083 0.00802 -0.00231 0.00571 2.12546 A1 2.13207 -0.00073 0.00017 -0.00446 -0.00423 2.12784 A2 2.05239 -0.00023 -0.00498 0.00024 -0.00468 2.04771 A3 2.09758 0.00094 0.00809 0.00390 0.00995 2.10752 A4 2.12228 0.00062 -0.00136 0.00207 0.00066 2.12295 A5 2.13322 -0.00032 0.00015 0.00613 0.00606 2.13928 A6 2.02724 -0.00029 0.00116 -0.00741 -0.00630 2.02094 A7 2.05094 0.00007 -0.00441 0.00230 -0.00184 2.04911 A8 2.10297 0.00034 0.00650 0.00048 0.00378 2.10674 A9 2.12748 -0.00044 0.00211 -0.00265 -0.00026 2.12722 A10 2.11550 0.00073 0.00273 0.00282 0.00647 2.12196 A11 2.15197 -0.00088 -0.00250 -0.00062 -0.00522 2.14675 A12 2.01565 0.00015 -0.00017 -0.00252 -0.00179 2.01386 A13 1.83629 -0.00029 0.03801 0.01424 0.05186 1.88815 A14 1.96144 -0.00224 -0.01868 -0.03088 -0.05523 1.90621 A15 2.02167 -0.00009 -0.00644 0.00413 -0.00647 2.01520 A16 1.83750 0.00015 0.02979 0.00668 0.03905 1.87655 A17 1.85300 0.00223 0.02302 0.00542 0.02801 1.88100 A18 1.93761 0.00054 -0.04522 0.00409 -0.04551 1.89210 A19 2.01012 0.00006 0.00139 0.00666 0.00647 2.01659 A20 1.87570 -0.00101 0.00608 0.00640 0.01221 1.88791 A21 1.92334 -0.00136 -0.01847 -0.01242 -0.03124 1.89210 A22 1.85470 0.00253 0.01315 0.00704 0.02039 1.87509 A23 1.93902 0.00021 -0.01528 -0.00900 -0.02496 1.91407 A24 1.85168 -0.00035 0.01820 0.00262 0.02130 1.87298 D1 0.10900 -0.00063 0.00510 -0.05506 -0.05003 0.05897 D2 -2.99924 -0.00084 0.00709 -0.08421 -0.07747 -3.07671 D3 -2.97979 -0.00008 -0.03805 -0.04770 -0.08595 -3.06574 D4 0.19515 -0.00029 -0.03607 -0.07685 -0.11339 0.08176 D5 0.04986 0.00037 0.01546 0.01286 0.02817 0.07803 D6 -3.02858 0.00086 -0.02971 0.01070 -0.01932 -3.04789 D7 3.14102 -0.00017 0.05701 0.00568 0.06247 -3.07969 D8 0.06258 0.00031 0.01184 0.00352 0.01499 0.07757 D9 1.69775 0.00279 0.06653 0.08833 0.15574 1.85349 D10 -2.59508 0.00172 0.11464 0.08951 0.20298 -2.39211 D11 -0.34235 0.00027 0.01708 0.06965 0.08722 -0.25513 D12 -1.41220 0.00257 0.06845 0.06051 0.12968 -1.28252 D13 0.57815 0.00150 0.11656 0.06170 0.17692 0.75507 D14 2.83089 0.00006 0.01900 0.04183 0.06116 2.89205 D15 2.97384 0.00015 0.04047 0.04590 0.08673 3.06058 D16 -0.15529 0.00059 0.03529 0.07789 0.11342 -0.04187 D17 -0.10177 0.00063 -0.00621 0.04345 0.03713 -0.06464 D18 3.05228 0.00108 -0.01138 0.07544 0.06382 3.11610 D19 -0.00472 -0.00067 -0.05412 -0.07842 -0.13226 -0.13698 D20 -2.06749 -0.00318 -0.07554 -0.09585 -0.17121 -2.23870 D21 2.20545 -0.00150 -0.09111 -0.09604 -0.18664 2.01882 D22 -3.13451 -0.00025 -0.05906 -0.04815 -0.10715 3.04152 D23 1.08591 -0.00277 -0.08048 -0.06558 -0.14611 0.93980 D24 -0.92434 -0.00108 -0.09605 -0.06577 -0.16153 -1.08587 D25 0.23724 0.00057 0.02649 0.00751 0.03326 0.27050 D26 2.31173 0.00110 0.04375 0.02438 0.06745 2.37917 D27 -1.96492 0.00221 0.06526 0.02693 0.09121 -1.87371 D28 -1.79350 -0.00054 -0.03177 -0.01626 -0.04850 -1.84200 D29 0.28099 -0.00001 -0.01451 0.00061 -0.01431 0.26668 D30 2.28753 0.00110 0.00699 0.00316 0.00946 2.29699 D31 2.50152 -0.00220 -0.05919 -0.02908 -0.08655 2.41497 D32 -1.70718 -0.00167 -0.04194 -0.01221 -0.05236 -1.75954 D33 0.29936 -0.00056 -0.02043 -0.00966 -0.02860 0.27077 Item Value Threshold Converged? Maximum Force 0.013439 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.248696 0.001800 NO RMS Displacement 0.071575 0.001200 NO Predicted change in Energy=-3.134465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840018 1.763790 0.007958 2 1 0 -4.221525 2.124667 -0.957719 3 6 0 -4.083295 2.417573 1.157677 4 1 0 -4.721367 3.313222 1.188295 5 6 0 -3.073680 0.532997 0.002848 6 1 0 -2.856710 0.076220 -0.972955 7 6 0 -2.666711 -0.026598 1.154503 8 1 0 -2.150261 -0.997944 1.172198 9 6 0 -3.509463 1.989042 2.457060 10 1 0 -2.690020 2.712112 2.735484 11 1 0 -4.302118 2.054101 3.250912 12 6 0 -2.918005 0.583378 2.481004 13 1 0 -1.936974 0.639035 3.033912 14 1 0 -3.592851 -0.101381 3.064738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099232 0.000000 3 C 1.344794 2.140047 0.000000 4 H 2.137922 2.503574 1.100118 0.000000 5 C 1.449880 2.184869 2.429934 3.442355 0.000000 6 H 2.185630 2.461522 3.395002 4.315800 1.099051 7 C 2.428313 3.392178 2.825012 3.921371 1.343532 8 H 3.440626 4.310148 3.924614 5.019661 2.136319 9 C 2.481553 3.490866 1.483685 2.198165 2.886716 10 H 3.108248 4.041082 2.125428 2.623261 3.516111 11 H 3.288551 4.209993 2.135797 2.452660 3.791138 12 C 2.891269 3.987424 2.544282 3.517849 2.483552 13 H 3.747406 4.833156 3.360083 4.279069 3.238934 14 H 3.589409 4.640116 3.197272 4.056366 3.169723 6 7 8 9 10 6 H 0.000000 7 C 2.138399 0.000000 8 H 2.500915 1.100249 0.000000 9 C 3.981203 2.543559 3.524257 0.000000 10 H 4.552827 3.162369 4.061985 1.127757 0.000000 11 H 4.882854 3.376210 4.273934 1.123715 1.815903 12 C 3.491533 1.481494 2.191572 1.525217 2.155979 13 H 4.149417 2.123149 2.488207 2.151279 2.225711 14 H 4.108091 2.124223 2.542951 2.178553 2.973088 11 12 13 14 11 H 0.000000 12 C 2.161377 0.000000 13 H 2.764671 1.127487 0.000000 14 H 2.276800 1.124748 1.814137 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 -1.297174 -0.687753 -0.021688 2 1 0 -2.288134 -1.161227 -0.067851 3 6 0 -0.162602 -1.409235 -0.047749 4 1 0 -0.176566 -2.502274 -0.171564 5 6 0 -1.253793 0.759784 0.048361 6 1 0 -2.212493 1.291400 0.127051 7 6 0 -0.081454 1.414221 -0.000761 8 1 0 -0.035651 2.513257 -0.024617 9 6 0 1.179435 -0.792764 0.094456 10 1 0 1.571318 -1.036273 1.123518 11 1 0 1.880004 -1.255371 -0.652493 12 6 0 1.226401 0.722264 -0.075159 13 1 0 1.888367 1.133077 0.739863 14 1 0 1.708280 0.978315 -1.058667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1281042 5.0223952 2.6344202 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 131.5933415590 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999523 0.000250 -0.005494 -0.030393 Ang= 3.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.283395119662E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0014 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 0.000601758 0.000691194 0.002848636 2 1 -0.000902658 -0.000245943 -0.000155087 3 6 0.001364999 -0.003359993 -0.000931020 4 1 0.001463040 0.001007265 -0.000207842 5 6 0.000277669 0.001090751 0.001753004 6 1 -0.000485470 -0.000583289 -0.000424731 7 6 -0.002471806 0.000768146 -0.001381577 8 1 0.001607224 0.000496934 -0.000311783 9 6 0.000438805 -0.003376288 -0.000679805 10 1 -0.002743001 0.001248600 -0.000503492 11 1 0.000458322 0.001392266 -0.000163147 12 6 0.001467872 0.002973207 0.000099578 13 1 -0.001457111 -0.002294610 0.000313137 14 1 0.000380356 0.000191760 -0.000255870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376288 RMS 0.001431012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003505945 RMS 0.000893622 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 Update second derivatives using D2CorX and points 6 7 DE= -3.10D-03 DEPred=-3.13D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 2.8798D+00 1.8264D+00 Trust test= 9.89D-01 RLast= 6.09D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.00764 0.01325 0.01346 0.01484 Eigenvalues --- 0.01817 0.02042 0.03876 0.04472 0.06330 Eigenvalues --- 0.06806 0.09864 0.10259 0.11309 0.15937 Eigenvalues --- 0.15996 0.16000 0.16094 0.16536 0.21753 Eigenvalues --- 0.21951 0.22019 0.28140 0.28190 0.33615 Eigenvalues --- 0.36172 0.36833 0.37221 0.37230 0.37231 Eigenvalues --- 0.37290 0.38685 0.43103 0.46996 0.51340 Eigenvalues --- 0.63617 RFO step: Lambda=-6.81104425D-04 EMin= 6.83782289D-03 Quartic linear search produced a step of 0.19115. Iteration 1 RMS(Cart)= 0.03289670 RMS(Int)= 0.00074922 Iteration 2 RMS(Cart)= 0.00083948 RMS(Int)= 0.00021871 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07725 0.00037 0.00037 0.00127 0.00163 2.07888 R2 2.54129 -0.00351 0.00117 -0.00738 -0.00623 2.53506 R3 2.73988 -0.00186 0.00269 -0.00673 -0.00412 2.73575 R4 2.07892 -0.00003 -0.00009 -0.00002 -0.00011 2.07882 R5 2.80376 -0.00205 0.00127 -0.00704 -0.00571 2.79805 R6 2.07691 0.00052 -0.00004 0.00185 0.00182 2.07872 R7 2.53891 -0.00184 0.00088 -0.00410 -0.00329 2.53562 R8 2.07917 0.00031 -0.00049 0.00125 0.00076 2.07993 R9 2.79962 0.00021 0.00083 0.00120 0.00203 2.80165 R10 2.13115 -0.00132 -0.00954 0.00012 -0.00942 2.12173 R11 2.12351 -0.00036 0.00316 -0.00190 0.00126 2.12477 R12 2.88224 -0.00084 0.00685 -0.01349 -0.00654 2.87570 R13 2.13064 -0.00123 -0.00142 -0.00616 -0.00757 2.12307 R14 2.12546 -0.00048 0.00109 -0.00207 -0.00098 2.12449 A1 2.12784 -0.00009 -0.00081 -0.00027 -0.00088 2.12695 A2 2.04771 0.00017 -0.00089 0.00219 0.00149 2.04920 A3 2.10752 -0.00008 0.00190 -0.00175 -0.00049 2.10703 A4 2.12295 -0.00057 0.00013 -0.00327 -0.00303 2.11992 A5 2.13928 0.00130 0.00116 0.00751 0.00816 2.14745 A6 2.02094 -0.00074 -0.00120 -0.00437 -0.00545 2.01549 A7 2.04911 0.00010 -0.00035 0.00169 0.00153 2.05064 A8 2.10674 -0.00019 0.00072 -0.00254 -0.00255 2.10420 A9 2.12722 0.00008 -0.00005 0.00099 0.00113 2.12835 A10 2.12196 -0.00042 0.00124 -0.00238 -0.00098 2.12098 A11 2.14675 0.00041 -0.00100 0.00231 0.00068 2.14744 A12 2.01386 0.00002 -0.00034 0.00100 0.00082 2.01469 A13 1.88815 -0.00145 0.00991 -0.01163 -0.00169 1.88646 A14 1.90621 -0.00033 -0.01056 0.00017 -0.01072 1.89549 A15 2.01520 -0.00035 -0.00124 0.00009 -0.00191 2.01329 A16 1.87655 -0.00097 0.00746 -0.01256 -0.00493 1.87162 A17 1.88100 0.00190 0.00535 0.01187 0.01724 1.89824 A18 1.89210 0.00114 -0.00870 0.01095 0.00184 1.89395 A19 2.01659 -0.00102 0.00124 -0.00131 -0.00064 2.01595 A20 1.88791 -0.00011 0.00233 0.00563 0.00795 1.89585 A21 1.89210 0.00011 -0.00597 -0.00290 -0.00888 1.88322 A22 1.87509 0.00156 0.00390 0.01079 0.01472 1.88981 A23 1.91407 0.00035 -0.00477 -0.00435 -0.00912 1.90494 A24 1.87298 -0.00091 0.00407 -0.00827 -0.00411 1.86887 D1 0.05897 -0.00078 -0.00956 -0.04426 -0.05393 0.00504 D2 -3.07671 -0.00045 -0.01481 -0.01612 -0.03111 -3.10782 D3 -3.06574 -0.00056 -0.01643 -0.05660 -0.07310 -3.13884 D4 0.08176 -0.00023 -0.02167 -0.02846 -0.05028 0.03148 D5 0.07803 0.00002 0.00538 -0.00029 0.00498 0.08301 D6 -3.04789 0.00029 -0.00369 -0.00986 -0.01373 -3.06162 D7 -3.07969 -0.00019 0.01194 0.01148 0.02330 -3.05639 D8 0.07757 0.00008 0.00286 0.00191 0.00460 0.08216 D9 1.85349 0.00141 0.02977 0.03694 0.06678 1.92027 D10 -2.39211 -0.00073 0.03880 0.01561 0.05428 -2.33783 D11 -0.25513 0.00028 0.01667 0.03026 0.04701 -0.20812 D12 -1.28252 0.00173 0.02479 0.06355 0.08834 -1.19418 D13 0.75507 -0.00041 0.03382 0.04222 0.07584 0.83091 D14 2.89205 0.00059 0.01169 0.05687 0.06857 2.96062 D15 3.06058 0.00040 0.01658 0.05112 0.06768 3.12826 D16 -0.04187 0.00010 0.02168 0.02093 0.04255 0.00067 D17 -0.06464 0.00068 0.00710 0.04111 0.04812 -0.01651 D18 3.11610 0.00038 0.01220 0.01092 0.02299 3.13909 D19 -0.13698 0.00009 -0.02528 -0.01658 -0.04182 -0.17880 D20 -2.23870 -0.00117 -0.03273 -0.03385 -0.06653 -2.30523 D21 2.01882 -0.00010 -0.03568 -0.02556 -0.06117 1.95765 D22 3.04152 -0.00019 -0.02048 -0.04497 -0.06550 2.97602 D23 0.93980 -0.00144 -0.02793 -0.06224 -0.09021 0.84959 D24 -1.08587 -0.00037 -0.03088 -0.05395 -0.08485 -1.17072 D25 0.27050 -0.00045 0.00636 -0.00888 -0.00258 0.26792 D26 2.37917 -0.00009 0.01289 0.00553 0.01841 2.39758 D27 -1.87371 -0.00012 0.01743 -0.00059 0.01679 -1.85692 D28 -1.84200 0.00023 -0.00927 -0.00283 -0.01214 -1.85414 D29 0.26668 0.00058 -0.00273 0.01158 0.00885 0.27553 D30 2.29699 0.00055 0.00181 0.00546 0.00723 2.30422 D31 2.41497 -0.00023 -0.01654 -0.00003 -0.01652 2.39845 D32 -1.75954 0.00013 -0.01001 0.01439 0.00447 -1.75507 D33 0.27077 0.00010 -0.00547 0.00827 0.00285 0.27362 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.136580 0.001800 NO RMS Displacement 0.032892 0.001200 NO Predicted change in Energy=-4.298406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859109 1.749377 0.013827 2 1 0 -4.257653 2.105247 -0.947802 3 6 0 -4.066193 2.419002 1.157652 4 1 0 -4.649092 3.351681 1.179498 5 6 0 -3.092261 0.521501 0.004040 6 1 0 -2.885231 0.059866 -0.972721 7 6 0 -2.654542 -0.018670 1.151655 8 1 0 -2.081005 -0.958000 1.163604 9 6 0 -3.507462 1.986451 2.458835 10 1 0 -2.710224 2.718822 2.756602 11 1 0 -4.319240 2.043918 3.234689 12 6 0 -2.916696 0.584216 2.480494 13 1 0 -1.952469 0.616949 3.056169 14 1 0 -3.611821 -0.100144 3.039374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100096 0.000000 3 C 1.341498 2.137296 0.000000 4 H 2.133129 2.496443 1.100062 0.000000 5 C 1.447698 2.184581 2.424846 3.437345 0.000000 6 H 2.185443 2.463280 3.390971 4.310370 1.100013 7 C 2.423143 3.389499 2.816921 3.916410 1.341791 8 H 3.437082 4.310373 3.917289 5.016839 2.134514 9 C 2.481516 3.490283 1.480662 2.191774 2.888683 10 H 3.127711 4.061234 2.117826 2.578173 3.542707 11 H 3.266867 4.183393 2.125747 2.458222 3.776284 12 C 2.886206 3.983078 2.537262 3.514634 2.483461 13 H 3.764772 4.853935 3.364460 4.274626 3.259406 14 H 3.554688 4.602001 3.177016 4.055880 3.141598 6 7 8 9 10 6 H 0.000000 7 C 2.138307 0.000000 8 H 2.499343 1.100649 0.000000 9 C 3.984278 2.541004 3.518834 0.000000 10 H 4.583505 3.173770 4.056177 1.122774 0.000000 11 H 4.867765 3.371130 4.279088 1.124382 1.809141 12 C 3.492939 1.482568 2.193400 1.521755 2.162269 13 H 4.172809 2.126991 2.465519 2.156466 2.254285 14 H 4.080495 2.118137 2.568624 2.168362 2.973113 11 12 13 14 11 H 0.000000 12 C 2.160248 0.000000 13 H 2.769425 1.123479 0.000000 14 H 2.266184 1.124231 1.807748 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 -1.262155 -0.744333 -0.034257 2 1 0 -2.228875 -1.266360 -0.090400 3 6 0 -0.097258 -1.409621 -0.029407 4 1 0 -0.062922 -2.507673 -0.086330 5 6 0 -1.288583 0.701324 0.037901 6 1 0 -2.272148 1.188109 0.113210 7 6 0 -0.147234 1.406487 0.016209 8 1 0 -0.149445 2.506352 0.057682 9 6 0 1.216379 -0.736463 0.087111 10 1 0 1.644652 -0.980154 1.095980 11 1 0 1.911165 -1.169976 -0.683326 12 6 0 1.190891 0.775707 -0.081501 13 1 0 1.859009 1.228690 0.699928 14 1 0 1.626327 1.042410 -1.083079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1496442 5.0276562 2.6397577 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 131.6852588661 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.000026 -0.001623 -0.022919 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278812384018E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 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 -0.000140760 0.000410668 -0.001552942 2 1 -0.000338007 -0.000202889 0.000062789 3 6 0.000131745 0.001118043 -0.000294886 4 1 -0.000277032 0.000539402 -0.000007093 5 6 0.000373131 -0.000275310 -0.000514952 6 1 -0.000385809 -0.000215946 0.000092939 7 6 0.000807146 0.000082912 0.000682849 8 1 0.000054621 -0.000087096 0.000002455 9 6 -0.001413061 -0.002877466 0.000211447 10 1 0.000360270 0.002015661 0.000504249 11 1 0.000473312 0.000921791 0.000528431 12 6 -0.000002281 0.000522049 -0.000953457 13 1 0.000401535 -0.001150227 0.000763375 14 1 -0.000044810 -0.000801592 0.000474794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877466 RMS 0.000794937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704334 RMS 0.000511013 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 7 8 DE= -4.58D-04 DEPred=-4.30D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 3.0716D+00 8.5757D-01 Trust test= 1.07D+00 RLast= 2.86D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00603 0.00765 0.01343 0.01424 0.01482 Eigenvalues --- 0.01748 0.02041 0.03741 0.04453 0.06318 Eigenvalues --- 0.06679 0.09880 0.10289 0.11198 0.15656 Eigenvalues --- 0.15999 0.16000 0.16054 0.16140 0.21595 Eigenvalues --- 0.21896 0.21998 0.28105 0.29107 0.34731 Eigenvalues --- 0.36480 0.36948 0.37219 0.37230 0.37283 Eigenvalues --- 0.37350 0.38739 0.43319 0.47011 0.51399 Eigenvalues --- 0.66430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.92374496D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11216 -0.11216 Iteration 1 RMS(Cart)= 0.01131372 RMS(Int)= 0.00007532 Iteration 2 RMS(Cart)= 0.00009056 RMS(Int)= 0.00003622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07888 0.00000 0.00018 -0.00014 0.00004 2.07892 R2 2.53506 0.00120 -0.00070 0.00191 0.00121 2.53627 R3 2.73575 0.00086 -0.00046 0.00175 0.00128 2.73703 R4 2.07882 0.00060 -0.00001 0.00179 0.00178 2.08059 R5 2.79805 0.00163 -0.00064 0.00651 0.00587 2.80392 R6 2.07872 -0.00006 0.00020 -0.00031 -0.00011 2.07862 R7 2.53562 0.00094 -0.00037 0.00130 0.00093 2.53655 R8 2.07993 0.00010 0.00008 0.00031 0.00039 2.08032 R9 2.80165 0.00009 0.00023 -0.00061 -0.00038 2.80127 R10 2.12173 0.00170 -0.00106 0.00607 0.00502 2.12675 R11 2.12477 0.00007 0.00014 0.00008 0.00022 2.12499 R12 2.87570 0.00140 -0.00073 -0.00019 -0.00091 2.87478 R13 2.12307 0.00070 -0.00085 0.00125 0.00040 2.12347 R14 2.12449 0.00075 -0.00011 0.00205 0.00194 2.12643 A1 2.12695 0.00020 -0.00010 0.00091 0.00086 2.12782 A2 2.04920 0.00021 0.00017 0.00090 0.00112 2.05032 A3 2.10703 -0.00041 -0.00006 -0.00181 -0.00198 2.10505 A4 2.11992 0.00002 -0.00034 -0.00019 -0.00050 2.11942 A5 2.14745 -0.00005 0.00092 0.00032 0.00111 2.14856 A6 2.01549 0.00004 -0.00061 0.00018 -0.00040 2.01509 A7 2.05064 -0.00014 0.00017 -0.00066 -0.00044 2.05019 A8 2.10420 0.00029 -0.00029 0.00127 0.00088 2.10507 A9 2.12835 -0.00015 0.00013 -0.00060 -0.00043 2.12792 A10 2.12098 -0.00018 -0.00011 -0.00078 -0.00089 2.12009 A11 2.14744 0.00036 0.00008 0.00112 0.00107 2.14850 A12 2.01469 -0.00019 0.00009 -0.00055 -0.00046 2.01423 A13 1.88646 -0.00069 -0.00019 -0.00429 -0.00446 1.88200 A14 1.89549 0.00002 -0.00120 0.00383 0.00263 1.89812 A15 2.01329 0.00009 -0.00021 0.00140 0.00108 2.01436 A16 1.87162 -0.00064 -0.00055 -0.00907 -0.00965 1.86197 A17 1.89824 0.00079 0.00193 0.00282 0.00478 1.90302 A18 1.89395 0.00036 0.00021 0.00438 0.00460 1.89855 A19 2.01595 -0.00026 -0.00007 -0.00134 -0.00151 2.01444 A20 1.89585 -0.00030 0.00089 0.00051 0.00141 1.89726 A21 1.88322 -0.00008 -0.00100 -0.00117 -0.00215 1.88107 A22 1.88981 0.00080 0.00165 0.00517 0.00684 1.89665 A23 1.90494 0.00034 -0.00102 0.00231 0.00130 1.90624 A24 1.86887 -0.00056 -0.00046 -0.00599 -0.00646 1.86241 D1 0.00504 -0.00017 -0.00605 -0.00704 -0.01309 -0.00804 D2 -3.10782 -0.00037 -0.00349 -0.02084 -0.02433 -3.13215 D3 -3.13884 0.00009 -0.00820 -0.00350 -0.01170 3.13265 D4 0.03148 -0.00011 -0.00564 -0.01730 -0.02294 0.00855 D5 0.08301 -0.00002 0.00056 -0.00273 -0.00216 0.08085 D6 -3.06162 0.00020 -0.00154 0.00014 -0.00140 -3.06302 D7 -3.05639 -0.00027 0.00261 -0.00611 -0.00349 -3.05988 D8 0.08216 -0.00005 0.00052 -0.00325 -0.00273 0.07943 D9 1.92027 0.00075 0.00749 0.02013 0.02761 1.94788 D10 -2.33783 -0.00036 0.00609 0.00916 0.01526 -2.32257 D11 -0.20812 0.00019 0.00527 0.01879 0.02408 -0.18404 D12 -1.19418 0.00056 0.00991 0.00710 0.01699 -1.17718 D13 0.83091 -0.00055 0.00851 -0.00388 0.00464 0.83555 D14 2.96062 0.00000 0.00769 0.00576 0.01346 2.97408 D15 3.12826 -0.00009 0.00759 0.00219 0.00979 3.13804 D16 0.00067 0.00014 0.00477 0.02100 0.02578 0.02645 D17 -0.01651 0.00014 0.00540 0.00518 0.01058 -0.00593 D18 3.13909 0.00037 0.00258 0.02400 0.02658 -3.11752 D19 -0.17880 -0.00006 -0.00469 -0.01777 -0.02246 -0.20125 D20 -2.30523 -0.00070 -0.00746 -0.02400 -0.03145 -2.33668 D21 1.95765 0.00015 -0.00686 -0.01659 -0.02345 1.93420 D22 2.97602 0.00016 -0.00735 -0.00001 -0.00735 2.96867 D23 0.84959 -0.00048 -0.01012 -0.00623 -0.01634 0.83324 D24 -1.17072 0.00037 -0.00952 0.00117 -0.00834 -1.17906 D25 0.26792 -0.00012 -0.00029 -0.00183 -0.00213 0.26579 D26 2.39758 -0.00006 0.00207 0.00189 0.00395 2.40154 D27 -1.85692 -0.00010 0.00188 -0.00114 0.00075 -1.85617 D28 -1.85414 0.00011 -0.00136 0.00065 -0.00071 -1.85485 D29 0.27553 0.00017 0.00099 0.00437 0.00537 0.28090 D30 2.30422 0.00013 0.00081 0.00134 0.00216 2.30638 D31 2.39845 0.00025 -0.00185 0.00750 0.00564 2.40409 D32 -1.75507 0.00030 0.00050 0.01123 0.01172 -1.74334 D33 0.27362 0.00027 0.00032 0.00820 0.00852 0.28213 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.035442 0.001800 NO RMS Displacement 0.011309 0.001200 NO Predicted change in Energy=-6.810507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862555 1.748221 0.011568 2 1 0 -4.271616 2.097393 -0.948123 3 6 0 -4.057728 2.424657 1.154230 4 1 0 -4.631490 3.364121 1.174506 5 6 0 -3.095418 0.519714 0.003600 6 1 0 -2.900580 0.049558 -0.971539 7 6 0 -2.643721 -0.011512 1.150549 8 1 0 -2.062250 -0.946211 1.161258 9 6 0 -3.508739 1.984339 2.460485 10 1 0 -2.716844 2.722551 2.767951 11 1 0 -4.323200 2.043900 3.233531 12 6 0 -2.915845 0.583506 2.480706 13 1 0 -1.958041 0.606724 3.067868 14 1 0 -3.614971 -0.106746 3.029326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100117 0.000000 3 C 1.342138 2.138396 0.000000 4 H 2.134201 2.497932 1.101002 0.000000 5 C 1.448376 2.185929 2.424623 3.438195 0.000000 6 H 2.185716 2.464531 3.391015 4.311367 1.099956 7 C 2.424767 3.391451 2.816798 3.917486 1.342283 8 H 3.438438 4.312112 3.917236 5.017981 2.134607 9 C 2.485585 3.494763 1.483769 2.195020 2.890025 10 H 3.140003 4.076438 2.119152 2.572266 3.554919 11 H 3.268128 4.182314 2.130479 2.465280 3.776645 12 C 2.889544 3.985829 2.540329 3.518723 2.484426 13 H 3.777719 4.868563 3.372770 4.281984 3.269700 14 H 3.550924 4.594509 3.181198 4.064552 3.133274 6 7 8 9 10 6 H 0.000000 7 C 2.138448 0.000000 8 H 2.498635 1.100857 0.000000 9 C 3.986480 2.539215 3.516880 0.000000 10 H 4.600265 3.177489 4.058297 1.125429 0.000000 11 H 4.866606 3.374045 4.283337 1.124497 1.804913 12 C 3.493326 1.482369 2.193081 1.521271 2.167401 13 H 4.185167 2.128024 2.461225 2.161342 2.267698 14 H 4.067149 2.117121 2.570082 2.169678 2.979912 11 12 13 14 11 H 0.000000 12 C 2.163364 0.000000 13 H 2.772525 1.123693 0.000000 14 H 2.273448 1.125259 1.804423 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 -1.280406 -0.717296 -0.037111 2 1 0 -2.257966 -1.217423 -0.104266 3 6 0 -0.129742 -1.407958 -0.020004 4 1 0 -0.119603 -2.507983 -0.065244 5 6 0 -1.273411 0.729298 0.034357 6 1 0 -2.246230 1.238925 0.096070 7 6 0 -0.115618 1.408407 0.027294 8 1 0 -0.093893 2.507895 0.077696 9 6 0 1.201950 -0.761542 0.081555 10 1 0 1.635662 -1.021974 1.086871 11 1 0 1.883024 -1.213434 -0.690730 12 6 0 1.208065 0.750594 -0.084790 13 1 0 1.897204 1.194260 0.683933 14 1 0 1.636782 1.010707 -1.092138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1476654 5.0183152 2.6361474 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 131.6349417962 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000071 -0.000608 0.010907 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278209243751E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0014 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 0.000067152 0.000073879 -0.000097861 2 1 0.000162100 0.000019596 0.000111698 3 6 -0.000330741 -0.000261038 0.001253189 4 1 0.000129186 -0.000113390 0.000115660 5 6 0.000145947 -0.000043508 0.000009145 6 1 0.000056918 0.000045063 0.000042479 7 6 -0.000352406 -0.000484206 0.000057218 8 1 0.000095393 0.000065236 -0.000044396 9 6 -0.000238225 0.000052547 -0.001217549 10 1 -0.000114755 0.000505583 -0.000038268 11 1 0.000184493 0.000291714 -0.000094283 12 6 0.000041131 0.000571327 -0.000701787 13 1 0.000263521 -0.000375828 0.000498451 14 1 -0.000109713 -0.000346975 0.000106304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253189 RMS 0.000365829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293141 RMS 0.000222503 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 7 8 9 DE= -6.03D-05 DEPred=-6.81D-05 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 3.0716D+00 2.7124D-01 Trust test= 8.86D-01 RLast= 9.04D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00626 0.00767 0.01344 0.01471 0.01497 Eigenvalues --- 0.01821 0.02049 0.03745 0.04433 0.06278 Eigenvalues --- 0.06439 0.09866 0.10303 0.11105 0.14905 Eigenvalues --- 0.15997 0.16000 0.16071 0.16119 0.21650 Eigenvalues --- 0.21865 0.21995 0.28165 0.31279 0.34853 Eigenvalues --- 0.36320 0.36995 0.37229 0.37231 0.37276 Eigenvalues --- 0.37625 0.38940 0.43412 0.45484 0.51430 Eigenvalues --- 0.66256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.38232576D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87388 0.17023 -0.04412 Iteration 1 RMS(Cart)= 0.00220936 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 -0.00015 0.00007 -0.00037 -0.00030 2.07862 R2 2.53627 0.00012 -0.00043 0.00087 0.00044 2.53671 R3 2.73703 0.00013 -0.00034 0.00116 0.00081 2.73785 R4 2.08059 -0.00016 -0.00023 0.00010 -0.00013 2.08047 R5 2.80392 -0.00129 -0.00099 -0.00206 -0.00306 2.80086 R6 2.07862 -0.00005 0.00009 -0.00018 -0.00009 2.07853 R7 2.53655 -0.00012 -0.00026 0.00035 0.00008 2.53663 R8 2.08032 -0.00001 -0.00002 0.00008 0.00006 2.08038 R9 2.80127 -0.00003 0.00014 -0.00023 -0.00009 2.80118 R10 2.12675 0.00024 -0.00105 0.00248 0.00143 2.12818 R11 2.12499 -0.00018 0.00003 -0.00038 -0.00035 2.12464 R12 2.87478 0.00044 -0.00017 0.00000 -0.00017 2.87462 R13 2.12347 0.00048 -0.00039 0.00133 0.00094 2.12441 R14 2.12643 0.00033 -0.00029 0.00127 0.00099 2.12742 A1 2.12782 -0.00006 -0.00015 0.00012 -0.00002 2.12780 A2 2.05032 -0.00006 -0.00008 0.00010 0.00003 2.05035 A3 2.10505 0.00011 0.00023 -0.00022 -0.00002 2.10503 A4 2.11942 0.00015 -0.00007 0.00092 0.00085 2.12027 A5 2.14856 -0.00003 0.00022 -0.00063 -0.00044 2.14812 A6 2.01509 -0.00012 -0.00019 -0.00036 -0.00055 2.01454 A7 2.05019 0.00004 0.00012 0.00002 0.00015 2.05034 A8 2.10507 -0.00004 -0.00022 0.00015 -0.00009 2.10499 A9 2.12792 0.00001 0.00010 -0.00017 -0.00006 2.12786 A10 2.12009 0.00007 0.00007 0.00011 0.00018 2.12028 A11 2.14850 -0.00022 -0.00010 -0.00047 -0.00059 2.14791 A12 2.01423 0.00015 0.00009 0.00048 0.00058 2.01481 A13 1.88200 -0.00027 0.00049 -0.00136 -0.00087 1.88113 A14 1.89812 -0.00020 -0.00081 0.00028 -0.00052 1.89760 A15 2.01436 0.00014 -0.00022 0.00077 0.00054 2.01490 A16 1.86197 -0.00015 0.00100 -0.00325 -0.00226 1.85972 A17 1.90302 0.00036 0.00016 0.00155 0.00171 1.90473 A18 1.89855 0.00008 -0.00050 0.00162 0.00113 1.89968 A19 2.01444 0.00002 0.00016 -0.00003 0.00011 2.01455 A20 1.89726 -0.00007 0.00017 0.00047 0.00064 1.89790 A21 1.88107 -0.00009 -0.00012 -0.00057 -0.00069 1.88038 A22 1.89665 0.00024 -0.00021 0.00133 0.00112 1.89777 A23 1.90624 0.00006 -0.00057 0.00117 0.00060 1.90684 A24 1.86241 -0.00018 0.00063 -0.00263 -0.00199 1.86042 D1 -0.00804 0.00004 -0.00073 -0.00156 -0.00229 -0.01034 D2 -3.13215 0.00019 0.00170 0.00396 0.00565 -3.12650 D3 3.13265 0.00004 -0.00175 -0.00039 -0.00214 3.13051 D4 0.00855 0.00019 0.00067 0.00513 0.00580 0.01435 D5 0.08085 0.00000 0.00049 -0.00053 -0.00005 0.08080 D6 -3.06302 0.00001 -0.00043 0.00072 0.00028 -3.06274 D7 -3.05988 0.00000 0.00147 -0.00165 -0.00019 -3.06007 D8 0.07943 0.00001 0.00055 -0.00040 0.00014 0.07957 D9 1.94788 0.00016 -0.00054 -0.00446 -0.00500 1.94289 D10 -2.32257 -0.00025 0.00047 -0.00885 -0.00837 -2.33094 D11 -0.18404 -0.00020 -0.00096 -0.00595 -0.00692 -0.19096 D12 -1.17718 0.00030 0.00175 0.00074 0.00249 -1.17469 D13 0.83555 -0.00011 0.00276 -0.00365 -0.00088 0.83466 D14 2.97408 -0.00006 0.00133 -0.00075 0.00057 2.97465 D15 3.13804 0.00000 0.00175 0.00200 0.00375 -3.14140 D16 0.02645 -0.00015 -0.00137 -0.00325 -0.00463 0.02182 D17 -0.00593 0.00001 0.00079 0.00331 0.00409 -0.00184 D18 -3.11752 -0.00014 -0.00234 -0.00194 -0.00429 -3.12180 D19 -0.20125 0.00016 0.00099 0.00219 0.00318 -0.19808 D20 -2.33668 -0.00011 0.00103 0.00010 0.00114 -2.33554 D21 1.93420 0.00018 0.00026 0.00325 0.00351 1.93771 D22 2.96867 0.00002 -0.00196 -0.00276 -0.00473 2.96394 D23 0.83324 -0.00026 -0.00192 -0.00485 -0.00677 0.82647 D24 -1.17906 0.00004 -0.00269 -0.00171 -0.00440 -1.18346 D25 0.26579 0.00007 0.00015 0.00239 0.00254 0.26833 D26 2.40154 0.00018 0.00031 0.00401 0.00433 2.40587 D27 -1.85617 0.00013 0.00065 0.00226 0.00290 -1.85327 D28 -1.85485 0.00005 -0.00045 0.00244 0.00199 -1.85285 D29 0.28090 0.00015 -0.00029 0.00406 0.00378 0.28468 D30 2.30638 0.00010 0.00005 0.00231 0.00235 2.30873 D31 2.40409 -0.00002 -0.00144 0.00457 0.00312 2.40721 D32 -1.74334 0.00008 -0.00128 0.00619 0.00491 -1.73844 D33 0.28213 0.00004 -0.00095 0.00443 0.00348 0.28562 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.008287 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-1.056242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862822 1.748146 0.011926 2 1 0 -4.270064 2.098636 -0.947875 3 6 0 -4.060693 2.422736 1.155486 4 1 0 -4.632995 3.362991 1.176710 5 6 0 -3.094966 0.519584 0.003565 6 1 0 -2.897970 0.050903 -0.971799 7 6 0 -2.645657 -0.013360 1.150707 8 1 0 -2.060836 -0.946010 1.161111 9 6 0 -3.508629 1.984268 2.459228 10 1 0 -2.716219 2.724376 2.763566 11 1 0 -4.320466 2.047238 3.234492 12 6 0 -2.916693 0.583141 2.480367 13 1 0 -1.958936 0.604637 3.068623 14 1 0 -3.616052 -0.107072 3.029810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099957 0.000000 3 C 1.342369 2.138458 0.000000 4 H 2.134856 2.498833 1.100935 0.000000 5 C 1.448806 2.186207 2.425189 3.439006 0.000000 6 H 2.186159 2.465041 3.391586 4.312346 1.099911 7 C 2.425122 3.391647 2.817253 3.917899 1.342327 8 H 3.438933 4.312584 3.917641 5.018340 2.134784 9 C 2.484048 3.493024 1.482152 2.193155 2.889065 10 H 3.136757 4.071950 2.117669 2.569041 3.552768 11 H 3.268612 4.182986 2.128555 2.462387 3.778156 12 C 2.888876 3.985120 2.539322 3.517496 2.484023 13 H 3.778332 4.868840 3.373865 4.282341 3.269921 14 H 3.551107 4.595091 3.179737 4.063187 3.134070 6 7 8 9 10 6 H 0.000000 7 C 2.138416 0.000000 8 H 2.498786 1.100891 0.000000 9 C 3.985317 2.539185 3.516780 0.000000 10 H 4.597112 3.178284 4.058217 1.126187 0.000000 11 H 4.868442 3.375382 4.285367 1.124312 1.803857 12 C 3.493004 1.482319 2.193452 1.521181 2.169166 13 H 4.184903 2.128828 2.460385 2.162473 2.271526 14 H 4.068596 2.116950 2.571877 2.170439 2.982899 11 12 13 14 11 H 0.000000 12 C 2.163992 0.000000 13 H 2.772261 1.124191 0.000000 14 H 2.275773 1.125781 1.803904 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 -1.276015 -0.724560 -0.036816 2 1 0 -2.250617 -1.230351 -0.101884 3 6 0 -0.121069 -1.408558 -0.022695 4 1 0 -0.103702 -2.508495 -0.066239 5 6 0 -1.277339 0.722460 0.035085 6 1 0 -2.252873 1.226481 0.099121 7 6 0 -0.123480 1.408285 0.025250 8 1 0 -0.107658 2.507728 0.079426 9 6 0 1.204960 -0.754903 0.082928 10 1 0 1.636949 -1.014197 1.090126 11 1 0 1.891378 -1.204835 -0.685492 12 6 0 1.203552 0.757010 -0.084724 13 1 0 1.891037 1.206069 0.683075 14 1 0 1.631843 1.019192 -1.092302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1459727 5.0216569 2.6366960 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 131.6386514935 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000029 0.000112 -0.002773 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278093904912E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 1.0014 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 0.000064423 -0.000160247 0.000069799 2 1 0.000076818 -0.000008325 0.000044147 3 6 -0.000075809 0.000085829 -0.000154105 4 1 -0.000096118 -0.000145976 -0.000011293 5 6 -0.000144148 0.000177889 0.000082717 6 1 0.000001371 0.000042142 0.000022866 7 6 0.000222127 0.000027811 -0.000076732 8 1 -0.000138647 -0.000019943 -0.000008289 9 6 0.000262509 0.000004282 0.000028356 10 1 -0.000179821 0.000084051 -0.000144641 11 1 0.000082862 0.000081417 0.000122731 12 6 -0.000065471 0.000148470 -0.000179744 13 1 0.000036201 -0.000233654 0.000228276 14 1 -0.000046296 -0.000083746 -0.000024088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262509 RMS 0.000117758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264626 RMS 0.000081939 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.15D-05 DEPred=-1.06D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 3.0716D+00 6.9998D-02 Trust test= 1.09D+00 RLast= 2.33D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00657 0.00739 0.01120 0.01472 0.01625 Eigenvalues --- 0.01870 0.02031 0.03896 0.04234 0.05997 Eigenvalues --- 0.06315 0.09673 0.10313 0.11305 0.14141 Eigenvalues --- 0.15989 0.16000 0.16110 0.16167 0.21661 Eigenvalues --- 0.21794 0.21994 0.28142 0.34145 0.35877 Eigenvalues --- 0.36443 0.37038 0.37194 0.37232 0.37426 Eigenvalues --- 0.37823 0.38358 0.43192 0.44170 0.51586 Eigenvalues --- 0.66831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.54245539D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24047 -0.20164 -0.05958 0.02076 Iteration 1 RMS(Cart)= 0.00287540 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07862 -0.00007 -0.00011 -0.00021 -0.00031 2.07831 R2 2.53671 -0.00014 0.00028 -0.00044 -0.00015 2.53656 R3 2.73785 -0.00026 0.00033 -0.00093 -0.00060 2.73725 R4 2.08047 -0.00007 0.00004 -0.00025 -0.00021 2.08025 R5 2.80086 0.00009 -0.00039 -0.00017 -0.00056 2.80030 R6 2.07853 -0.00004 -0.00006 -0.00006 -0.00012 2.07841 R7 2.53663 -0.00008 0.00012 -0.00022 -0.00009 2.53654 R8 2.08038 -0.00006 0.00001 -0.00013 -0.00011 2.08027 R9 2.80118 0.00001 -0.00008 0.00021 0.00013 2.80131 R10 2.12818 -0.00011 0.00073 -0.00036 0.00037 2.12856 R11 2.12464 0.00003 -0.00010 0.00010 0.00000 2.12465 R12 2.87462 0.00016 0.00006 -0.00061 -0.00055 2.87406 R13 2.12441 0.00015 0.00040 0.00021 0.00061 2.12502 R14 2.12742 0.00007 0.00033 0.00036 0.00070 2.12811 A1 2.12780 -0.00001 0.00005 0.00003 0.00008 2.12788 A2 2.05035 -0.00005 0.00002 -0.00009 -0.00007 2.05028 A3 2.10503 0.00006 -0.00007 0.00006 -0.00001 2.10502 A4 2.12027 -0.00003 0.00025 -0.00005 0.00019 2.12046 A5 2.14812 -0.00002 -0.00023 -0.00011 -0.00033 2.14778 A6 2.01454 0.00005 -0.00003 0.00019 0.00015 2.01469 A7 2.05034 -0.00006 -0.00001 -0.00013 -0.00014 2.05019 A8 2.10499 0.00008 0.00007 0.00006 0.00013 2.10512 A9 2.12786 -0.00002 -0.00005 0.00007 0.00002 2.12788 A10 2.12028 -0.00001 0.00003 -0.00007 -0.00004 2.12023 A11 2.14791 -0.00002 -0.00011 -0.00033 -0.00044 2.14748 A12 2.01481 0.00003 0.00010 0.00036 0.00046 2.01527 A13 1.88113 -0.00011 -0.00035 -0.00011 -0.00045 1.88067 A14 1.89760 0.00004 0.00020 -0.00005 0.00014 1.89775 A15 2.01490 -0.00006 0.00021 -0.00050 -0.00029 2.01461 A16 1.85972 -0.00007 -0.00081 -0.00089 -0.00171 1.85801 A17 1.90473 0.00022 0.00024 0.00187 0.00211 1.90684 A18 1.89968 -0.00003 0.00041 -0.00037 0.00004 1.89972 A19 2.01455 -0.00005 -0.00002 -0.00020 -0.00021 2.01434 A20 1.89790 -0.00004 0.00004 0.00052 0.00056 1.89846 A21 1.88038 0.00000 -0.00006 -0.00028 -0.00035 1.88003 A22 1.89777 0.00017 0.00023 0.00154 0.00177 1.89954 A23 1.90684 0.00001 0.00038 -0.00045 -0.00007 1.90678 A24 1.86042 -0.00009 -0.00064 -0.00124 -0.00189 1.85853 D1 -0.01034 0.00007 0.00006 0.00193 0.00199 -0.00835 D2 -3.12650 0.00005 0.00106 0.00048 0.00154 -3.12496 D3 3.13051 0.00008 0.00055 0.00336 0.00391 3.13441 D4 0.01435 0.00006 0.00155 0.00191 0.00346 0.01781 D5 0.08080 -0.00001 -0.00020 0.00038 0.00018 0.08098 D6 -3.06274 0.00004 0.00030 0.00274 0.00304 -3.05970 D7 -3.06007 -0.00002 -0.00067 -0.00099 -0.00165 -3.06173 D8 0.07957 0.00002 -0.00017 0.00137 0.00120 0.08078 D9 1.94289 0.00007 -0.00152 -0.00277 -0.00429 1.93860 D10 -2.33094 -0.00005 -0.00255 -0.00390 -0.00645 -2.33739 D11 -0.19096 -0.00010 -0.00170 -0.00478 -0.00649 -0.19745 D12 -1.17469 0.00005 -0.00057 -0.00414 -0.00471 -1.17940 D13 0.83466 -0.00006 -0.00161 -0.00527 -0.00688 0.82779 D14 2.97465 -0.00011 -0.00076 -0.00615 -0.00691 2.96774 D15 -3.14140 -0.00012 -0.00012 -0.00333 -0.00345 3.13834 D16 0.02182 -0.00006 -0.00100 -0.00139 -0.00239 0.01944 D17 -0.00184 -0.00007 0.00040 -0.00087 -0.00047 -0.00230 D18 -3.12180 -0.00001 -0.00048 0.00107 0.00060 -3.12120 D19 -0.19808 0.00002 0.00076 -0.00164 -0.00088 -0.19896 D20 -2.33554 -0.00014 0.00043 -0.00392 -0.00349 -2.33903 D21 1.93771 -0.00001 0.00120 -0.00258 -0.00138 1.93633 D22 2.96394 0.00008 -0.00006 0.00019 0.00013 2.96407 D23 0.82647 -0.00008 -0.00039 -0.00209 -0.00248 0.82400 D24 -1.18346 0.00005 0.00038 -0.00075 -0.00037 -1.18383 D25 0.26833 0.00005 0.00058 0.00443 0.00501 0.27335 D26 2.40587 0.00009 0.00081 0.00617 0.00698 2.41285 D27 -1.85327 0.00008 0.00038 0.00529 0.00567 -1.84759 D28 -1.85285 0.00006 0.00070 0.00348 0.00418 -1.84867 D29 0.28468 0.00010 0.00093 0.00521 0.00614 0.29082 D30 2.30873 0.00009 0.00050 0.00434 0.00484 2.31357 D31 2.40721 0.00003 0.00131 0.00372 0.00503 2.41224 D32 -1.73844 0.00008 0.00154 0.00545 0.00700 -1.73144 D33 0.28562 0.00006 0.00111 0.00458 0.00569 0.29130 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010274 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-4.208708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862185 1.748293 0.012045 2 1 0 -4.270412 2.097924 -0.947461 3 6 0 -4.061926 2.421735 1.155861 4 1 0 -4.638432 3.359262 1.178061 5 6 0 -3.092929 0.520982 0.003467 6 1 0 -2.895914 0.052565 -0.971946 7 6 0 -2.645095 -0.013089 1.150603 8 1 0 -2.061898 -0.946688 1.160926 9 6 0 -3.506826 1.984989 2.458555 10 1 0 -2.713960 2.726132 2.759900 11 1 0 -4.316195 2.050608 3.236179 12 6 0 -2.917210 0.583210 2.480212 13 1 0 -1.960910 0.600686 3.071575 14 1 0 -3.619106 -0.106393 3.027939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099792 0.000000 3 C 1.342288 2.138290 0.000000 4 H 2.134801 2.498851 1.100822 0.000000 5 C 1.448489 2.185743 2.424835 3.438616 0.000000 6 H 2.185728 2.464413 3.391181 4.311976 1.099845 7 C 2.424890 3.391151 2.817057 3.917512 1.342278 8 H 3.438588 4.311901 3.917450 5.017971 2.134665 9 C 2.483489 3.492387 1.481855 2.192903 2.888266 10 H 3.134534 4.069609 2.117218 2.570343 3.550243 11 H 3.269948 4.184158 2.128406 2.460135 3.779756 12 C 2.888295 3.984277 2.538593 3.516344 2.483750 13 H 3.780552 4.871157 3.376455 4.285355 3.271254 14 H 3.548882 4.592061 3.176822 4.058552 3.133352 6 7 8 9 10 6 H 0.000000 7 C 2.138325 0.000000 8 H 2.498646 1.100833 0.000000 9 C 3.984446 2.538826 3.516588 0.000000 10 H 4.594316 3.177721 4.058511 1.126383 0.000000 11 H 4.870080 3.376544 4.286294 1.124314 1.802868 12 C 3.492769 1.482390 2.193778 1.520889 2.170634 13 H 4.186255 2.129545 2.460720 2.163781 2.276345 14 H 4.067844 2.117025 2.572301 2.170411 2.985688 11 12 13 14 11 H 0.000000 12 C 2.163770 0.000000 13 H 2.770692 1.124511 0.000000 14 H 2.276390 1.126150 1.803185 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 -1.274798 -0.726182 -0.036611 2 1 0 -2.248550 -1.233078 -0.102991 3 6 0 -0.118924 -1.408484 -0.024181 4 1 0 -0.099670 -2.508083 -0.072367 5 6 0 -1.278131 0.720454 0.036561 6 1 0 -2.254407 1.222926 0.100339 7 6 0 -0.125455 1.408138 0.024877 8 1 0 -0.111479 2.507658 0.076763 9 6 0 1.205564 -0.752974 0.085058 10 1 0 1.634841 -1.011957 1.093715 11 1 0 1.895538 -1.203359 -0.679907 12 6 0 1.202325 0.758308 -0.085584 13 1 0 1.891702 1.211428 0.678593 14 1 0 1.628532 1.018907 -1.094865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1468672 5.0228873 2.6375005 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 131.6449998576 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000033 -0.000694 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278029404276E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0014 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 -0.000070473 -0.000032539 0.000009632 2 1 0.000025658 0.000046712 -0.000063523 3 6 -0.000170981 0.000181987 -0.000244844 4 1 -0.000068737 -0.000032716 -0.000040393 5 6 -0.000121728 -0.000091214 -0.000011587 6 1 0.000071706 0.000028276 -0.000031164 7 6 0.000270203 0.000068320 0.000058409 8 1 -0.000071568 -0.000005836 0.000018934 9 6 0.000288511 0.000196109 0.000392398 10 1 -0.000085763 -0.000138023 -0.000211746 11 1 0.000023103 0.000007407 0.000149174 12 6 0.000035037 -0.000218090 0.000093333 13 1 -0.000116480 -0.000042907 0.000026811 14 1 -0.000008489 0.000032515 -0.000145433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392398 RMS 0.000131401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400731 RMS 0.000071771 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -6.45D-06 DEPred=-4.21D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 3.0716D+00 7.4373D-02 Trust test= 1.53D+00 RLast= 2.48D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00361 0.00654 0.00881 0.01476 0.01630 Eigenvalues --- 0.01727 0.02082 0.03870 0.04362 0.06306 Eigenvalues --- 0.06786 0.09626 0.10342 0.11325 0.15189 Eigenvalues --- 0.15997 0.16042 0.16108 0.16196 0.21701 Eigenvalues --- 0.21786 0.22012 0.28666 0.34614 0.35552 Eigenvalues --- 0.36867 0.37041 0.37226 0.37232 0.37447 Eigenvalues --- 0.37928 0.42366 0.43336 0.48516 0.52494 Eigenvalues --- 0.69933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.18446480D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69778 -0.45250 -0.19959 -0.06681 0.02112 Iteration 1 RMS(Cart)= 0.00547063 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 0.00006 -0.00032 0.00018 -0.00015 2.07816 R2 2.53656 0.00006 0.00019 0.00001 0.00020 2.53676 R3 2.73725 0.00008 -0.00007 0.00019 0.00012 2.73736 R4 2.08025 0.00001 -0.00010 -0.00006 -0.00015 2.08010 R5 2.80030 0.00040 -0.00075 0.00102 0.00027 2.80057 R6 2.07841 0.00003 -0.00015 0.00015 0.00000 2.07840 R7 2.53654 0.00008 0.00007 0.00008 0.00016 2.53669 R8 2.08027 -0.00003 -0.00006 -0.00010 -0.00016 2.08011 R9 2.80131 -0.00003 0.00001 -0.00017 -0.00016 2.80115 R10 2.12856 -0.00021 0.00104 -0.00055 0.00048 2.12904 R11 2.12465 0.00009 -0.00010 0.00025 0.00015 2.12479 R12 2.87406 0.00016 -0.00033 0.00010 -0.00024 2.87383 R13 2.12502 -0.00009 0.00083 -0.00026 0.00058 2.12559 R14 2.12811 -0.00009 0.00084 -0.00009 0.00074 2.12886 A1 2.12788 0.00000 0.00011 0.00005 0.00016 2.12804 A2 2.05028 -0.00001 -0.00002 0.00002 0.00000 2.05028 A3 2.10502 0.00001 -0.00009 -0.00007 -0.00016 2.10487 A4 2.12046 -0.00002 0.00038 -0.00012 0.00027 2.12074 A5 2.14778 -0.00006 -0.00046 -0.00041 -0.00088 2.14690 A6 2.01469 0.00009 0.00007 0.00051 0.00058 2.01527 A7 2.05019 -0.00002 -0.00012 -0.00001 -0.00013 2.05006 A8 2.10512 0.00004 0.00016 0.00004 0.00021 2.10532 A9 2.12788 -0.00002 -0.00005 -0.00003 -0.00008 2.12780 A10 2.12023 0.00000 0.00000 0.00010 0.00009 2.12033 A11 2.14748 0.00003 -0.00042 -0.00019 -0.00061 2.14687 A12 2.01527 -0.00003 0.00043 0.00009 0.00051 2.01578 A13 1.88067 -0.00002 -0.00070 -0.00037 -0.00106 1.87962 A14 1.89775 0.00006 0.00032 0.00023 0.00055 1.89829 A15 2.01461 -0.00004 0.00002 -0.00059 -0.00059 2.01403 A16 1.85801 0.00002 -0.00208 -0.00041 -0.00249 1.85552 A17 1.90684 0.00002 0.00175 0.00087 0.00263 1.90947 A18 1.89972 -0.00004 0.00048 0.00026 0.00074 1.90046 A19 2.01434 0.00001 -0.00018 -0.00035 -0.00054 2.01380 A20 1.89846 -0.00002 0.00044 0.00006 0.00050 1.89896 A21 1.88003 -0.00001 -0.00032 0.00004 -0.00028 1.87976 A22 1.89954 0.00000 0.00151 0.00084 0.00236 1.90189 A23 1.90678 0.00001 0.00035 0.00006 0.00041 1.90719 A24 1.85853 0.00001 -0.00201 -0.00069 -0.00271 1.85582 D1 -0.00835 0.00004 0.00137 0.00200 0.00337 -0.00498 D2 -3.12496 0.00004 0.00201 0.00299 0.00500 -3.11996 D3 3.13441 0.00000 0.00321 -0.00008 0.00313 3.13755 D4 0.01781 0.00001 0.00385 0.00091 0.00476 0.02257 D5 0.08098 0.00001 -0.00009 0.00252 0.00244 0.08342 D6 -3.05970 -0.00002 0.00242 -0.00026 0.00216 -3.05754 D7 -3.06173 0.00004 -0.00185 0.00452 0.00267 -3.05906 D8 0.08078 0.00002 0.00065 0.00173 0.00239 0.08316 D9 1.93860 -0.00005 -0.00436 -0.00471 -0.00907 1.92953 D10 -2.33739 0.00000 -0.00700 -0.00527 -0.01227 -2.34966 D11 -0.19745 -0.00003 -0.00612 -0.00516 -0.01128 -0.20872 D12 -1.17940 -0.00004 -0.00377 -0.00377 -0.00753 -1.18694 D13 0.82779 0.00000 -0.00640 -0.00432 -0.01073 0.81706 D14 2.96774 -0.00003 -0.00552 -0.00422 -0.00974 2.95800 D15 3.13834 -0.00004 -0.00247 0.00017 -0.00230 3.13604 D16 0.01944 0.00000 -0.00252 0.00037 -0.00215 0.01729 D17 -0.00230 -0.00007 0.00015 -0.00273 -0.00259 -0.00489 D18 -3.12120 -0.00002 0.00010 -0.00253 -0.00244 -3.12364 D19 -0.19896 -0.00004 0.00002 -0.00470 -0.00467 -0.20363 D20 -2.33903 -0.00004 -0.00219 -0.00559 -0.00778 -2.34681 D21 1.93633 -0.00004 0.00012 -0.00483 -0.00471 1.93162 D22 2.96407 0.00000 -0.00002 -0.00451 -0.00453 2.95954 D23 0.82400 0.00000 -0.00223 -0.00541 -0.00763 0.81636 D24 -1.18383 0.00001 0.00008 -0.00464 -0.00457 -1.18840 D25 0.27335 0.00005 0.00408 0.00671 0.01079 0.28414 D26 2.41285 0.00004 0.00572 0.00719 0.01291 2.42576 D27 -1.84759 0.00005 0.00435 0.00686 0.01121 -1.83638 D28 -1.84867 0.00009 0.00363 0.00693 0.01056 -1.83811 D29 0.29082 0.00008 0.00527 0.00741 0.01268 0.30351 D30 2.31357 0.00009 0.00390 0.00708 0.01098 2.32455 D31 2.41224 0.00007 0.00488 0.00679 0.01168 2.42392 D32 -1.73144 0.00006 0.00653 0.00727 0.01380 -1.71764 D33 0.29130 0.00007 0.00515 0.00694 0.01210 0.30340 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.015877 0.001800 NO RMS Displacement 0.005473 0.001200 NO Predicted change in Energy=-5.645096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863342 1.747679 0.012343 2 1 0 -4.271908 2.096740 -0.947137 3 6 0 -4.065200 2.420001 1.156570 4 1 0 -4.646534 3.354418 1.179891 5 6 0 -3.090816 0.522352 0.003523 6 1 0 -2.890074 0.056372 -0.972296 7 6 0 -2.644193 -0.012745 1.150749 8 1 0 -2.060448 -0.945901 1.160937 9 6 0 -3.503869 1.986095 2.457704 10 1 0 -2.708391 2.727716 2.751861 11 1 0 -4.307793 2.058102 3.240506 12 6 0 -2.919133 0.582421 2.480188 13 1 0 -1.965670 0.593010 3.076851 14 1 0 -3.625628 -0.106046 3.024228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099714 0.000000 3 C 1.342393 2.138413 0.000000 4 H 2.134987 2.499269 1.100740 0.000000 5 C 1.448551 2.185733 2.424873 3.438706 0.000000 6 H 2.185699 2.464386 3.391125 4.312095 1.099844 7 C 2.425157 3.391240 2.817365 3.917653 1.342360 8 H 3.438759 4.311867 3.917696 5.018061 2.134721 9 C 2.483114 3.492144 1.481997 2.193353 2.887241 10 H 3.130391 4.065133 2.116737 2.572984 3.544466 11 H 3.273368 4.187975 2.128993 2.457909 3.783863 12 C 2.887839 3.983682 2.538135 3.515487 2.483336 13 H 3.784922 4.875697 3.381331 4.290788 3.273575 14 H 3.544609 4.587122 3.172110 4.051992 3.131384 6 7 8 9 10 6 H 0.000000 7 C 2.138353 0.000000 8 H 2.498702 1.100746 0.000000 9 C 3.983148 2.538214 3.515916 0.000000 10 H 4.586767 3.174556 4.055407 1.126640 0.000000 11 H 4.874889 3.379801 4.289428 1.124392 1.801456 12 C 3.492452 1.482303 2.193976 1.520763 2.172673 13 H 4.187851 2.130071 2.459259 2.165660 2.283466 14 H 4.066893 2.117036 2.574295 2.170905 2.990939 11 12 13 14 11 H 0.000000 12 C 2.164276 0.000000 13 H 2.767456 1.124816 0.000000 14 H 2.279399 1.126544 1.801918 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 -1.276681 -0.722746 -0.037415 2 1 0 -2.251858 -1.226691 -0.104049 3 6 0 -0.122574 -1.408269 -0.026672 4 1 0 -0.105928 -2.507604 -0.079725 5 6 0 -1.275818 0.723823 0.038320 6 1 0 -2.250573 1.228727 0.105996 7 6 0 -0.121355 1.408628 0.024624 8 1 0 -0.104412 2.508032 0.076260 9 6 0 1.202987 -0.755740 0.089126 10 1 0 1.624601 -1.014162 1.101438 11 1 0 1.897920 -1.211600 -0.668183 12 6 0 1.204108 0.754663 -0.088078 13 1 0 1.899177 1.211174 0.669343 14 1 0 1.627069 1.009974 -1.100511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1460064 5.0239021 2.6381297 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 131.6446583258 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000216 0.000073 0.001370 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277960654138E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0014 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 -0.000017333 -0.000007581 0.000141213 2 1 -0.000071600 0.000012757 -0.000081767 3 6 -0.000029597 0.000036722 -0.000321020 4 1 -0.000028363 0.000011249 -0.000040069 5 6 -0.000034847 -0.000073839 -0.000020353 6 1 0.000013101 -0.000012883 -0.000027836 7 6 0.000273994 0.000232406 -0.000088475 8 1 -0.000028621 -0.000022114 0.000024276 9 6 0.000180349 0.000439288 0.000576688 10 1 0.000040686 -0.000435376 -0.000304845 11 1 0.000002495 -0.000174587 0.000094099 12 6 -0.000009271 -0.000463289 0.000509937 13 1 -0.000255949 0.000255066 -0.000175822 14 1 -0.000035044 0.000202181 -0.000286026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576688 RMS 0.000214298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338413 RMS 0.000109512 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -6.88D-06 DEPred=-5.65D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 3.0716D+00 1.4239D-01 Trust test= 1.22D+00 RLast= 4.75D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00675 0.00873 0.01477 0.01611 Eigenvalues --- 0.01671 0.02180 0.03854 0.04446 0.06300 Eigenvalues --- 0.07663 0.09638 0.10338 0.11443 0.15973 Eigenvalues --- 0.16000 0.16103 0.16137 0.17410 0.21663 Eigenvalues --- 0.21883 0.22120 0.28667 0.34750 0.35393 Eigenvalues --- 0.36852 0.37064 0.37232 0.37296 0.37409 Eigenvalues --- 0.38005 0.42089 0.43315 0.51192 0.56612 Eigenvalues --- 0.70450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.61799287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38874 -0.01328 -0.48917 0.09350 0.02021 Iteration 1 RMS(Cart)= 0.00630543 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00010 -0.00014 0.00007 -0.00007 2.07809 R2 2.53676 -0.00002 -0.00005 0.00012 0.00006 2.53682 R3 2.73736 0.00004 -0.00030 0.00025 -0.00005 2.73732 R4 2.08010 0.00002 -0.00016 -0.00003 -0.00019 2.07990 R5 2.80057 0.00034 0.00012 -0.00016 -0.00004 2.80052 R6 2.07840 0.00003 -0.00004 0.00000 -0.00004 2.07837 R7 2.53669 0.00001 0.00000 0.00000 0.00001 2.53670 R8 2.08011 0.00000 -0.00012 -0.00002 -0.00014 2.07997 R9 2.80115 0.00005 0.00001 0.00008 0.00008 2.80123 R10 2.12904 -0.00034 0.00006 -0.00033 -0.00027 2.12877 R11 2.12479 0.00005 0.00009 0.00000 0.00009 2.12488 R12 2.87383 -0.00017 -0.00026 0.00016 -0.00011 2.87372 R13 2.12559 -0.00031 0.00034 -0.00014 0.00020 2.12579 R14 2.12886 -0.00024 0.00040 -0.00004 0.00036 2.12922 A1 2.12804 -0.00001 0.00008 0.00001 0.00009 2.12813 A2 2.05028 0.00000 -0.00005 -0.00004 -0.00008 2.05019 A3 2.10487 0.00001 -0.00002 0.00003 -0.00001 2.10486 A4 2.12074 -0.00003 0.00009 0.00018 0.00028 2.12102 A5 2.14690 -0.00002 -0.00044 -0.00038 -0.00085 2.14605 A6 2.01527 0.00006 0.00035 0.00020 0.00056 2.01583 A7 2.05006 0.00002 -0.00011 0.00010 -0.00001 2.05006 A8 2.10532 -0.00003 0.00012 -0.00016 -0.00004 2.10528 A9 2.12780 0.00001 -0.00001 0.00006 0.00005 2.12785 A10 2.12033 0.00000 0.00002 0.00016 0.00019 2.12052 A11 2.14687 0.00004 -0.00035 -0.00035 -0.00071 2.14615 A12 2.01578 -0.00004 0.00032 0.00017 0.00049 2.01627 A13 1.87962 0.00011 -0.00039 -0.00033 -0.00071 1.87891 A14 1.89829 0.00011 0.00027 0.00022 0.00050 1.89879 A15 2.01403 -0.00004 -0.00042 -0.00050 -0.00095 2.01307 A16 1.85552 0.00016 -0.00116 0.00038 -0.00078 1.85474 A17 1.90947 -0.00021 0.00152 0.00028 0.00182 1.91128 A18 1.90046 -0.00010 0.00008 0.00002 0.00011 1.90058 A19 2.01380 0.00003 -0.00027 -0.00048 -0.00079 2.01302 A20 1.89896 0.00007 0.00030 0.00010 0.00041 1.89937 A21 1.87976 0.00001 -0.00012 0.00012 0.00001 1.87977 A22 1.90189 -0.00022 0.00131 0.00005 0.00137 1.90327 A23 1.90719 -0.00004 0.00004 0.00012 0.00016 1.90735 A24 1.85582 0.00015 -0.00141 0.00016 -0.00125 1.85457 D1 -0.00498 -0.00002 0.00258 -0.00038 0.00220 -0.00278 D2 -3.11996 -0.00004 0.00237 -0.00008 0.00229 -3.11767 D3 3.13755 -0.00006 0.00316 -0.00018 0.00299 3.14053 D4 0.02257 -0.00008 0.00295 0.00012 0.00307 0.02564 D5 0.08342 0.00001 0.00107 0.00245 0.00352 0.08694 D6 -3.05754 0.00000 0.00198 0.00268 0.00466 -3.05288 D7 -3.05906 0.00004 0.00051 0.00226 0.00277 -3.05629 D8 0.08316 0.00003 0.00142 0.00249 0.00391 0.08707 D9 1.92953 -0.00019 -0.00513 -0.00538 -0.01051 1.91902 D10 -2.34966 0.00011 -0.00655 -0.00500 -0.01154 -2.36120 D11 -0.20872 0.00003 -0.00652 -0.00516 -0.01168 -0.22040 D12 -1.18694 -0.00021 -0.00532 -0.00510 -0.01042 -1.19736 D13 0.81706 0.00009 -0.00674 -0.00471 -0.01146 0.80561 D14 2.95800 0.00001 -0.00672 -0.00488 -0.01159 2.94641 D15 3.13604 -0.00001 -0.00281 -0.00050 -0.00332 3.13272 D16 0.01729 0.00006 -0.00173 0.00048 -0.00124 0.01605 D17 -0.00489 -0.00002 -0.00186 -0.00027 -0.00213 -0.00702 D18 -3.12364 0.00005 -0.00077 0.00072 -0.00005 -3.12369 D19 -0.20363 -0.00012 -0.00206 -0.00550 -0.00756 -0.21119 D20 -2.34681 0.00009 -0.00383 -0.00530 -0.00912 -2.35594 D21 1.93162 -0.00013 -0.00227 -0.00559 -0.00787 1.92375 D22 2.95954 -0.00005 -0.00102 -0.00457 -0.00559 2.95395 D23 0.81636 0.00015 -0.00280 -0.00437 -0.00716 0.80920 D24 -1.18840 -0.00007 -0.00124 -0.00466 -0.00591 -1.19430 D25 0.28414 0.00006 0.00583 0.00749 0.01332 0.29745 D26 2.42576 0.00000 0.00707 0.00731 0.01438 2.44013 D27 -1.83638 0.00005 0.00614 0.00759 0.01373 -1.82265 D28 -1.83811 0.00011 0.00546 0.00805 0.01351 -1.82460 D29 0.30351 0.00005 0.00670 0.00787 0.01457 0.31808 D30 2.32455 0.00009 0.00577 0.00815 0.01392 2.33847 D31 2.42392 0.00009 0.00596 0.00743 0.01339 2.43731 D32 -1.71764 0.00003 0.00720 0.00725 0.01444 -1.70320 D33 0.30340 0.00007 0.00627 0.00753 0.01380 0.31720 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.017115 0.001800 NO RMS Displacement 0.006308 0.001200 NO Predicted change in Energy=-4.353308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864596 1.746830 0.013038 2 1 0 -4.275729 2.093984 -0.945993 3 6 0 -4.067887 2.418441 1.157469 4 1 0 -4.654724 3.349259 1.182036 5 6 0 -3.087779 0.524253 0.003574 6 1 0 -2.883930 0.060451 -0.972617 7 6 0 -2.642156 -0.011651 1.150817 8 1 0 -2.057827 -0.944355 1.161005 9 6 0 -3.500309 1.987607 2.456885 10 1 0 -2.700973 2.728061 2.742863 11 1 0 -4.298736 2.066001 3.244751 12 6 0 -2.921775 0.581442 2.480256 13 1 0 -1.972040 0.585152 3.083115 14 1 0 -3.634538 -0.105260 3.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099675 0.000000 3 C 1.342427 2.138463 0.000000 4 H 2.135096 2.499572 1.100638 0.000000 5 C 1.448527 2.185625 2.424878 3.438713 0.000000 6 H 2.185657 2.464360 3.391037 4.312134 1.099825 7 C 2.425110 3.390999 2.817464 3.917540 1.342364 8 H 3.438710 4.311616 3.917748 5.017912 2.134774 9 C 2.482553 3.491729 1.481973 2.193629 2.886230 10 H 3.125505 4.060735 2.116080 2.576666 3.536961 11 H 3.276327 4.190901 2.129378 2.455254 3.787959 12 C 2.886903 3.982482 2.537302 3.514157 2.482898 13 H 3.789016 4.880294 3.385504 4.295484 3.275997 14 H 3.537976 4.578944 3.165612 4.043251 3.128310 6 7 8 9 10 6 H 0.000000 7 C 2.138369 0.000000 8 H 2.498884 1.100673 0.000000 9 C 3.981876 2.537572 3.515176 0.000000 10 H 4.577598 3.169242 4.050006 1.126497 0.000000 11 H 4.879559 3.383114 4.292542 1.124440 1.800851 12 C 3.492162 1.482348 2.194285 1.520706 2.173865 13 H 4.189966 2.130494 2.457897 2.166714 2.288925 14 H 4.064679 2.117224 2.577051 2.171121 2.995889 11 12 13 14 11 H 0.000000 12 C 2.164346 0.000000 13 H 2.762709 1.124922 0.000000 14 H 2.281803 1.126735 1.801310 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 -1.275838 -0.723499 -0.038686 2 1 0 -2.250617 -1.227747 -0.108145 3 6 0 -0.121278 -1.408336 -0.028605 4 1 0 -0.103472 -2.507273 -0.087123 5 6 0 -1.275948 0.722856 0.040604 6 1 0 -2.250952 1.226818 0.111353 7 6 0 -0.122071 1.408615 0.025107 8 1 0 -0.105765 2.507977 0.076275 9 6 0 1.202983 -0.754435 0.093825 10 1 0 1.616812 -1.008576 1.110266 11 1 0 1.904345 -1.213541 -0.655627 12 6 0 1.203215 0.754912 -0.091708 13 1 0 1.903188 1.216875 0.658009 14 1 0 1.620088 1.004787 -1.108227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1458528 5.0254237 2.6393707 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 131.6506990343 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000048 -0.000332 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277890949721E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0014 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 -0.000037108 0.000064325 0.000120461 2 1 -0.000104616 0.000014033 -0.000099204 3 6 -0.000066394 -0.000048593 -0.000413462 4 1 0.000014638 0.000087632 -0.000052991 5 6 -0.000019194 -0.000124174 -0.000069319 6 1 0.000014970 -0.000021166 -0.000039776 7 6 0.000203516 0.000240261 -0.000055634 8 1 0.000047458 -0.000003714 0.000027956 9 6 0.000039057 0.000421039 0.000717290 10 1 0.000223896 -0.000510497 -0.000276197 11 1 0.000019114 -0.000247222 0.000077922 12 6 0.000030205 -0.000575163 0.000694654 13 1 -0.000323836 0.000431740 -0.000262097 14 1 -0.000041705 0.000271500 -0.000369602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717290 RMS 0.000262395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463348 RMS 0.000152542 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -6.97D-06 DEPred=-4.35D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 3.0716D+00 1.6233D-01 Trust test= 1.60D+00 RLast= 5.41D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00701 0.00873 0.01480 0.01614 Eigenvalues --- 0.01656 0.02286 0.03841 0.04489 0.06296 Eigenvalues --- 0.07763 0.09656 0.10348 0.11333 0.15977 Eigenvalues --- 0.16005 0.16093 0.16135 0.18553 0.21592 Eigenvalues --- 0.21976 0.22135 0.28738 0.35224 0.35665 Eigenvalues --- 0.36621 0.37084 0.37232 0.37295 0.37414 Eigenvalues --- 0.38071 0.41758 0.43699 0.51292 0.63851 Eigenvalues --- 0.72392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.84990717D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.76626 -2.71011 -0.80660 0.74151 0.00894 Iteration 1 RMS(Cart)= 0.02188636 RMS(Int)= 0.00025118 Iteration 2 RMS(Cart)= 0.00029648 RMS(Int)= 0.00007505 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 0.00013 0.00002 -0.00012 -0.00010 2.07799 R2 2.53682 -0.00001 0.00030 -0.00015 0.00018 2.53700 R3 2.73732 0.00011 0.00032 -0.00023 0.00016 2.73748 R4 2.07990 0.00007 -0.00038 -0.00010 -0.00049 2.07942 R5 2.80052 0.00046 0.00034 0.00059 0.00089 2.80141 R6 2.07837 0.00005 -0.00001 -0.00007 -0.00008 2.07829 R7 2.53670 0.00008 0.00010 0.00016 0.00030 2.53700 R8 2.07997 0.00003 -0.00031 -0.00004 -0.00035 2.07962 R9 2.80123 0.00006 0.00012 0.00050 0.00060 2.80183 R10 2.12877 -0.00025 -0.00101 0.00016 -0.00085 2.12792 R11 2.12488 0.00002 0.00026 -0.00027 -0.00002 2.12487 R12 2.87372 -0.00034 0.00011 -0.00041 -0.00038 2.87334 R13 2.12579 -0.00041 0.00012 -0.00004 0.00008 2.12587 R14 2.12922 -0.00032 0.00051 -0.00007 0.00044 2.12966 A1 2.12813 0.00001 0.00020 0.00012 0.00036 2.12849 A2 2.05019 0.00002 -0.00018 0.00005 -0.00009 2.05011 A3 2.10486 -0.00003 -0.00002 -0.00018 -0.00028 2.10458 A4 2.12102 -0.00004 0.00064 0.00003 0.00076 2.12178 A5 2.14605 0.00000 -0.00214 -0.00045 -0.00278 2.14327 A6 2.01583 0.00005 0.00148 0.00038 0.00196 2.01779 A7 2.05006 0.00003 0.00008 -0.00007 0.00004 2.05009 A8 2.10528 -0.00005 -0.00020 -0.00009 -0.00035 2.10493 A9 2.12785 0.00002 0.00012 0.00016 0.00031 2.12816 A10 2.12052 0.00000 0.00056 0.00016 0.00078 2.12130 A11 2.14615 0.00006 -0.00168 -0.00054 -0.00237 2.14378 A12 2.01627 -0.00006 0.00103 0.00039 0.00149 2.01776 A13 1.87891 0.00020 -0.00166 0.00001 -0.00154 1.87737 A14 1.89879 0.00013 0.00131 0.00087 0.00227 1.90107 A15 2.01307 -0.00003 -0.00246 -0.00109 -0.00387 2.00920 A16 1.85474 0.00022 -0.00101 0.00041 -0.00064 1.85410 A17 1.91128 -0.00037 0.00357 0.00019 0.00383 1.91511 A18 1.90058 -0.00012 0.00031 -0.00026 0.00016 1.90073 A19 2.01302 0.00005 -0.00205 -0.00099 -0.00334 2.00968 A20 1.89937 0.00014 0.00074 0.00104 0.00188 1.90125 A21 1.87977 0.00000 0.00028 -0.00033 0.00004 1.87981 A22 1.90327 -0.00036 0.00259 0.00009 0.00278 1.90605 A23 1.90735 -0.00003 0.00052 -0.00008 0.00050 1.90786 A24 1.85457 0.00023 -0.00218 0.00038 -0.00184 1.85272 D1 -0.00278 -0.00006 0.00481 -0.00119 0.00362 0.00085 D2 -3.11767 -0.00007 0.00540 0.00099 0.00639 -3.11128 D3 3.14053 -0.00012 0.00552 -0.00061 0.00493 -3.13772 D4 0.02564 -0.00012 0.00612 0.00157 0.00769 0.03334 D5 0.08694 0.00001 0.00974 0.00431 0.01405 0.10099 D6 -3.05288 -0.00003 0.01072 0.00428 0.01500 -3.03788 D7 -3.05629 0.00006 0.00905 0.00376 0.01280 -3.04349 D8 0.08707 0.00002 0.01004 0.00373 0.01375 0.10083 D9 1.91902 -0.00028 -0.02631 -0.01053 -0.03685 1.88217 D10 -2.36120 0.00015 -0.02769 -0.00961 -0.03725 -2.39846 D11 -0.22040 0.00007 -0.02800 -0.01004 -0.03802 -0.25842 D12 -1.19736 -0.00028 -0.02574 -0.00847 -0.03423 -1.23159 D13 0.80561 0.00015 -0.02712 -0.00754 -0.03463 0.77098 D14 2.94641 0.00007 -0.02743 -0.00798 -0.03539 2.91102 D15 3.13272 0.00005 -0.00674 0.00081 -0.00592 3.12681 D16 0.01605 0.00010 -0.00173 0.00036 -0.00137 0.01468 D17 -0.00702 0.00001 -0.00571 0.00079 -0.00492 -0.01194 D18 -3.12369 0.00005 -0.00070 0.00033 -0.00037 -3.12407 D19 -0.21119 -0.00016 -0.02053 -0.00889 -0.02939 -0.24058 D20 -2.35594 0.00017 -0.02307 -0.00912 -0.03214 -2.38808 D21 1.92375 -0.00016 -0.02103 -0.00992 -0.03096 1.89279 D22 2.95395 -0.00011 -0.01579 -0.00932 -0.02509 2.92886 D23 0.80920 0.00022 -0.01832 -0.00955 -0.02784 0.78136 D24 -1.19430 -0.00012 -0.01629 -0.01035 -0.02666 -1.22096 D25 0.29745 0.00005 0.03366 0.01299 0.04665 0.34410 D26 2.44013 -0.00002 0.03521 0.01373 0.04891 2.48905 D27 -1.82265 0.00004 0.03433 0.01418 0.04853 -1.77412 D28 -1.82460 0.00009 0.03482 0.01360 0.04845 -1.77615 D29 0.31808 0.00003 0.03637 0.01434 0.05072 0.36879 D30 2.33847 0.00008 0.03549 0.01479 0.05034 2.38881 D31 2.43731 0.00011 0.03388 0.01315 0.04701 2.48432 D32 -1.70320 0.00004 0.03544 0.01389 0.04928 -1.65392 D33 0.31720 0.00009 0.03455 0.01434 0.04890 0.36610 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.061177 0.001800 NO RMS Displacement 0.021916 0.001200 NO Predicted change in Energy=-9.759212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870630 1.742999 0.015644 2 1 0 -4.291204 2.083273 -0.941698 3 6 0 -4.076964 2.413058 1.160551 4 1 0 -4.678646 3.333940 1.188678 5 6 0 -3.078753 0.530040 0.003973 6 1 0 -2.863060 0.074557 -0.973544 7 6 0 -2.634887 -0.007476 1.151329 8 1 0 -2.043922 -0.935771 1.161427 9 6 0 -3.488455 1.992356 2.454501 10 1 0 -2.673955 2.726044 2.711938 11 1 0 -4.267486 2.092463 3.259134 12 6 0 -2.931965 0.577592 2.480894 13 1 0 -1.996159 0.559545 3.104983 14 1 0 -3.666912 -0.102407 2.998106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099624 0.000000 3 C 1.342521 2.138717 0.000000 4 H 2.135414 2.500557 1.100381 0.000000 5 C 1.448612 2.185604 2.424842 3.438757 0.000000 6 H 2.185724 2.464863 3.390650 4.312208 1.099785 7 C 2.425078 3.390484 2.817562 3.917066 1.342523 8 H 3.438822 4.311386 3.917642 5.017265 2.135223 9 C 2.481180 3.490965 1.482443 2.195156 2.882935 10 H 3.109407 4.046938 2.114993 2.590105 3.509897 11 H 3.286312 4.200910 2.131462 2.448899 3.801359 12 C 2.883873 3.978536 2.534416 3.509726 2.481723 13 H 3.802397 4.895366 3.397951 4.308739 3.284684 14 H 3.513133 4.548516 3.142024 4.013243 3.116208 6 7 8 9 10 6 H 0.000000 7 C 2.138663 0.000000 8 H 2.499971 1.100488 0.000000 9 C 3.977507 2.534987 3.511786 0.000000 10 H 4.544108 3.147881 4.026154 1.126048 0.000000 11 H 4.894887 3.393813 4.302884 1.124432 1.800053 12 C 3.491552 1.482667 2.195422 1.520505 2.176189 13 H 4.197751 2.132194 2.452685 2.168645 2.303825 14 H 4.056045 2.117704 2.588819 2.171493 3.011310 11 12 13 14 11 H 0.000000 12 C 2.164281 0.000000 13 H 2.744545 1.124964 0.000000 14 H 2.290475 1.126966 1.800282 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 -1.275295 -0.722243 -0.043991 2 1 0 -2.250207 -1.224632 -0.123529 3 6 0 -0.121244 -1.408127 -0.034324 4 1 0 -0.102962 -2.505974 -0.106682 5 6 0 -1.274259 0.723467 0.047658 6 1 0 -2.248428 1.227096 0.130596 7 6 0 -0.119987 1.408755 0.027548 8 1 0 -0.101918 2.507729 0.082348 9 6 0 1.200927 -0.753328 0.109689 10 1 0 1.587118 -0.990464 1.140517 11 1 0 1.922157 -1.225262 -0.612426 12 6 0 1.202581 0.751898 -0.105318 13 1 0 1.920983 1.228241 0.617552 14 1 0 1.596918 0.980736 -1.135942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1460626 5.0290635 2.6439291 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 131.6712181626 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001048 0.000112 0.000396 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277675496612E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0014 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 -0.000075683 0.000155658 0.000079209 2 1 -0.000169144 -0.000004691 -0.000104531 3 6 0.000017061 -0.000198166 -0.000351327 4 1 0.000084618 0.000211045 -0.000041279 5 6 0.000109586 -0.000226396 -0.000048973 6 1 -0.000022660 -0.000062911 -0.000041075 7 6 0.000057287 0.000330852 -0.000041912 8 1 0.000158838 0.000031444 0.000024728 9 6 -0.000455216 0.000375032 0.000708798 10 1 0.000608742 -0.000596588 -0.000183248 11 1 0.000062738 -0.000366065 0.000017393 12 6 0.000119438 -0.000786791 0.000882003 13 1 -0.000413677 0.000785371 -0.000416971 14 1 -0.000081928 0.000352206 -0.000482815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882003 RMS 0.000344716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680811 RMS 0.000230738 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.15D-05 DEPred=-9.76D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 3.0716D+00 5.6328D-01 Trust test= 2.21D+00 RLast= 1.88D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00709 0.00873 0.01481 0.01603 Eigenvalues --- 0.01667 0.02261 0.03853 0.04548 0.06291 Eigenvalues --- 0.07703 0.09628 0.10332 0.11270 0.15982 Eigenvalues --- 0.16006 0.16073 0.16126 0.19248 0.21528 Eigenvalues --- 0.21991 0.22134 0.28852 0.35101 0.36248 Eigenvalues --- 0.36433 0.37086 0.37232 0.37251 0.37546 Eigenvalues --- 0.38230 0.41674 0.43818 0.51590 0.66228 Eigenvalues --- 0.75045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.40742105D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.65859 -5.96440 1.82093 1.28656 0.19833 Iteration 1 RMS(Cart)= 0.03434874 RMS(Int)= 0.00060449 Iteration 2 RMS(Cart)= 0.00072454 RMS(Int)= 0.00012457 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 0.00015 0.00027 -0.00013 0.00013 2.07812 R2 2.53700 0.00005 -0.00001 0.00025 0.00035 2.53735 R3 2.73748 0.00023 0.00052 0.00063 0.00127 2.73875 R4 2.07942 0.00013 -0.00038 -0.00003 -0.00041 2.07901 R5 2.80141 0.00038 0.00222 -0.00135 0.00086 2.80227 R6 2.07829 0.00006 -0.00006 -0.00002 -0.00007 2.07822 R7 2.53700 0.00003 0.00056 -0.00053 0.00006 2.53706 R8 2.07962 0.00006 -0.00021 -0.00020 -0.00041 2.07921 R9 2.80183 0.00000 0.00154 -0.00100 0.00045 2.80229 R10 2.12792 0.00001 -0.00216 0.00123 -0.00092 2.12700 R11 2.12487 -0.00006 -0.00056 -0.00046 -0.00101 2.12385 R12 2.87334 -0.00064 -0.00020 -0.00005 -0.00037 2.87297 R13 2.12587 -0.00059 -0.00142 -0.00006 -0.00148 2.12440 R14 2.12966 -0.00038 -0.00128 0.00040 -0.00088 2.12878 A1 2.12849 0.00003 0.00042 0.00007 0.00053 2.12902 A2 2.05011 0.00007 0.00007 0.00011 0.00022 2.05033 A3 2.10458 -0.00010 -0.00049 -0.00018 -0.00074 2.10384 A4 2.12178 -0.00002 0.00066 0.00069 0.00145 2.12323 A5 2.14327 0.00001 -0.00322 -0.00083 -0.00425 2.13902 A6 2.01779 0.00001 0.00245 0.00016 0.00271 2.02050 A7 2.05009 0.00007 0.00034 0.00012 0.00055 2.05064 A8 2.10493 -0.00010 -0.00113 0.00004 -0.00124 2.10368 A9 2.12816 0.00004 0.00078 -0.00017 0.00070 2.12886 A10 2.12130 0.00000 0.00133 0.00013 0.00164 2.12294 A11 2.14378 0.00007 -0.00296 -0.00091 -0.00423 2.13954 A12 2.01776 -0.00007 0.00150 0.00071 0.00239 2.02015 A13 1.87737 0.00037 -0.00010 -0.00042 -0.00041 1.87696 A14 1.90107 0.00015 0.00355 0.00109 0.00478 1.90585 A15 2.00920 0.00001 -0.00621 -0.00030 -0.00698 2.00222 A16 1.85410 0.00032 0.00493 -0.00100 0.00387 1.85797 A17 1.91511 -0.00068 -0.00015 -0.00051 -0.00057 1.91453 A18 1.90073 -0.00014 -0.00107 0.00107 0.00016 1.90089 A19 2.00968 0.00011 -0.00543 -0.00069 -0.00667 2.00301 A20 1.90125 0.00026 0.00278 0.00129 0.00424 1.90549 A21 1.87981 -0.00003 0.00057 -0.00081 -0.00009 1.87972 A22 1.90605 -0.00064 -0.00099 -0.00022 -0.00103 1.90502 A23 1.90786 -0.00003 0.00020 0.00052 0.00084 1.90869 A24 1.85272 0.00038 0.00363 -0.00004 0.00352 1.85624 D1 0.00085 -0.00014 -0.00304 0.00118 -0.00184 -0.00100 D2 -3.11128 -0.00014 0.00170 0.00038 0.00208 -3.10920 D3 -3.13772 -0.00022 -0.00220 -0.00160 -0.00377 -3.14149 D4 0.03334 -0.00021 0.00254 -0.00241 0.00015 0.03349 D5 0.10099 0.00001 0.02206 0.00066 0.02273 0.12372 D6 -3.03788 -0.00007 0.02067 0.00037 0.02105 -3.01683 D7 -3.04349 0.00008 0.02125 0.00333 0.02457 -3.01892 D8 0.10083 0.00001 0.01987 0.00304 0.02289 0.12372 D9 1.88217 -0.00042 -0.04892 -0.00534 -0.05429 1.82788 D10 -2.39846 0.00023 -0.04140 -0.00619 -0.04752 -2.44598 D11 -0.25842 0.00017 -0.04444 -0.00416 -0.04855 -0.30697 D12 -1.23159 -0.00042 -0.04442 -0.00611 -0.05057 -1.28215 D13 0.77098 0.00023 -0.03690 -0.00695 -0.04380 0.72717 D14 2.91102 0.00017 -0.03994 -0.00493 -0.04484 2.86618 D15 3.12681 0.00015 -0.00067 0.00067 0.00002 3.12682 D16 0.01468 0.00018 0.00413 0.00350 0.00763 0.02231 D17 -0.01194 0.00007 -0.00212 0.00037 -0.00174 -0.01368 D18 -3.12407 0.00010 0.00268 0.00320 0.00587 -3.11819 D19 -0.24058 -0.00023 -0.04605 -0.00978 -0.05579 -0.29637 D20 -2.38808 0.00034 -0.04305 -0.01000 -0.05298 -2.44106 D21 1.89279 -0.00022 -0.04903 -0.01019 -0.05925 1.83354 D22 2.92886 -0.00020 -0.04151 -0.00710 -0.04859 2.88027 D23 0.78136 0.00036 -0.03851 -0.00733 -0.04578 0.73557 D24 -1.22096 -0.00020 -0.04448 -0.00751 -0.05204 -1.27301 D25 0.34410 0.00003 0.06297 0.00987 0.07280 0.41690 D26 2.48905 -0.00005 0.06196 0.01090 0.07281 2.56185 D27 -1.77412 0.00003 0.06587 0.01102 0.07691 -1.69721 D28 -1.77615 0.00006 0.06763 0.01103 0.07868 -1.69747 D29 0.36879 -0.00002 0.06662 0.01206 0.07868 0.44747 D30 2.38881 0.00005 0.07053 0.01218 0.08279 2.47160 D31 2.48432 0.00013 0.06240 0.01191 0.07427 2.55858 D32 -1.65392 0.00005 0.06139 0.01294 0.07427 -1.57966 D33 0.36610 0.00013 0.06530 0.01306 0.07837 0.44447 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.100739 0.001800 NO RMS Displacement 0.034426 0.001200 NO Predicted change in Energy=-4.761613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883386 1.734823 0.021056 2 1 0 -4.321358 2.062658 -0.932901 3 6 0 -4.088241 2.406186 1.165680 4 1 0 -4.704527 3.316944 1.198416 5 6 0 -3.067117 0.537372 0.005579 6 1 0 -2.834525 0.094123 -0.973641 7 6 0 -2.620730 0.001349 1.152692 8 1 0 -2.011462 -0.914777 1.162951 9 6 0 -3.471579 1.998593 2.451207 10 1 0 -2.630012 2.714542 2.665846 11 1 0 -4.220625 2.130534 3.278650 12 6 0 -2.950003 0.570875 2.481686 13 1 0 -2.039214 0.524952 3.139061 14 1 0 -3.720220 -0.097958 2.959635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099696 0.000000 3 C 1.342706 2.139252 0.000000 4 H 2.136248 2.502512 1.100164 0.000000 5 C 1.449284 2.186404 2.425076 3.439476 0.000000 6 H 2.186648 2.467278 3.390300 4.312924 1.099746 7 C 2.424836 3.389812 2.817268 3.916309 1.342553 8 H 3.439245 4.311999 3.916863 5.016106 2.136037 9 C 2.478869 3.489759 1.482897 2.197202 2.877473 10 H 3.086374 4.029465 2.114713 2.611485 3.465278 11 H 3.298823 4.213302 2.134982 2.443174 3.818604 12 C 2.877617 3.970572 2.528996 3.502289 2.479102 13 H 3.819255 4.914630 3.410540 4.320325 3.297794 14 H 3.467124 4.492378 3.102329 3.966396 3.091380 6 7 8 9 10 6 H 0.000000 7 C 2.139066 0.000000 8 H 2.502067 1.100272 0.000000 9 C 3.970192 2.529638 3.504179 0.000000 10 H 4.489352 3.106628 3.976588 1.125561 0.000000 11 H 4.914287 3.407755 4.316307 1.123895 1.801845 12 C 3.489973 1.482906 2.197063 1.520312 2.175228 13 H 4.210991 2.134943 2.445117 2.167124 2.316739 14 H 4.036336 2.117495 2.610579 2.171600 3.030680 11 12 13 14 11 H 0.000000 12 C 2.163832 0.000000 13 H 2.712183 1.124182 0.000000 14 H 2.306155 1.126502 1.801664 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 -1.270894 -0.725531 -0.054678 2 1 0 -2.243579 -1.229202 -0.152301 3 6 0 -0.114856 -1.408309 -0.038883 4 1 0 -0.090931 -2.505045 -0.122299 5 6 0 -1.274363 0.719457 0.056766 6 1 0 -2.249150 1.218547 0.157464 7 6 0 -0.122016 1.407983 0.034922 8 1 0 -0.104344 2.505919 0.104375 9 6 0 1.200824 -0.746007 0.132356 10 1 0 1.547202 -0.946513 1.184357 11 1 0 1.951090 -1.233061 -0.548101 12 6 0 1.197537 0.751614 -0.129306 13 1 0 1.943326 1.246459 0.550924 14 1 0 1.548990 0.947651 -1.181474 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1477469 5.0366489 2.6533016 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 131.7218224247 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001786 -0.000050 -0.001487 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277256819413E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 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 0.000081117 0.000132653 -0.000105692 2 1 -0.000122351 -0.000052336 -0.000025738 3 6 -0.000120864 -0.000213340 -0.000361600 4 1 0.000070338 0.000191134 -0.000043716 5 6 -0.000027037 0.000043333 -0.000233819 6 1 -0.000052290 -0.000021175 -0.000029029 7 6 -0.000073161 -0.000078856 -0.000017754 8 1 0.000190797 0.000045105 -0.000007572 9 6 -0.000550904 0.000141528 0.000486050 10 1 0.000662372 -0.000307676 0.000049945 11 1 0.000059783 -0.000281319 0.000028138 12 6 0.000241064 -0.000435317 0.000753155 13 1 -0.000224292 0.000647722 -0.000228664 14 1 -0.000134572 0.000188543 -0.000263705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753155 RMS 0.000268994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558965 RMS 0.000188527 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -4.19D-05 DEPred=-4.76D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 3.0716D+00 8.7979D-01 Trust test= 8.79D-01 RLast= 2.93D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00691 0.00881 0.01485 0.01594 Eigenvalues --- 0.01714 0.02260 0.03885 0.04539 0.06285 Eigenvalues --- 0.06727 0.09540 0.10245 0.11157 0.15695 Eigenvalues --- 0.16005 0.16022 0.16127 0.16433 0.21251 Eigenvalues --- 0.21678 0.22009 0.28844 0.35009 0.36021 Eigenvalues --- 0.36627 0.37070 0.37232 0.37242 0.37756 Eigenvalues --- 0.38233 0.40712 0.44145 0.47377 0.52016 Eigenvalues --- 0.71949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.68661365D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19021 0.77529 -4.46705 2.87007 0.63148 Iteration 1 RMS(Cart)= 0.00523848 RMS(Int)= 0.00012575 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00012465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 0.00006 0.00028 -0.00018 0.00011 2.07823 R2 2.53735 0.00008 -0.00011 0.00017 0.00005 2.53740 R3 2.73875 0.00005 0.00048 -0.00025 0.00012 2.73887 R4 2.07901 0.00012 0.00023 0.00000 0.00023 2.07924 R5 2.80227 0.00048 0.00101 -0.00002 0.00108 2.80335 R6 2.07822 0.00002 0.00004 -0.00007 -0.00003 2.07818 R7 2.53706 0.00030 0.00018 0.00023 0.00029 2.53735 R8 2.07921 0.00007 0.00017 -0.00006 0.00011 2.07932 R9 2.80229 0.00026 0.00048 0.00058 0.00105 2.80334 R10 2.12700 0.00031 -0.00035 0.00083 0.00048 2.12748 R11 2.12385 -0.00005 -0.00061 -0.00010 -0.00071 2.12314 R12 2.87297 -0.00045 0.00009 0.00045 0.00066 2.87363 R13 2.12440 -0.00034 -0.00127 0.00018 -0.00108 2.12331 R14 2.12878 -0.00013 -0.00148 0.00053 -0.00096 2.12782 A1 2.12902 0.00004 0.00004 0.00010 0.00005 2.12907 A2 2.05033 0.00004 0.00026 -0.00014 0.00003 2.05036 A3 2.10384 -0.00008 -0.00029 0.00004 -0.00009 2.10375 A4 2.12323 -0.00005 -0.00014 0.00017 -0.00016 2.12307 A5 2.13902 0.00006 0.00003 -0.00031 0.00008 2.13910 A6 2.02050 -0.00001 0.00006 0.00016 0.00004 2.02053 A7 2.05064 -0.00001 0.00025 -0.00034 -0.00012 2.05052 A8 2.10368 -0.00004 -0.00056 0.00033 -0.00017 2.10351 A9 2.12886 0.00004 0.00031 0.00001 0.00029 2.12915 A10 2.12294 -0.00001 0.00035 -0.00010 0.00019 2.12313 A11 2.13954 0.00002 -0.00021 -0.00034 -0.00038 2.13916 A12 2.02015 -0.00001 -0.00014 0.00044 0.00024 2.02039 A13 1.87696 0.00034 0.00157 0.00030 0.00164 1.87860 A14 1.90585 0.00014 0.00101 0.00082 0.00166 1.90751 A15 2.00222 0.00002 -0.00136 0.00005 -0.00076 2.00146 A16 1.85797 0.00021 0.00444 -0.00045 0.00405 1.86203 A17 1.91453 -0.00056 -0.00443 -0.00084 -0.00539 1.90915 A18 1.90089 -0.00013 -0.00068 0.00007 -0.00079 1.90010 A19 2.00301 0.00002 -0.00140 -0.00037 -0.00133 2.00167 A20 1.90549 0.00029 0.00086 0.00109 0.00180 1.90729 A21 1.87972 -0.00003 0.00017 -0.00035 -0.00034 1.87937 A22 1.90502 -0.00051 -0.00380 -0.00042 -0.00439 1.90063 A23 1.90869 -0.00002 -0.00019 -0.00009 -0.00036 1.90834 A24 1.85624 0.00027 0.00499 0.00018 0.00522 1.86147 D1 -0.00100 -0.00014 -0.00669 -0.00015 -0.00685 -0.00785 D2 -3.10920 -0.00011 -0.00460 -0.00082 -0.00540 -3.11460 D3 -3.14149 -0.00016 -0.00839 0.00193 -0.00650 3.13519 D4 0.03349 -0.00013 -0.00631 0.00126 -0.00505 0.02844 D5 0.12372 0.00002 0.00403 0.00084 0.00485 0.12857 D6 -3.01683 -0.00005 0.00081 0.00199 0.00282 -3.01401 D7 -3.01892 0.00003 0.00566 -0.00115 0.00452 -3.01440 D8 0.12372 -0.00003 0.00244 0.00000 0.00248 0.12620 D9 1.82788 -0.00033 -0.00339 -0.00293 -0.00633 1.82155 D10 -2.44598 0.00016 0.00314 -0.00288 0.00018 -2.44580 D11 -0.30697 0.00012 0.00207 -0.00211 -0.00012 -0.30709 D12 -1.28215 -0.00031 -0.00141 -0.00356 -0.00495 -1.28711 D13 0.72717 0.00018 0.00512 -0.00351 0.00156 0.72873 D14 2.86618 0.00014 0.00404 -0.00275 0.00126 2.86744 D15 3.12682 0.00016 0.00735 -0.00010 0.00721 3.13404 D16 0.02231 0.00012 0.00584 -0.00028 0.00556 0.02787 D17 -0.01368 0.00009 0.00400 0.00111 0.00509 -0.00859 D18 -3.11819 0.00005 0.00248 0.00093 0.00343 -3.11476 D19 -0.29637 -0.00012 -0.00958 -0.00055 -0.01020 -0.30657 D20 -2.44106 0.00031 -0.00425 -0.00057 -0.00490 -2.44596 D21 1.83354 -0.00015 -0.01063 -0.00116 -0.01180 1.82174 D22 2.88027 -0.00016 -0.01102 -0.00071 -0.01177 2.86850 D23 0.73557 0.00027 -0.00569 -0.00073 -0.00646 0.72911 D24 -1.27301 -0.00019 -0.01206 -0.00132 -0.01337 -1.28637 D25 0.41690 -0.00003 0.00544 0.00169 0.00713 0.42403 D26 2.56185 -0.00003 0.00258 0.00253 0.00516 2.56701 D27 -1.69721 0.00000 0.00633 0.00247 0.00876 -1.68845 D28 -1.69747 -0.00006 0.00776 0.00189 0.00957 -1.68790 D29 0.44747 -0.00006 0.00491 0.00273 0.00761 0.45508 D30 2.47160 -0.00003 0.00866 0.00267 0.01120 2.48280 D31 2.55858 0.00007 0.00527 0.00286 0.00816 2.56674 D32 -1.57966 0.00007 0.00242 0.00370 0.00619 -1.57346 D33 0.44447 0.00010 0.00616 0.00363 0.00979 0.45426 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.018663 0.001800 NO RMS Displacement 0.005240 0.001200 NO Predicted change in Energy=-4.503124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.886040 1.733164 0.021708 2 1 0 -4.328295 2.058064 -0.931342 3 6 0 -4.088203 2.406347 1.165773 4 1 0 -4.701349 3.319400 1.197648 5 6 0 -3.067380 0.537277 0.005783 6 1 0 -2.833747 0.095119 -0.973662 7 6 0 -2.618338 0.002942 1.152830 8 1 0 -2.001586 -0.908236 1.162723 9 6 0 -3.471004 1.998771 2.451708 10 1 0 -2.622766 2.708232 2.662926 11 1 0 -4.217507 2.132599 3.280634 12 6 0 -2.953041 0.569375 2.482413 13 1 0 -2.045624 0.525234 3.143581 14 1 0 -3.728119 -0.098074 2.953194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099752 0.000000 3 C 1.342733 2.139355 0.000000 4 H 2.136284 2.502546 1.100286 0.000000 5 C 1.449346 2.186528 2.425094 3.439565 0.000000 6 H 2.186612 2.467512 3.390077 4.312599 1.099727 7 C 2.424907 3.389874 2.817273 3.916610 1.342709 8 H 3.439488 4.312495 3.916688 5.016258 2.136337 9 C 2.479456 3.490486 1.483470 2.197835 2.877747 10 H 3.085879 4.031167 2.116626 2.615545 3.459932 11 H 3.300002 4.214092 2.136421 2.445696 3.820012 12 C 2.877492 3.970043 2.529151 3.502833 2.479476 13 H 3.819989 4.915806 3.409170 4.318205 3.299986 14 H 3.460055 4.483164 3.097848 3.963363 3.086661 6 7 8 9 10 6 H 0.000000 7 C 2.139360 0.000000 8 H 2.502669 1.100331 0.000000 9 C 3.970283 2.529320 3.503051 0.000000 10 H 4.483039 3.098225 3.964255 1.125813 0.000000 11 H 4.915806 3.408861 4.317700 1.123518 1.804470 12 C 3.490502 1.483464 2.197768 1.520659 2.171722 13 H 4.214003 2.136324 2.445522 2.163725 2.308593 14 H 4.032049 2.117341 2.615926 2.171257 3.030085 11 12 13 14 11 H 0.000000 12 C 2.163261 0.000000 13 H 2.705453 1.123609 0.000000 14 H 2.307081 1.125996 1.804314 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 -1.271641 -0.724059 -0.056533 2 1 0 -2.244630 -1.226358 -0.158728 3 6 0 -0.116490 -1.408299 -0.037251 4 1 0 -0.094145 -2.505545 -0.115871 5 6 0 -1.273621 0.720858 0.056668 6 1 0 -2.247888 1.220647 0.158720 7 6 0 -0.120221 1.407991 0.037079 8 1 0 -0.100615 2.505412 0.114599 9 6 0 1.200415 -0.747022 0.133509 10 1 0 1.543799 -0.938123 1.188508 11 1 0 1.951818 -1.235778 -0.543842 12 6 0 1.198395 0.750047 -0.133291 13 1 0 1.948428 1.241394 0.543854 14 1 0 1.542208 0.941256 -1.188327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483548 5.0347234 2.6539280 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 131.7224799648 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000124 0.000546 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277122173375E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0014 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 -0.000051912 0.000029278 0.000004979 2 1 0.000007820 0.000018588 -0.000009614 3 6 0.000006476 -0.000119194 0.000095472 4 1 0.000014093 0.000026768 0.000009722 5 6 0.000032497 0.000010436 0.000034053 6 1 -0.000008286 -0.000016510 -0.000015957 7 6 -0.000018976 0.000044496 0.000154663 8 1 -0.000000187 0.000014427 0.000005953 9 6 -0.000141121 -0.000066002 -0.000214576 10 1 0.000146035 0.000032940 0.000065336 11 1 0.000042631 -0.000016713 0.000016617 12 6 0.000088594 -0.000009344 -0.000113177 13 1 -0.000074207 0.000081701 -0.000017381 14 1 -0.000043458 -0.000030869 -0.000016090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214576 RMS 0.000067888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173576 RMS 0.000042957 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.35D-05 DEPred=-4.50D-06 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 3.0716D+00 1.2576D-01 Trust test= 2.99D+00 RLast= 4.19D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00631 0.00881 0.01488 0.01587 Eigenvalues --- 0.01694 0.02247 0.03782 0.04195 0.05270 Eigenvalues --- 0.06327 0.09505 0.10159 0.10941 0.12167 Eigenvalues --- 0.15996 0.16022 0.16090 0.16137 0.21196 Eigenvalues --- 0.21554 0.22009 0.29231 0.33166 0.35562 Eigenvalues --- 0.36566 0.37004 0.37134 0.37233 0.37299 Eigenvalues --- 0.37857 0.39905 0.42392 0.44262 0.51748 Eigenvalues --- 0.71742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.97255881D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88245 0.35405 -0.20399 -0.47588 0.44336 Iteration 1 RMS(Cart)= 0.00612860 RMS(Int)= 0.00002424 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 0.00001 0.00005 -0.00004 0.00001 2.07824 R2 2.53740 -0.00003 0.00005 -0.00002 0.00005 2.53745 R3 2.73887 0.00003 0.00031 0.00001 0.00033 2.73920 R4 2.07924 0.00001 -0.00005 0.00002 -0.00003 2.07921 R5 2.80335 -0.00013 0.00012 -0.00019 -0.00005 2.80330 R6 2.07818 0.00002 0.00000 0.00002 0.00002 2.07820 R7 2.53735 0.00001 -0.00001 0.00020 0.00018 2.53753 R8 2.07932 -0.00001 -0.00006 -0.00003 -0.00009 2.07923 R9 2.80334 -0.00017 -0.00003 -0.00016 -0.00021 2.80313 R10 2.12748 0.00014 -0.00018 0.00050 0.00031 2.12779 R11 2.12314 -0.00002 -0.00020 -0.00004 -0.00024 2.12290 R12 2.87363 -0.00012 -0.00013 -0.00011 -0.00025 2.87338 R13 2.12331 -0.00007 -0.00031 -0.00003 -0.00034 2.12298 R14 2.12782 0.00004 -0.00024 0.00027 0.00003 2.12785 A1 2.12907 0.00002 0.00009 0.00008 0.00017 2.12924 A2 2.05036 0.00003 0.00008 0.00008 0.00016 2.05052 A3 2.10375 -0.00005 -0.00017 -0.00015 -0.00033 2.10343 A4 2.12307 0.00001 0.00026 0.00007 0.00034 2.12341 A5 2.13910 0.00000 -0.00073 -0.00013 -0.00087 2.13823 A6 2.02053 -0.00001 0.00045 0.00003 0.00048 2.02101 A7 2.05052 0.00000 0.00015 -0.00014 0.00002 2.05054 A8 2.10351 0.00000 -0.00027 0.00014 -0.00016 2.10335 A9 2.12915 0.00000 0.00012 0.00000 0.00014 2.12929 A10 2.12313 0.00001 0.00031 0.00003 0.00037 2.12350 A11 2.13916 -0.00002 -0.00072 -0.00015 -0.00093 2.13824 A12 2.02039 0.00000 0.00037 0.00012 0.00052 2.02091 A13 1.87860 0.00006 -0.00003 0.00035 0.00031 1.87891 A14 1.90751 0.00000 0.00079 0.00032 0.00112 1.90863 A15 2.00146 0.00004 -0.00126 0.00005 -0.00126 2.00020 A16 1.86203 0.00001 0.00077 -0.00041 0.00035 1.86237 A17 1.90915 -0.00008 -0.00018 -0.00019 -0.00037 1.90878 A18 1.90010 -0.00003 0.00009 -0.00014 -0.00004 1.90007 A19 2.00167 0.00003 -0.00118 -0.00013 -0.00139 2.00029 A20 1.90729 0.00004 0.00067 0.00045 0.00114 1.90843 A21 1.87937 -0.00002 0.00002 -0.00015 -0.00012 1.87926 A22 1.90063 -0.00008 -0.00025 -0.00020 -0.00043 1.90021 A23 1.90834 0.00001 0.00018 0.00009 0.00029 1.90863 A24 1.86147 0.00003 0.00071 -0.00006 0.00065 1.86211 D1 -0.00785 0.00000 -0.00049 -0.00015 -0.00064 -0.00849 D2 -3.11460 0.00001 0.00032 0.00081 0.00113 -3.11347 D3 3.13519 -0.00002 -0.00129 0.00007 -0.00122 3.13397 D4 0.02844 -0.00001 -0.00048 0.00103 0.00055 0.02899 D5 0.12857 -0.00001 0.00370 -0.00065 0.00305 0.13163 D6 -3.01401 -0.00002 0.00307 0.00019 0.00326 -3.01075 D7 -3.01440 0.00000 0.00447 -0.00086 0.00361 -3.01079 D8 0.12620 0.00000 0.00384 -0.00002 0.00382 0.13002 D9 1.82155 -0.00003 -0.00863 -0.00151 -0.01016 1.81139 D10 -2.44580 0.00001 -0.00736 -0.00165 -0.00900 -2.45479 D11 -0.30709 0.00000 -0.00753 -0.00155 -0.00908 -0.31617 D12 -1.28711 -0.00002 -0.00787 -0.00061 -0.00848 -1.29559 D13 0.72873 0.00002 -0.00659 -0.00074 -0.00732 0.72141 D14 2.86744 0.00001 -0.00676 -0.00065 -0.00741 2.86003 D15 3.13404 0.00001 0.00043 -0.00035 0.00009 3.13412 D16 0.02787 0.00001 0.00166 -0.00040 0.00126 0.02912 D17 -0.00859 0.00001 -0.00023 0.00054 0.00031 -0.00829 D18 -3.11476 0.00001 0.00100 0.00048 0.00148 -3.11329 D19 -0.30657 -0.00002 -0.00960 -0.00014 -0.00974 -0.31631 D20 -2.44596 0.00004 -0.00895 -0.00013 -0.00907 -2.45504 D21 1.82174 0.00000 -0.01014 -0.00022 -0.01037 1.81137 D22 2.86850 -0.00002 -0.00844 -0.00019 -0.00864 2.85987 D23 0.72911 0.00003 -0.00780 -0.00018 -0.00797 0.72114 D24 -1.28637 -0.00001 -0.00898 -0.00027 -0.00926 -1.29563 D25 0.42403 0.00003 0.01199 0.00109 0.01308 0.43711 D26 2.56701 0.00003 0.01183 0.00143 0.01326 2.58028 D27 -1.68845 0.00003 0.01265 0.00130 0.01396 -1.67449 D28 -1.68790 -0.00002 0.01307 0.00075 0.01381 -1.67409 D29 0.45508 -0.00001 0.01290 0.00110 0.01400 0.46908 D30 2.48280 -0.00002 0.01372 0.00096 0.01469 2.49749 D31 2.56674 0.00003 0.01220 0.00143 0.01362 2.58036 D32 -1.57346 0.00004 0.01203 0.00177 0.01380 -1.55966 D33 0.45426 0.00003 0.01286 0.00164 0.01450 0.46876 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017508 0.001800 NO RMS Displacement 0.006132 0.001200 NO Predicted change in Energy=-9.982342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.888361 1.731727 0.022652 2 1 0 -4.333257 2.054640 -0.929849 3 6 0 -4.090525 2.404883 1.166766 4 1 0 -4.705856 3.316412 1.199546 5 6 0 -3.065299 0.538658 0.006176 6 1 0 -2.829035 0.098484 -0.973541 7 6 0 -2.615819 0.004552 1.153267 8 1 0 -1.995751 -0.904311 1.163308 9 6 0 -3.468070 1.999694 2.450888 10 1 0 -2.614968 2.705765 2.654626 11 1 0 -4.208666 2.139126 3.284005 12 6 0 -2.956296 0.568227 2.482431 13 1 0 -2.053713 0.519594 3.149573 14 1 0 -3.737384 -0.097238 2.946067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099756 0.000000 3 C 1.342761 2.139482 0.000000 4 H 2.136494 2.503043 1.100269 0.000000 5 C 1.449523 2.186793 2.425048 3.439692 0.000000 6 H 2.186791 2.468023 3.389948 4.312752 1.099736 7 C 2.425033 3.389959 2.817184 3.916479 1.342803 8 H 3.439733 4.312844 3.916485 5.016023 2.136597 9 C 2.478867 3.490122 1.483441 2.198117 2.876364 10 H 3.081812 4.028020 2.116961 2.619534 3.451585 11 H 3.302271 4.216542 2.137121 2.445029 3.822690 12 C 2.876280 3.968513 2.527994 3.501324 2.478829 13 H 3.822673 4.918777 3.410929 4.319567 3.302213 14 H 3.451704 4.473071 3.090506 3.954906 3.082048 6 7 8 9 10 6 H 0.000000 7 C 2.139532 0.000000 8 H 2.503215 1.100281 0.000000 9 C 3.968587 2.527992 3.501261 0.000000 10 H 4.472956 3.090409 3.954758 1.125979 0.000000 11 H 4.918771 3.410808 4.319359 1.123391 1.804736 12 C 3.490071 1.483351 2.197976 1.520528 2.171457 13 H 4.216458 2.136929 2.444608 2.163160 2.310698 14 H 4.028241 2.117167 2.619710 2.171372 3.033411 11 12 13 14 11 H 0.000000 12 C 2.163025 0.000000 13 H 2.699034 1.123432 0.000000 14 H 2.310332 1.126011 1.804617 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 -1.272414 -0.722005 -0.058355 2 1 0 -2.246064 -1.222474 -0.163225 3 6 0 -0.118309 -1.408043 -0.038297 4 1 0 -0.097149 -2.505194 -0.118321 5 6 0 -1.271985 0.722814 0.058327 6 1 0 -2.245318 1.223882 0.163081 7 6 0 -0.117384 1.408098 0.038341 8 1 0 -0.095380 2.505235 0.118499 9 6 0 1.198564 -0.748098 0.137531 10 1 0 1.534576 -0.933076 1.196166 11 1 0 1.954289 -1.240789 -0.531904 12 6 0 1.198971 0.747340 -0.137549 13 1 0 1.954953 1.239778 0.531850 14 1 0 1.535433 0.931997 -1.196131 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488558 5.0365440 2.6559447 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 131.7337190661 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000328 -0.000012 0.000803 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277113499890E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0014 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 0.000021473 -0.000027491 -0.000020092 2 1 0.000006398 -0.000005012 0.000007328 3 6 0.000028160 -0.000000769 0.000045758 4 1 -0.000008525 -0.000006214 0.000007241 5 6 -0.000014856 0.000004907 0.000042352 6 1 0.000004240 0.000003932 0.000000796 7 6 -0.000039615 -0.000011400 -0.000038762 8 1 0.000002540 0.000009483 -0.000011935 9 6 -0.000076969 -0.000019047 -0.000104408 10 1 0.000043378 0.000019538 0.000041381 11 1 0.000005774 0.000008124 0.000017749 12 6 0.000067305 0.000023811 -0.000020062 13 1 -0.000013961 0.000019830 0.000017474 14 1 -0.000025342 -0.000019692 0.000015180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104408 RMS 0.000030681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052605 RMS 0.000014427 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -8.67D-07 DEPred=-9.98D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 5.25D-02 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00629 0.00914 0.01493 0.01612 Eigenvalues --- 0.01689 0.02250 0.03724 0.04244 0.05216 Eigenvalues --- 0.06309 0.09490 0.10066 0.10676 0.11660 Eigenvalues --- 0.16002 0.16044 0.16082 0.16137 0.21151 Eigenvalues --- 0.21523 0.21989 0.30205 0.32579 0.35530 Eigenvalues --- 0.36378 0.36974 0.37084 0.37232 0.37265 Eigenvalues --- 0.37940 0.39731 0.42092 0.44206 0.51941 Eigenvalues --- 0.71757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.84283284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00919 -0.00793 -0.03464 0.00411 0.02928 Iteration 1 RMS(Cart)= 0.00158105 RMS(Int)= 0.00001772 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07824 -0.00001 0.00000 -0.00001 -0.00001 2.07822 R2 2.53745 0.00001 -0.00002 0.00004 0.00001 2.53746 R3 2.73920 -0.00003 -0.00004 -0.00004 -0.00010 2.73910 R4 2.07921 0.00000 0.00003 0.00000 0.00003 2.07923 R5 2.80330 -0.00005 -0.00005 -0.00014 -0.00019 2.80311 R6 2.07820 0.00000 0.00000 0.00000 0.00001 2.07821 R7 2.53753 -0.00004 -0.00001 -0.00008 -0.00009 2.53743 R8 2.07923 -0.00001 0.00002 -0.00002 0.00000 2.07923 R9 2.80313 0.00001 -0.00003 0.00003 0.00000 2.80313 R10 2.12779 0.00005 0.00006 0.00010 0.00015 2.12795 R11 2.12290 0.00001 0.00003 0.00002 0.00005 2.12296 R12 2.87338 -0.00001 0.00002 0.00001 0.00005 2.87343 R13 2.12298 0.00000 0.00004 -0.00001 0.00003 2.12301 R14 2.12785 0.00004 0.00002 0.00007 0.00008 2.12793 A1 2.12924 0.00000 -0.00003 0.00001 -0.00003 2.12921 A2 2.05052 0.00000 0.00000 -0.00002 -0.00003 2.05049 A3 2.10343 0.00000 0.00003 0.00001 0.00005 2.10348 A4 2.12341 0.00001 -0.00007 0.00004 -0.00004 2.12337 A5 2.13823 0.00000 0.00022 -0.00004 0.00022 2.13845 A6 2.02101 0.00000 -0.00014 0.00001 -0.00016 2.02086 A7 2.05054 0.00000 -0.00002 0.00000 -0.00003 2.05051 A8 2.10335 0.00001 0.00005 0.00003 0.00009 2.10345 A9 2.12929 0.00000 -0.00003 -0.00002 -0.00006 2.12922 A10 2.12350 -0.00001 -0.00007 -0.00005 -0.00014 2.12336 A11 2.13824 -0.00001 0.00020 -0.00004 0.00021 2.13844 A12 2.02091 0.00001 -0.00012 0.00009 -0.00005 2.02086 A13 1.87891 0.00002 0.00006 0.00010 0.00014 1.87906 A14 1.90863 0.00000 -0.00021 0.00011 -0.00013 1.90850 A15 2.00020 0.00000 0.00033 0.00002 0.00043 2.00063 A16 1.86237 -0.00001 -0.00010 -0.00017 -0.00026 1.86211 A17 1.90878 -0.00002 -0.00010 -0.00012 -0.00024 1.90854 A18 1.90007 0.00000 -0.00001 0.00004 0.00000 1.90007 A19 2.00029 0.00000 0.00031 -0.00002 0.00036 2.00065 A20 1.90843 0.00003 -0.00018 0.00021 0.00000 1.90843 A21 1.87926 0.00000 0.00000 -0.00003 -0.00006 1.87920 A22 1.90021 -0.00002 -0.00006 -0.00009 -0.00017 1.90003 A23 1.90863 0.00000 -0.00004 -0.00002 -0.00008 1.90855 A24 1.86211 0.00000 -0.00005 -0.00004 -0.00008 1.86203 D1 -0.00849 0.00000 -0.00006 0.00039 0.00033 -0.00815 D2 -3.11347 0.00000 -0.00025 -0.00015 -0.00040 -3.11386 D3 3.13397 0.00001 -0.00004 0.00052 0.00048 3.13445 D4 0.02899 0.00000 -0.00023 -0.00002 -0.00025 0.02874 D5 0.13163 0.00000 -0.00114 0.00049 -0.00064 0.13098 D6 -3.01075 0.00000 -0.00111 0.00019 -0.00091 -3.01166 D7 -3.01079 0.00000 -0.00116 0.00037 -0.00078 -3.01158 D8 0.13002 0.00000 -0.00113 0.00007 -0.00106 0.12896 D9 1.81139 0.00000 0.00279 -0.00014 0.00265 1.81404 D10 -2.45479 0.00000 0.00259 -0.00022 0.00236 -2.45244 D11 -0.31617 0.00001 0.00265 -0.00007 0.00257 -0.31360 D12 -1.29559 -0.00001 0.00261 -0.00065 0.00196 -1.29363 D13 0.72141 0.00000 0.00241 -0.00073 0.00167 0.72308 D14 2.86003 0.00000 0.00247 -0.00058 0.00188 2.86191 D15 3.13412 0.00001 0.00018 0.00019 0.00037 3.13449 D16 0.02912 0.00000 -0.00020 -0.00003 -0.00022 0.02890 D17 -0.00829 0.00000 0.00021 -0.00012 0.00009 -0.00820 D18 -3.11329 -0.00001 -0.00017 -0.00034 -0.00051 -3.11379 D19 -0.31631 0.00000 0.00262 -0.00005 0.00256 -0.31375 D20 -2.45504 0.00001 0.00262 -0.00008 0.00253 -2.45251 D21 1.81137 0.00000 0.00277 -0.00012 0.00266 1.81403 D22 2.85987 0.00000 0.00226 -0.00026 0.00200 2.86187 D23 0.72114 0.00001 0.00226 -0.00028 0.00197 0.72312 D24 -1.29563 -0.00001 0.00242 -0.00032 0.00210 -1.29354 D25 0.43711 -0.00001 -0.00367 0.00011 -0.00355 0.43356 D26 2.58028 0.00001 -0.00373 0.00030 -0.00343 2.57685 D27 -1.67449 0.00000 -0.00385 0.00019 -0.00367 -1.67816 D28 -1.67409 -0.00002 -0.00391 0.00006 -0.00385 -1.67795 D29 0.46908 0.00000 -0.00397 0.00024 -0.00373 0.46534 D30 2.49749 -0.00002 -0.00409 0.00013 -0.00397 2.49352 D31 2.58036 0.00000 -0.00372 0.00030 -0.00342 2.57694 D32 -1.55966 0.00002 -0.00379 0.00049 -0.00329 -1.56295 D33 0.46876 0.00001 -0.00390 0.00037 -0.00353 0.46523 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004444 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-4.212179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.887773 1.732084 0.022385 2 1 0 -4.331972 2.055509 -0.930259 3 6 0 -4.089853 2.405301 1.166487 4 1 0 -4.704664 3.317203 1.199103 5 6 0 -3.065947 0.538226 0.006105 6 1 0 -2.830300 0.097568 -0.973549 7 6 0 -2.616525 0.004087 1.153144 8 1 0 -1.997092 -0.905212 1.163056 9 6 0 -3.468904 1.999419 2.451003 10 1 0 -2.616808 2.706195 2.656948 11 1 0 -4.210914 2.137442 3.283135 12 6 0 -2.955464 0.568516 2.482382 13 1 0 -2.051750 0.521399 3.148125 14 1 0 -3.735032 -0.097523 2.947852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099749 0.000000 3 C 1.342768 2.139467 0.000000 4 H 2.136487 2.502989 1.100283 0.000000 5 C 1.449469 2.186720 2.425044 3.439673 0.000000 6 H 2.186727 2.467879 3.389964 4.312738 1.099741 7 C 2.425007 3.389935 2.817215 3.916526 1.342753 8 H 3.439642 4.312715 3.916523 5.016078 2.136470 9 C 2.478932 3.490124 1.483340 2.197933 2.876627 10 H 3.083045 4.029049 2.117043 2.618738 3.453807 11 H 3.301700 4.215929 2.136961 2.445161 3.821959 12 C 2.876574 3.968885 2.528279 3.501683 2.478926 13 H 3.821909 4.917939 3.410255 4.318931 3.301692 14 H 3.453860 4.475671 3.092457 3.957103 3.083137 6 7 8 9 10 6 H 0.000000 7 C 2.139454 0.000000 8 H 2.502975 1.100282 0.000000 9 C 3.968930 2.528307 3.501702 0.000000 10 H 4.475602 3.092379 3.957021 1.126061 0.000000 11 H 4.917981 3.410299 4.318968 1.123420 1.804651 12 C 3.490117 1.483352 2.197948 1.520555 2.171366 13 H 4.215918 2.136944 2.445138 2.163065 2.309519 14 H 4.029142 2.117158 2.618835 2.171370 3.032472 11 12 13 14 11 H 0.000000 12 C 2.163074 0.000000 13 H 2.700336 1.123447 0.000000 14 H 2.309534 1.126054 1.804609 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 -1.272079 -0.722777 -0.057865 2 1 0 -2.245463 -1.223897 -0.162023 3 6 0 -0.117557 -1.408132 -0.037947 4 1 0 -0.095817 -2.505306 -0.117690 5 6 0 -1.272511 0.722067 0.057828 6 1 0 -2.246178 1.222621 0.161984 7 6 0 -0.118385 1.408059 0.038002 8 1 0 -0.097268 2.505242 0.117785 9 6 0 1.199105 -0.747602 0.136404 10 1 0 1.537366 -0.933849 1.194187 11 1 0 1.953907 -1.239093 -0.534999 12 6 0 1.198652 0.748274 -0.136438 13 1 0 1.953167 1.240198 0.535016 14 1 0 1.536939 0.934749 -1.194166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487938 5.0362594 2.6554803 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 131.7315350592 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000003 -0.000302 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277113009903E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0014 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 -0.000009444 -0.000002249 0.000001133 2 1 0.000005713 0.000003145 0.000001015 3 6 -0.000018003 -0.000021339 0.000005344 4 1 0.000005385 0.000003612 -0.000002879 5 6 0.000003874 0.000020687 -0.000006666 6 1 -0.000005178 -0.000003730 -0.000002394 7 6 0.000005097 0.000004573 0.000029444 8 1 -0.000003838 -0.000003229 0.000001078 9 6 0.000008045 -0.000003364 -0.000038352 10 1 0.000007470 0.000006003 0.000014864 11 1 0.000002314 0.000001360 0.000009851 12 6 0.000014701 0.000001354 -0.000020243 13 1 -0.000008416 0.000001342 0.000003907 14 1 -0.000007719 -0.000008166 0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038352 RMS 0.000011225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020786 RMS 0.000005087 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -4.90D-08 DEPred=-4.21D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.36D-02 DXMaxT set to 1.83D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00626 0.01001 0.01495 0.01664 Eigenvalues --- 0.01710 0.02243 0.03841 0.04055 0.05334 Eigenvalues --- 0.06068 0.09367 0.09537 0.10335 0.11430 Eigenvalues --- 0.15995 0.16004 0.16092 0.16150 0.21177 Eigenvalues --- 0.21528 0.21937 0.30228 0.32156 0.34969 Eigenvalues --- 0.36109 0.36855 0.37028 0.37226 0.37280 Eigenvalues --- 0.37951 0.39822 0.41780 0.43713 0.52826 Eigenvalues --- 0.71485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.71583299D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88751 0.29713 -0.19265 -0.02066 0.02866 Iteration 1 RMS(Cart)= 0.00033014 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R2 2.53746 -0.00001 0.00000 0.00001 0.00000 2.53747 R3 2.73910 -0.00001 0.00004 -0.00004 -0.00001 2.73909 R4 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 R5 2.80311 0.00000 -0.00002 0.00001 -0.00001 2.80310 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.53743 0.00002 0.00004 -0.00001 0.00003 2.53746 R8 2.07923 0.00000 -0.00001 0.00000 -0.00001 2.07923 R9 2.80313 -0.00002 -0.00006 0.00005 -0.00001 2.80312 R10 2.12795 0.00001 0.00006 -0.00002 0.00004 2.12799 R11 2.12296 0.00001 -0.00002 0.00003 0.00002 2.12297 R12 2.87343 -0.00001 -0.00005 0.00003 -0.00001 2.87342 R13 2.12301 0.00000 -0.00001 0.00000 -0.00002 2.12299 R14 2.12793 0.00001 0.00003 0.00002 0.00005 2.12798 A1 2.12921 0.00000 0.00002 0.00000 0.00002 2.12923 A2 2.05049 0.00000 0.00003 -0.00001 0.00001 2.05050 A3 2.10348 0.00000 -0.00004 0.00001 -0.00002 2.10346 A4 2.12337 0.00000 0.00003 -0.00001 0.00001 2.12338 A5 2.13845 0.00000 -0.00006 -0.00001 -0.00006 2.13839 A6 2.02086 0.00000 0.00003 0.00002 0.00004 2.02090 A7 2.05051 0.00000 -0.00001 0.00000 -0.00001 2.05050 A8 2.10345 0.00000 0.00000 0.00001 0.00001 2.10346 A9 2.12922 0.00000 0.00001 0.00000 0.00000 2.12923 A10 2.12336 0.00000 0.00004 -0.00002 0.00001 2.12337 A11 2.13844 0.00000 -0.00007 -0.00001 -0.00006 2.13839 A12 2.02086 0.00000 0.00003 0.00002 0.00005 2.02091 A13 1.87906 0.00001 0.00004 0.00007 0.00010 1.87916 A14 1.90850 0.00000 0.00007 0.00001 0.00008 1.90857 A15 2.00063 0.00000 -0.00007 -0.00002 -0.00006 2.00056 A16 1.86211 0.00000 -0.00005 -0.00004 -0.00009 1.86202 A17 1.90854 0.00000 0.00002 -0.00001 0.00000 1.90854 A18 1.90007 0.00000 -0.00001 -0.00001 -0.00003 1.90004 A19 2.00065 0.00000 -0.00009 -0.00002 -0.00009 2.00056 A20 1.90843 0.00000 0.00007 0.00008 0.00014 1.90858 A21 1.87920 0.00000 -0.00001 -0.00001 -0.00002 1.87918 A22 1.90003 0.00000 0.00001 0.00000 0.00000 1.90003 A23 1.90855 0.00000 0.00004 -0.00004 0.00000 1.90855 A24 1.86203 0.00000 -0.00001 -0.00001 -0.00002 1.86201 D1 -0.00815 0.00000 -0.00005 0.00002 -0.00003 -0.00819 D2 -3.11386 0.00000 0.00024 0.00006 0.00029 -3.11357 D3 3.13445 0.00000 -0.00012 -0.00004 -0.00016 3.13429 D4 0.02874 0.00000 0.00017 0.00000 0.00017 0.02891 D5 0.13098 -0.00001 -0.00005 -0.00009 -0.00015 0.13084 D6 -3.01166 0.00000 0.00008 0.00000 0.00008 -3.01158 D7 -3.01158 0.00000 0.00001 -0.00004 -0.00002 -3.01160 D8 0.12896 0.00000 0.00015 0.00005 0.00020 0.12916 D9 1.81404 0.00000 -0.00057 -0.00005 -0.00061 1.81343 D10 -2.45244 0.00000 -0.00057 -0.00006 -0.00063 -2.45306 D11 -0.31360 -0.00001 -0.00057 -0.00007 -0.00065 -0.31425 D12 -1.29363 0.00000 -0.00030 -0.00001 -0.00030 -1.29393 D13 0.72308 0.00000 -0.00030 -0.00002 -0.00032 0.72276 D14 2.86191 0.00000 -0.00030 -0.00003 -0.00034 2.86157 D15 3.13449 0.00000 -0.00008 -0.00010 -0.00019 3.13431 D16 0.02890 0.00000 -0.00001 -0.00002 -0.00003 0.02887 D17 -0.00820 0.00000 0.00006 -0.00001 0.00005 -0.00815 D18 -3.11379 0.00000 0.00013 0.00007 0.00020 -3.11359 D19 -0.31375 0.00000 -0.00041 -0.00005 -0.00045 -0.31421 D20 -2.45251 0.00000 -0.00040 -0.00009 -0.00050 -2.45300 D21 1.81403 0.00000 -0.00042 -0.00011 -0.00053 1.81350 D22 2.86187 0.00000 -0.00033 0.00003 -0.00030 2.86156 D23 0.72312 0.00000 -0.00033 -0.00001 -0.00035 0.72277 D24 -1.29354 0.00000 -0.00035 -0.00003 -0.00038 -1.29391 D25 0.43356 0.00001 0.00067 0.00009 0.00076 0.43431 D26 2.57685 0.00001 0.00071 0.00017 0.00088 2.57772 D27 -1.67816 0.00001 0.00071 0.00014 0.00085 -1.67731 D28 -1.67795 -0.00001 0.00065 0.00002 0.00067 -1.67728 D29 0.46534 0.00000 0.00069 0.00010 0.00079 0.46613 D30 2.49352 -0.00001 0.00070 0.00007 0.00076 2.49428 D31 2.57694 0.00000 0.00071 0.00008 0.00079 2.57774 D32 -1.56295 0.00001 0.00074 0.00017 0.00091 -1.56204 D33 0.46523 0.00000 0.00075 0.00013 0.00088 0.46611 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.641853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,12) 1.4834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5206 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9948 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.4845 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5206 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6599 -DE/DX = 0.0 ! ! A5 A(1,3,9) 122.5241 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.7866 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.4857 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.5187 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9955 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.6596 -DE/DX = 0.0 ! ! A11 A(5,7,12) 122.5238 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.787 -DE/DX = 0.0 ! ! A13 A(3,9,10) 107.662 -DE/DX = 0.0 ! ! A14 A(3,9,11) 109.3489 -DE/DX = 0.0 ! ! A15 A(3,9,12) 114.6275 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6913 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3512 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.866 -DE/DX = 0.0 ! ! A19 A(7,12,9) 114.6287 -DE/DX = 0.0 ! ! A20 A(7,12,13) 109.3452 -DE/DX = 0.0 ! ! A21 A(7,12,14) 107.6704 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8638 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.352 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6864 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4672 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.4113 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.5909 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.6468 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 7.5048 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -172.5554 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -172.5507 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 7.3891 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) 103.9371 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) -140.5142 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -17.9679 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -74.1195 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) 41.4292 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 163.9755 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 179.5933 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.6559 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.4697 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -178.4072 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -17.9768 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -140.5183 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 103.9362 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 163.9729 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 41.4315 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -74.1141 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 24.8409 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) 147.6424 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) -96.1515 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) -96.1392 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.6622 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 142.8683 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) 147.6481 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -89.5505 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.6556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.887773 1.732084 0.022385 2 1 0 -4.331972 2.055509 -0.930259 3 6 0 -4.089853 2.405301 1.166487 4 1 0 -4.704664 3.317203 1.199103 5 6 0 -3.065947 0.538226 0.006105 6 1 0 -2.830300 0.097568 -0.973549 7 6 0 -2.616525 0.004087 1.153144 8 1 0 -1.997092 -0.905212 1.163056 9 6 0 -3.468904 1.999419 2.451003 10 1 0 -2.616808 2.706195 2.656948 11 1 0 -4.210914 2.137442 3.283135 12 6 0 -2.955464 0.568516 2.482382 13 1 0 -2.051750 0.521399 3.148125 14 1 0 -3.735032 -0.097523 2.947852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099749 0.000000 3 C 1.342768 2.139467 0.000000 4 H 2.136487 2.502989 1.100283 0.000000 5 C 1.449469 2.186720 2.425044 3.439673 0.000000 6 H 2.186727 2.467879 3.389964 4.312738 1.099741 7 C 2.425007 3.389935 2.817215 3.916526 1.342753 8 H 3.439642 4.312715 3.916523 5.016078 2.136470 9 C 2.478932 3.490124 1.483340 2.197933 2.876627 10 H 3.083045 4.029049 2.117043 2.618738 3.453807 11 H 3.301700 4.215929 2.136961 2.445161 3.821959 12 C 2.876574 3.968885 2.528279 3.501683 2.478926 13 H 3.821909 4.917939 3.410255 4.318931 3.301692 14 H 3.453860 4.475671 3.092457 3.957103 3.083137 6 7 8 9 10 6 H 0.000000 7 C 2.139454 0.000000 8 H 2.502975 1.100282 0.000000 9 C 3.968930 2.528307 3.501702 0.000000 10 H 4.475602 3.092379 3.957021 1.126061 0.000000 11 H 4.917981 3.410299 4.318968 1.123420 1.804651 12 C 3.490117 1.483352 2.197948 1.520555 2.171366 13 H 4.215918 2.136944 2.445138 2.163065 2.309519 14 H 4.029142 2.117158 2.618835 2.171370 3.032472 11 12 13 14 11 H 0.000000 12 C 2.163074 0.000000 13 H 2.700336 1.123447 0.000000 14 H 2.309534 1.126054 1.804609 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 -1.272079 -0.722777 -0.057865 2 1 0 -2.245463 -1.223897 -0.162023 3 6 0 -0.117557 -1.408132 -0.037947 4 1 0 -0.095817 -2.505306 -0.117690 5 6 0 -1.272511 0.722067 0.057828 6 1 0 -2.246178 1.222621 0.161984 7 6 0 -0.118385 1.408059 0.038002 8 1 0 -0.097268 2.505242 0.117785 9 6 0 1.199105 -0.747602 0.136404 10 1 0 1.537366 -0.933849 1.194187 11 1 0 1.953907 -1.239093 -0.534999 12 6 0 1.198652 0.748274 -0.136438 13 1 0 1.953167 1.240198 0.535016 14 1 0 1.536939 0.934749 -1.194166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487938 5.0362594 2.6554803 ********************************************************************** 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 -- -1.42069 -1.15738 -1.15730 -0.87773 -0.83007 Alpha occ. eigenvalues -- -0.63834 -0.61850 -0.56629 -0.54909 -0.51334 Alpha occ. eigenvalues -- -0.49094 -0.46146 -0.43088 -0.41919 -0.41669 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01681 0.08255 0.14004 0.14308 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16478 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19184 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877243 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140034 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872730 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877243 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912195 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129135 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913755 0.000000 14 H 0.000000 0.912191 Mulliken charges: 1 1 C -0.140042 2 H 0.127267 3 C -0.154913 4 H 0.122757 5 C -0.140034 6 H 0.127270 7 C -0.154910 8 H 0.122757 9 C -0.129136 10 H 0.087805 11 H 0.086260 12 C -0.129135 13 H 0.086245 14 H 0.087809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012775 3 C -0.032156 5 C -0.012764 7 C -0.032153 9 C 0.044929 12 C 0.044918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4316 Y= 0.0001 Z= 0.0000 Tot= 0.4316 N-N= 1.317315350592D+02 E-N=-2.214817484016D+02 KE=-2.018624930752D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C6H8|AL1913|15-Oct-2015|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.8877734637,1.7320839042,0.0223848716|H,-4.33197209 07,2.0555094117,-0.9302590834|C,-4.0898525987,2.4053008966,1.166487073 2|H,-4.7046642129,3.3172030919,1.1991028791|C,-3.0659474801,0.53822594 55,0.0061046097|H,-2.8302996521,0.0975681137,-0.9735488274|C,-2.616525 4012,0.004087232,1.1531443509|H,-1.997091523,-0.9052118682,1.163056416 7|C,-3.4689043697,1.9994188218,2.4510025461|H,-2.6168075962,2.70619450 08,2.6569476104|H,-4.2109142193,2.1374421759,3.2831348275|C,-2.9554639 77,0.5685164362,2.4823823751|H,-2.0517496153,0.5213991748,3.1481245587 |H,-3.73503238,-0.0975232369,2.9478523118||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0277113|RMSD=2.752e-009|RMSF=1.123e-005|Dipole=0.0181924, 0.0102305,0.1685059|PG=C01 [X(C6H8)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:10:13 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8877734637,1.7320839042,0.0223848716 H,0,-4.3319720907,2.0555094117,-0.9302590834 C,0,-4.0898525987,2.4053008966,1.1664870732 H,0,-4.7046642129,3.3172030919,1.1991028791 C,0,-3.0659474801,0.5382259455,0.0061046097 H,0,-2.8302996521,0.0975681137,-0.9735488274 C,0,-2.6165254012,0.004087232,1.1531443509 H,0,-1.997091523,-0.9052118682,1.1630564167 C,0,-3.4689043697,1.9994188218,2.4510025461 H,0,-2.6168075962,2.7061945008,2.6569476104 H,0,-4.2109142193,2.1374421759,3.2831348275 C,0,-2.955463977,0.5685164362,2.4823823751 H,0,-2.0517496153,0.5213991748,3.1481245587 H,0,-3.73503238,-0.0975232369,2.9478523118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1003 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4833 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1003 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.4834 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1234 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5206 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9948 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.4845 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5206 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.6599 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 122.5241 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 115.7866 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 117.4857 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.5187 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.9955 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.6596 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 122.5238 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.787 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 107.662 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 109.3489 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 114.6275 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6913 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.3512 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.866 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 114.6287 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 109.3452 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 107.6704 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.8638 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.352 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6864 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4672 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -178.4113 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.5909 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) 1.6468 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 7.5048 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -172.5554 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -172.5507 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 7.3891 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) 103.9371 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) -140.5142 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) -17.9679 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) -74.1195 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) 41.4292 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) 163.9755 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 179.5933 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) 1.6559 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.4697 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -178.4072 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) -17.9768 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) -140.5183 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) 103.9362 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) 163.9729 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) 41.4315 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -74.1141 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) 24.8409 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) 147.6424 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) -96.1515 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) -96.1392 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 26.6622 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 142.8683 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) 147.6481 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -89.5505 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 26.6556 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 -3.887773 1.732084 0.022385 2 1 0 -4.331972 2.055509 -0.930259 3 6 0 -4.089853 2.405301 1.166487 4 1 0 -4.704664 3.317203 1.199103 5 6 0 -3.065947 0.538226 0.006105 6 1 0 -2.830300 0.097568 -0.973549 7 6 0 -2.616525 0.004087 1.153144 8 1 0 -1.997092 -0.905212 1.163056 9 6 0 -3.468904 1.999419 2.451003 10 1 0 -2.616808 2.706195 2.656948 11 1 0 -4.210914 2.137442 3.283135 12 6 0 -2.955464 0.568516 2.482382 13 1 0 -2.051750 0.521399 3.148125 14 1 0 -3.735032 -0.097523 2.947852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099749 0.000000 3 C 1.342768 2.139467 0.000000 4 H 2.136487 2.502989 1.100283 0.000000 5 C 1.449469 2.186720 2.425044 3.439673 0.000000 6 H 2.186727 2.467879 3.389964 4.312738 1.099741 7 C 2.425007 3.389935 2.817215 3.916526 1.342753 8 H 3.439642 4.312715 3.916523 5.016078 2.136470 9 C 2.478932 3.490124 1.483340 2.197933 2.876627 10 H 3.083045 4.029049 2.117043 2.618738 3.453807 11 H 3.301700 4.215929 2.136961 2.445161 3.821959 12 C 2.876574 3.968885 2.528279 3.501683 2.478926 13 H 3.821909 4.917939 3.410255 4.318931 3.301692 14 H 3.453860 4.475671 3.092457 3.957103 3.083137 6 7 8 9 10 6 H 0.000000 7 C 2.139454 0.000000 8 H 2.502975 1.100282 0.000000 9 C 3.968930 2.528307 3.501702 0.000000 10 H 4.475602 3.092379 3.957021 1.126061 0.000000 11 H 4.917981 3.410299 4.318968 1.123420 1.804651 12 C 3.490117 1.483352 2.197948 1.520555 2.171366 13 H 4.215918 2.136944 2.445138 2.163065 2.309519 14 H 4.029142 2.117158 2.618835 2.171370 3.032472 11 12 13 14 11 H 0.000000 12 C 2.163074 0.000000 13 H 2.700336 1.123447 0.000000 14 H 2.309534 1.126054 1.804609 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 -1.272079 -0.722777 -0.057865 2 1 0 -2.245463 -1.223897 -0.162023 3 6 0 -0.117557 -1.408132 -0.037947 4 1 0 -0.095817 -2.505306 -0.117690 5 6 0 -1.272511 0.722067 0.057828 6 1 0 -2.246178 1.222621 0.161984 7 6 0 -0.118385 1.408059 0.038002 8 1 0 -0.097268 2.505242 0.117785 9 6 0 1.199105 -0.747602 0.136404 10 1 0 1.537366 -0.933849 1.194187 11 1 0 1.953907 -1.239093 -0.534999 12 6 0 1.198652 0.748274 -0.136438 13 1 0 1.953167 1.240198 0.535016 14 1 0 1.536939 0.934749 -1.194166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487938 5.0362594 2.6554803 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 131.7315350592 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\cyclohexadiene_AM1_SE.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=893396. 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(RAM1) = 0.277113009900E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 1.0014 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=3.10D-01 Max=3.40D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.04D-05 Max=3.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.56D-06 Max=3.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.86D-07 Max=3.86D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=7.34D-08 Max=3.21D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.90D-09 Max=3.39D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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 -- -1.42069 -1.15738 -1.15730 -0.87773 -0.83007 Alpha occ. eigenvalues -- -0.63834 -0.61850 -0.56629 -0.54909 -0.51334 Alpha occ. eigenvalues -- -0.49094 -0.46146 -0.43088 -0.41919 -0.41669 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01681 0.08255 0.14004 0.14308 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16478 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19184 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877243 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140034 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872730 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877243 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912195 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129135 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913755 0.000000 14 H 0.000000 0.912191 Mulliken charges: 1 1 C -0.140042 2 H 0.127267 3 C -0.154913 4 H 0.122757 5 C -0.140034 6 H 0.127270 7 C -0.154910 8 H 0.122757 9 C -0.129136 10 H 0.087805 11 H 0.086260 12 C -0.129135 13 H 0.086245 14 H 0.087809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012775 3 C -0.032156 5 C -0.012764 7 C -0.032153 9 C 0.044929 12 C 0.044918 APT charges: 1 1 C -0.120931 2 H 0.109503 3 C -0.110668 4 H 0.102457 5 C -0.120919 6 H 0.109509 7 C -0.110678 8 H 0.102455 9 C -0.043845 10 H 0.029938 11 H 0.033539 12 C -0.043826 13 H 0.033520 14 H 0.029944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011427 3 C -0.008211 5 C -0.011410 7 C -0.008222 9 C 0.019632 12 C 0.019637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4316 Y= 0.0001 Z= 0.0000 Tot= 0.4316 N-N= 1.317315350592D+02 E-N=-2.214817484029D+02 KE=-2.018624930722D+01 Exact polarizability: 64.544 0.000 62.623 0.001 0.271 23.762 Approx polarizability: 48.624 0.002 41.920 0.001 0.525 15.854 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 --- -1.6236 -0.1043 -0.0408 0.1345 1.3446 2.4722 Low frequencies --- 99.0787 276.7434 457.5172 Diagonal vibrational polarizability: 0.4747621 0.4365137 4.4727330 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 -- 99.0787 276.7434 457.5172 Red. masses -- 1.6770 2.0819 1.9362 Frc consts -- 0.0097 0.0939 0.2388 IR Inten -- 0.0707 0.0871 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 0.01 0.01 -0.12 -0.01 -0.01 0.17 2 1 -0.02 -0.02 0.21 0.02 0.00 -0.18 -0.03 -0.06 0.57 3 6 -0.01 0.00 0.06 0.00 0.00 0.18 0.01 0.01 -0.12 4 1 -0.03 -0.01 0.17 -0.03 -0.03 0.49 0.02 0.01 -0.19 5 6 -0.01 0.00 -0.08 -0.01 0.01 -0.12 -0.01 0.01 -0.17 6 1 -0.02 0.02 -0.21 -0.02 0.00 -0.18 -0.03 0.06 -0.57 7 6 -0.01 0.00 -0.06 0.00 0.00 0.18 0.01 -0.01 0.12 8 1 -0.03 0.01 -0.17 0.03 -0.03 0.49 0.02 -0.01 0.19 9 6 0.02 -0.03 -0.14 0.03 0.00 -0.05 0.00 0.00 0.00 10 1 0.28 -0.23 -0.26 0.28 -0.03 -0.14 -0.21 0.03 0.07 11 1 -0.15 0.07 -0.41 -0.14 0.00 -0.25 0.14 0.01 0.16 12 6 0.02 0.03 0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 13 1 -0.15 -0.07 0.41 0.14 0.00 -0.25 0.14 -0.01 -0.16 14 1 0.28 0.23 0.26 -0.28 -0.03 -0.14 -0.21 -0.03 -0.07 4 5 6 A A A Frequencies -- 544.9492 601.0855 721.5478 Red. masses -- 3.6962 5.9233 1.2069 Frc consts -- 0.6467 1.2609 0.3702 IR Inten -- 4.0159 0.1195 56.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.02 0.00 0.05 0.04 -0.03 2 1 0.20 0.05 -0.11 -0.08 -0.22 -0.05 0.04 -0.02 0.34 3 6 0.11 0.05 -0.03 0.01 0.37 0.01 0.03 -0.01 -0.02 4 1 -0.08 0.06 -0.26 0.06 0.36 -0.12 -0.07 -0.04 0.40 5 6 -0.15 0.14 0.02 -0.22 -0.02 0.00 -0.05 0.04 -0.03 6 1 -0.20 0.05 -0.11 -0.08 0.22 0.05 -0.04 -0.02 0.34 7 6 -0.11 0.05 -0.03 0.01 -0.37 -0.01 -0.03 -0.01 -0.02 8 1 0.08 0.06 -0.26 0.06 -0.36 0.12 0.07 -0.04 0.40 9 6 0.18 -0.17 0.05 0.19 0.04 0.03 0.02 -0.03 -0.04 10 1 0.35 -0.30 -0.04 0.20 -0.01 0.02 -0.25 0.13 0.09 11 1 0.12 -0.04 -0.11 0.06 -0.15 0.02 0.21 -0.10 0.24 12 6 -0.18 -0.17 0.05 0.19 -0.04 -0.03 -0.02 -0.03 -0.04 13 1 -0.12 -0.04 -0.11 0.06 0.15 -0.02 -0.21 -0.10 0.24 14 1 -0.35 -0.30 -0.04 0.20 0.01 -0.02 0.25 0.13 0.09 7 8 9 A A A Frequencies -- 828.4056 836.2029 967.6642 Red. masses -- 1.3559 1.2377 1.3778 Frc consts -- 0.5482 0.5099 0.7601 IR Inten -- 31.2788 0.2163 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 0.01 -0.01 0.07 0.00 -0.01 0.08 2 1 0.08 0.07 -0.49 0.02 0.02 -0.16 0.02 0.04 -0.42 3 6 0.00 -0.04 0.06 0.00 -0.02 0.05 0.01 0.01 -0.10 4 1 -0.03 -0.02 -0.16 0.05 0.03 -0.62 -0.02 -0.04 0.50 5 6 -0.04 0.03 0.05 0.01 0.01 -0.07 0.00 -0.01 0.08 6 1 -0.08 0.07 -0.49 0.02 -0.02 0.16 -0.02 0.04 -0.42 7 6 0.00 -0.04 0.06 0.00 0.02 -0.05 -0.01 0.01 -0.10 8 1 0.03 -0.02 -0.16 0.05 -0.03 0.62 0.02 -0.04 0.50 9 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 -0.01 0.01 0.02 10 1 -0.19 0.31 0.05 0.20 0.00 -0.03 -0.02 -0.19 -0.02 11 1 0.11 -0.16 0.19 -0.14 0.00 -0.11 0.00 0.11 -0.06 12 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 0.01 0.01 0.02 13 1 -0.11 -0.16 0.19 -0.14 0.00 0.11 0.00 0.11 -0.06 14 1 0.18 0.31 0.06 0.20 0.00 0.03 0.02 -0.19 -0.02 10 11 12 A A A Frequencies -- 973.3486 982.6790 1042.3387 Red. masses -- 4.2540 1.5341 2.1895 Frc consts -- 2.3746 0.8728 1.4015 IR Inten -- 0.9567 0.1629 0.1107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.12 0.00 -0.01 -0.01 0.14 0.03 -0.02 0.04 2 1 -0.17 -0.12 -0.17 0.04 0.04 -0.63 0.10 -0.11 -0.10 3 6 0.00 0.23 0.02 0.00 0.00 -0.03 0.07 0.07 -0.07 4 1 0.08 0.21 0.04 -0.04 -0.02 0.15 0.39 0.05 0.25 5 6 0.21 -0.12 0.00 -0.01 0.01 -0.14 0.03 0.02 -0.04 6 1 0.17 -0.12 -0.17 0.04 -0.04 0.63 0.10 0.11 0.10 7 6 0.00 0.23 0.02 0.00 0.00 0.03 0.07 -0.07 0.07 8 1 -0.08 0.21 0.05 -0.04 0.02 -0.15 0.39 -0.05 -0.25 9 6 0.16 -0.10 -0.04 0.02 -0.02 -0.05 -0.13 0.13 0.06 10 1 -0.01 0.07 0.06 -0.17 -0.01 0.02 0.15 0.03 -0.05 11 1 0.28 -0.27 0.25 0.14 0.00 0.09 -0.26 0.24 -0.22 12 6 -0.16 -0.10 -0.04 0.02 0.02 0.05 -0.13 -0.13 -0.06 13 1 -0.28 -0.27 0.25 0.14 0.00 -0.09 -0.26 -0.24 0.22 14 1 0.01 0.07 0.06 -0.17 0.01 -0.02 0.15 -0.03 0.05 13 14 15 A A A Frequencies -- 1076.2646 1098.9359 1156.3683 Red. masses -- 1.9325 1.5019 2.2748 Frc consts -- 1.3189 1.0687 1.7922 IR Inten -- 1.0100 1.8431 0.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.05 0.01 -0.01 0.12 0.14 0.02 2 1 -0.06 0.14 -0.03 -0.24 0.38 0.01 0.07 0.24 0.01 3 6 -0.03 -0.03 -0.12 -0.04 -0.09 0.00 0.02 0.12 0.02 4 1 -0.30 -0.06 0.25 -0.11 -0.08 -0.02 -0.56 0.12 -0.06 5 6 0.00 -0.02 -0.04 0.05 0.01 -0.01 0.12 -0.14 -0.02 6 1 -0.06 -0.14 0.03 0.24 0.38 0.01 0.07 -0.24 -0.01 7 6 -0.03 0.03 0.12 0.04 -0.09 0.00 0.02 -0.12 -0.02 8 1 -0.30 0.06 -0.25 0.11 -0.08 -0.02 -0.56 -0.12 0.06 9 6 0.05 -0.07 0.14 0.10 0.02 0.01 -0.07 0.01 -0.02 10 1 0.39 -0.05 -0.01 0.15 0.12 0.00 -0.19 -0.05 0.02 11 1 -0.25 -0.22 -0.10 0.32 0.35 0.04 -0.11 0.02 -0.05 12 6 0.05 0.07 -0.14 -0.10 0.02 0.01 -0.07 -0.01 0.02 13 1 -0.25 0.22 0.10 -0.32 0.35 0.04 -0.11 -0.02 0.05 14 1 0.39 0.05 0.01 -0.15 0.12 0.00 -0.19 0.05 -0.02 16 17 18 A A A Frequencies -- 1172.1181 1180.9968 1202.9566 Red. masses -- 1.1387 1.1524 1.0642 Frc consts -- 0.9217 0.9470 0.9074 IR Inten -- 3.2720 0.6146 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 2 1 0.04 -0.06 -0.03 0.03 -0.09 -0.01 -0.30 0.59 0.02 3 6 0.00 0.01 0.06 0.00 -0.01 0.01 -0.02 0.00 0.00 4 1 0.06 0.02 -0.10 -0.12 -0.01 0.00 0.21 0.01 0.01 5 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 6 1 -0.04 -0.06 -0.03 0.03 0.09 0.01 -0.30 -0.59 -0.02 7 6 0.00 0.01 0.06 0.00 0.01 -0.01 -0.02 0.00 0.00 8 1 -0.06 0.02 -0.10 -0.12 0.01 0.00 0.21 -0.01 -0.01 9 6 -0.01 0.00 -0.04 0.01 -0.02 0.08 0.02 0.04 0.00 10 1 -0.34 -0.47 -0.01 -0.04 -0.44 0.01 0.02 -0.04 -0.01 11 1 0.22 0.30 0.01 0.23 0.47 -0.05 0.08 0.11 0.00 12 6 0.01 0.00 -0.04 0.01 0.02 -0.08 0.02 -0.04 0.00 13 1 -0.22 0.30 0.01 0.23 -0.47 0.05 0.08 -0.11 0.00 14 1 0.34 -0.47 -0.01 -0.04 0.44 -0.01 0.01 0.04 0.01 19 20 21 A A A Frequencies -- 1223.0175 1246.3956 1345.3133 Red. masses -- 1.0260 1.0784 1.2897 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1506 0.4612 0.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.06 -0.01 2 1 -0.15 0.33 0.02 -0.01 -0.01 0.00 -0.20 0.38 0.02 3 6 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.07 0.02 0.01 4 1 0.58 0.00 0.04 -0.26 -0.02 -0.01 -0.39 0.01 -0.03 5 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.06 -0.01 6 1 0.15 0.33 0.02 -0.01 0.01 0.00 0.20 0.38 0.02 7 6 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.07 0.02 0.01 8 1 -0.58 0.00 0.04 -0.26 0.02 0.01 0.39 0.01 -0.03 9 6 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.02 0.04 0.00 10 1 -0.04 -0.08 0.00 0.30 0.43 -0.05 -0.19 -0.18 0.03 11 1 -0.06 -0.15 0.02 0.23 0.31 0.03 -0.18 -0.21 -0.05 12 6 0.00 -0.01 -0.01 0.00 -0.04 0.02 -0.02 0.04 0.00 13 1 0.06 -0.15 0.02 0.23 -0.31 -0.03 0.18 -0.21 -0.05 14 1 0.04 -0.08 0.00 0.30 -0.43 0.05 0.19 -0.18 0.03 22 23 24 A A A Frequencies -- 1383.2151 1389.6558 1427.8114 Red. masses -- 1.1227 1.1473 2.8352 Frc consts -- 1.2656 1.3054 3.4055 IR Inten -- 0.2480 2.7056 0.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 -0.01 2 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 -0.01 3 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 4 1 -0.05 -0.01 -0.01 -0.08 -0.02 -0.01 -0.44 -0.07 -0.04 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 0.01 6 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 0.01 7 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 8 1 0.05 -0.01 -0.01 -0.08 0.02 0.01 -0.44 0.07 0.04 9 6 -0.05 0.05 -0.02 0.07 0.00 0.02 0.07 0.26 -0.01 10 1 0.37 -0.27 -0.18 -0.37 0.25 0.18 -0.08 -0.34 -0.05 11 1 0.20 -0.21 0.41 -0.23 0.18 -0.41 -0.13 -0.25 0.10 12 6 0.05 0.05 -0.02 0.07 0.00 -0.02 0.07 -0.26 0.01 13 1 -0.20 -0.21 0.41 -0.23 -0.18 0.42 -0.13 0.25 -0.10 14 1 -0.37 -0.27 -0.18 -0.37 -0.25 -0.18 -0.08 0.34 0.05 25 26 27 A A A Frequencies -- 1456.5740 1494.9832 1845.0239 Red. masses -- 2.4872 4.2667 9.7801 Frc consts -- 3.1090 5.6184 19.6154 IR Inten -- 2.4409 0.9886 2.5587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.03 0.27 0.02 0.31 -0.34 -0.01 2 1 0.12 -0.27 -0.02 0.30 -0.29 -0.02 0.18 -0.01 0.01 3 6 -0.09 -0.09 -0.01 -0.21 -0.07 -0.02 -0.40 0.17 -0.02 4 1 0.07 -0.07 -0.01 0.41 -0.03 0.03 0.01 0.18 0.02 5 6 0.04 0.06 0.00 0.03 -0.27 -0.02 0.31 0.34 0.01 6 1 -0.12 -0.27 -0.02 0.30 0.29 0.02 0.18 0.01 -0.01 7 6 0.09 -0.09 -0.01 -0.21 0.07 0.02 -0.39 -0.17 0.02 8 1 -0.07 -0.07 -0.01 0.41 0.03 -0.03 0.01 -0.18 -0.02 9 6 0.18 0.12 0.01 0.12 0.10 0.01 0.05 0.01 0.01 10 1 -0.20 -0.27 0.04 -0.02 0.03 0.03 0.07 0.06 -0.03 11 1 -0.21 -0.41 0.00 0.02 0.07 -0.07 0.10 0.11 0.04 12 6 -0.18 0.12 0.01 0.12 -0.10 -0.01 0.05 -0.01 -0.01 13 1 0.21 -0.41 0.00 0.02 -0.07 0.07 0.10 -0.11 -0.04 14 1 0.20 -0.27 0.04 -0.02 -0.03 -0.03 0.07 -0.06 0.03 28 29 30 A A A Frequencies -- 1856.2573 2985.0064 3006.9817 Red. masses -- 9.0681 1.0849 1.0933 Frc consts -- 18.4096 5.6954 5.8242 IR Inten -- 2.8598 0.0002 2.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 -0.19 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.41 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 -0.19 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.07 -0.01 0.00 0.01 -0.01 -0.06 -0.01 0.01 0.06 10 1 -0.05 -0.03 0.02 0.19 -0.10 0.53 -0.18 0.10 -0.52 11 1 -0.08 -0.05 -0.05 -0.29 0.18 0.23 0.30 -0.20 -0.24 12 6 0.07 -0.01 -0.01 0.01 0.01 0.06 0.01 0.01 0.06 13 1 0.08 -0.05 -0.05 -0.29 -0.18 -0.23 -0.30 -0.20 -0.24 14 1 0.05 -0.03 0.02 0.19 0.10 -0.53 0.18 0.10 -0.51 31 32 33 A A A Frequencies -- 3074.8912 3075.9934 3178.4413 Red. masses -- 1.0481 1.0512 1.0759 Frc consts -- 5.8389 5.8599 6.4040 IR Inten -- 2.9418 0.8780 30.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.34 -0.17 -0.04 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.34 -0.17 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.59 0.04 9 6 -0.04 0.02 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 10 1 0.10 -0.05 0.38 -0.12 0.06 -0.43 0.00 0.00 0.00 11 1 0.36 -0.24 -0.34 -0.38 0.24 0.36 -0.01 0.00 0.00 12 6 -0.04 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 13 1 0.39 0.25 0.37 0.35 0.23 0.33 0.01 0.00 0.00 14 1 0.11 0.06 -0.41 0.11 0.06 -0.40 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3179.7246 3189.4563 3198.0894 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4029 6.4796 6.5578 IR Inten -- 22.5366 20.1736 27.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 2 1 -0.28 -0.14 -0.03 -0.53 -0.27 -0.06 0.56 0.29 0.06 3 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 1 -0.01 0.62 0.05 0.01 -0.38 -0.03 -0.01 0.31 0.02 5 6 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 6 1 -0.28 0.15 0.03 0.53 -0.27 -0.06 0.56 -0.29 -0.06 7 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.01 -0.63 -0.05 -0.01 -0.38 -0.03 -0.01 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51728 358.34953 679.62891 X 1.00000 0.00027 0.00000 Y -0.00027 1.00000 0.00090 Z 0.00000 -0.00090 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24710 0.24170 0.12744 Rotational constants (GHZ): 5.14879 5.03626 2.65548 Zero-point vibrational energy 327633.4 (Joules/Mol) 78.30627 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.55 398.17 658.26 784.06 864.83 (Kelvin) 1038.14 1191.89 1203.11 1392.25 1400.43 1413.85 1499.69 1548.50 1581.12 1663.75 1686.41 1699.19 1730.78 1759.65 1793.28 1935.60 1990.14 1999.40 2054.30 2095.68 2150.94 2654.57 2670.74 4294.75 4326.37 4424.08 4425.66 4573.06 4574.91 4588.91 4601.33 Zero-point correction= 0.124789 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096115 Sum of electronic and zero-point Energies= 0.152500 Sum of electronic and thermal Energies= 0.157725 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.123826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.170 73.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.949 Vibrational 79.808 13.208 8.331 Vibration 1 0.604 1.950 3.472 Vibration 2 0.678 1.716 1.554 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.617249D-44 -44.209540 -101.796227 Total V=0 0.154627D+14 13.189286 30.369453 Vib (Bot) 0.209590D-56 -56.678630 -130.507368 Vib (Bot) 1 0.207173D+01 0.316333 0.728383 Vib (Bot) 2 0.695918D+00 -0.157442 -0.362524 Vib (Bot) 3 0.372526D+00 -0.428844 -0.987449 Vib (Bot) 4 0.289371D+00 -0.538545 -1.240046 Vib (Bot) 5 0.248139D+00 -0.605304 -1.393764 Vib (V=0) 0.525044D+01 0.720196 1.658312 Vib (V=0) 1 0.263121D+01 0.420156 0.967444 Vib (V=0) 2 0.135691D+01 0.132552 0.305213 Vib (V=0) 3 0.112352D+01 0.050580 0.116465 Vib (V=0) 4 0.107770D+01 0.032497 0.074828 Vib (V=0) 5 0.105819D+01 0.024563 0.056557 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104590D+06 5.019490 11.557804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009445 -0.000002249 0.000001133 2 1 0.000005713 0.000003145 0.000001015 3 6 -0.000018003 -0.000021339 0.000005344 4 1 0.000005385 0.000003612 -0.000002879 5 6 0.000003874 0.000020687 -0.000006666 6 1 -0.000005178 -0.000003730 -0.000002394 7 6 0.000005096 0.000004573 0.000029444 8 1 -0.000003838 -0.000003229 0.000001078 9 6 0.000008046 -0.000003364 -0.000038352 10 1 0.000007470 0.000006003 0.000014864 11 1 0.000002314 0.000001360 0.000009851 12 6 0.000014700 0.000001354 -0.000020243 13 1 -0.000008416 0.000001342 0.000003907 14 1 -0.000007719 -0.000008166 0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038352 RMS 0.000011225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020786 RMS 0.000005087 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 --- 0.00063 0.00641 0.01103 0.01717 0.02052 Eigenvalues --- 0.02787 0.02791 0.03876 0.03981 0.04101 Eigenvalues --- 0.04375 0.08617 0.08800 0.08940 0.10584 Eigenvalues --- 0.11124 0.11387 0.11610 0.11655 0.17003 Eigenvalues --- 0.17824 0.18754 0.31566 0.31686 0.32066 Eigenvalues --- 0.33177 0.35414 0.35656 0.36376 0.36814 Eigenvalues --- 0.40680 0.44333 0.46922 0.50522 0.72852 Eigenvalues --- 0.79641 Angle between quadratic step and forces= 80.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064678 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R2 2.53746 -0.00001 0.00000 0.00001 0.00001 2.53747 R3 2.73910 -0.00001 0.00000 0.00001 0.00001 2.73911 R4 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R5 2.80311 0.00000 0.00000 -0.00001 -0.00001 2.80309 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.53743 0.00002 0.00000 0.00004 0.00004 2.53747 R8 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R9 2.80313 -0.00002 0.00000 -0.00003 -0.00003 2.80309 R10 2.12795 0.00001 0.00000 0.00004 0.00004 2.12798 R11 2.12296 0.00001 0.00000 0.00002 0.00002 2.12297 R12 2.87343 -0.00001 0.00000 -0.00002 -0.00002 2.87341 R13 2.12301 0.00000 0.00000 -0.00003 -0.00003 2.12297 R14 2.12793 0.00001 0.00000 0.00005 0.00005 2.12798 A1 2.12921 0.00000 0.00000 0.00002 0.00002 2.12923 A2 2.05049 0.00000 0.00000 0.00002 0.00002 2.05051 A3 2.10348 0.00000 0.00000 -0.00004 -0.00004 2.10345 A4 2.12337 0.00000 0.00000 0.00002 0.00002 2.12339 A5 2.13845 0.00000 0.00000 -0.00011 -0.00011 2.13834 A6 2.02086 0.00000 0.00000 0.00008 0.00008 2.02094 A7 2.05051 0.00000 0.00000 -0.00001 0.00000 2.05051 A8 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A9 2.12922 0.00000 0.00000 0.00001 0.00001 2.12923 A10 2.12336 0.00000 0.00000 0.00003 0.00003 2.12339 A11 2.13844 0.00000 0.00000 -0.00011 -0.00011 2.13834 A12 2.02086 0.00000 0.00000 0.00007 0.00007 2.02094 A13 1.87906 0.00001 0.00000 0.00012 0.00012 1.87918 A14 1.90850 0.00000 0.00000 0.00012 0.00012 1.90862 A15 2.00063 0.00000 0.00000 -0.00013 -0.00013 2.00049 A16 1.86211 0.00000 0.00000 -0.00010 -0.00010 1.86201 A17 1.90854 0.00000 0.00000 0.00002 0.00002 1.90856 A18 1.90007 0.00000 0.00000 -0.00003 -0.00003 1.90004 A19 2.00065 0.00000 0.00000 -0.00015 -0.00015 2.00049 A20 1.90843 0.00000 0.00000 0.00019 0.00019 1.90862 A21 1.87920 0.00000 0.00000 -0.00002 -0.00002 1.87918 A22 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A23 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A24 1.86203 0.00000 0.00000 -0.00002 -0.00002 1.86201 D1 -0.00815 0.00000 0.00000 -0.00003 -0.00003 -0.00819 D2 -3.11386 0.00000 0.00000 0.00030 0.00030 -3.11356 D3 3.13445 0.00000 0.00000 -0.00013 -0.00013 3.13432 D4 0.02874 0.00000 0.00000 0.00020 0.00020 0.02894 D5 0.13098 -0.00001 0.00000 0.00012 0.00012 0.13110 D6 -3.01166 0.00000 0.00000 0.00029 0.00029 -3.01137 D7 -3.01158 0.00000 0.00000 0.00021 0.00021 -3.01137 D8 0.12896 0.00000 0.00000 0.00039 0.00039 0.12935 D9 1.81404 0.00000 0.00000 -0.00108 -0.00108 1.81296 D10 -2.45244 0.00000 0.00000 -0.00107 -0.00107 -2.45351 D11 -0.31360 -0.00001 0.00000 -0.00112 -0.00112 -0.31471 D12 -1.29363 0.00000 0.00000 -0.00077 -0.00077 -1.29440 D13 0.72308 0.00000 0.00000 -0.00076 -0.00076 0.72232 D14 2.86191 0.00000 0.00000 -0.00080 -0.00080 2.86112 D15 3.13449 0.00000 0.00000 -0.00018 -0.00018 3.13432 D16 0.02890 0.00000 0.00000 0.00004 0.00004 0.02894 D17 -0.00820 0.00000 0.00000 0.00001 0.00001 -0.00819 D18 -3.11379 0.00000 0.00000 0.00023 0.00023 -3.11356 D19 -0.31375 0.00000 0.00000 -0.00096 -0.00096 -0.31471 D20 -2.45251 0.00000 0.00000 -0.00100 -0.00100 -2.45351 D21 1.81403 0.00000 0.00000 -0.00107 -0.00107 1.81296 D22 2.86187 0.00000 0.00000 -0.00075 -0.00075 2.86112 D23 0.72312 0.00000 0.00000 -0.00079 -0.00079 0.72232 D24 -1.29354 0.00000 0.00000 -0.00086 -0.00086 -1.29440 D25 0.43356 0.00001 0.00000 0.00143 0.00143 0.43499 D26 2.57685 0.00001 0.00000 0.00157 0.00157 2.57842 D27 -1.67816 0.00001 0.00000 0.00156 0.00156 -1.67660 D28 -1.67795 -0.00001 0.00000 0.00135 0.00135 -1.67660 D29 0.46534 0.00000 0.00000 0.00149 0.00149 0.46684 D30 2.49352 -0.00001 0.00000 0.00148 0.00148 2.49500 D31 2.57694 0.00000 0.00000 0.00148 0.00148 2.57842 D32 -1.56295 0.00001 0.00000 0.00162 0.00162 -1.56133 D33 0.46523 0.00000 0.00000 0.00161 0.00161 0.46684 Item Value Threshold Converged? 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:10:19 2015.