Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.72301 4.23778 -2.54214 H -3.52079 3.34996 -3.10409 C -3.0444 4.47967 -1.3943 H -2.30821 3.78218 -1.05308 C -4.78422 5.23632 -3.04051 H -5.31679 5.03991 -3.94753 C -5.04585 6.36295 -2.33423 H -5.95698 6.44474 -1.77919 C -3.4709 6.10993 -0.92981 H -3.24334 6.97068 -1.52329 H -2.86351 6.11335 -0.04892 C -3.89459 7.17093 -1.97731 H -4.22911 7.93735 -2.64485 H -3.81599 7.56948 -0.98742 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) 1.748 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) 1.4511 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) 1.55 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) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,9) 105.6262 estimate D2E/DX2 ! ! A6 A(4,3,9) 133.7173 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) 115.9712 estimate D2E/DX2 ! ! A12 A(8,7,12) 120.3592 estimate D2E/DX2 ! ! A13 A(3,9,10) 123.4346 estimate D2E/DX2 ! ! A14 A(3,9,11) 94.7748 estimate D2E/DX2 ! ! A15 A(3,9,12) 121.7042 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 29.8465 estimate D2E/DX2 ! ! A18 A(11,9,12) 135.1818 estimate D2E/DX2 ! ! A19 A(7,12,9) 90.1116 estimate D2E/DX2 ! ! A20 A(7,12,13) 89.8476 estimate D2E/DX2 ! ! A21 A(7,12,14) 119.554 estimate D2E/DX2 ! ! A22 A(9,12,14) 67.0255 estimate D2E/DX2 ! ! A23 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A24 L(9,12,13,7,-1) 179.9592 estimate D2E/DX2 ! ! A25 L(9,12,13,7,-2) 175.8483 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 171.2801 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,9) -8.7199 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) -62.7387 estimate D2E/DX2 ! ! D10 D(1,3,9,11) -179.8664 estimate D2E/DX2 ! ! D11 D(1,3,9,12) -27.21 estimate D2E/DX2 ! ! D12 D(4,3,9,10) 106.783 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -10.3446 estimate D2E/DX2 ! ! D14 D(4,3,9,12) 142.3118 estimate D2E/DX2 ! ! D15 D(1,5,7,8) -106.8876 estimate D2E/DX2 ! ! D16 D(1,5,7,12) 51.295 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 73.1124 estimate D2E/DX2 ! ! D18 D(6,5,7,12) -128.705 estimate D2E/DX2 ! ! D19 D(5,7,12,9) -72.4898 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 111.6619 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -135.9002 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 85.5826 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -90.2657 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 22.1723 estimate D2E/DX2 ! ! D25 D(3,9,12,7) 62.5549 estimate D2E/DX2 ! ! D26 D(3,9,12,14) -175.107 estimate D2E/DX2 ! ! D27 D(10,9,12,7) 165.5424 estimate D2E/DX2 ! ! D28 D(10,9,12,14) -72.1195 estimate D2E/DX2 ! ! D29 D(11,9,12,7) -157.941 estimate D2E/DX2 ! ! D30 D(11,9,12,14) -35.6029 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723014 4.237782 -2.542144 2 1 0 -3.520795 3.349960 -3.104085 3 6 0 -3.044397 4.479671 -1.394304 4 1 0 -2.308214 3.782176 -1.053078 5 6 0 -4.784215 5.236324 -3.040507 6 1 0 -5.316794 5.039912 -3.947526 7 6 0 -5.045855 6.362951 -2.334232 8 1 0 -5.956975 6.444742 -1.779192 9 6 0 -3.470904 6.109930 -0.929808 10 1 0 -3.243344 6.970683 -1.523290 11 1 0 -2.863514 6.113346 -0.048918 12 6 0 -3.894595 7.170935 -1.977307 13 1 0 -4.229112 7.937346 -2.644848 14 1 0 -3.815986 7.569485 -0.987419 --------------------------------------------------------------------- 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 2.103938 2.421527 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.492135 0.000000 6 H 2.271265 2.606327 3.463611 4.360193 1.070000 7 C 2.511867 3.463611 2.904487 3.974473 1.355200 8 H 3.231617 4.155477 3.534509 4.574927 2.103938 9 C 2.483571 3.513888 1.747973 2.604896 2.634962 10 H 2.955824 3.960496 2.502271 3.355912 2.772045 11 H 3.236148 4.171615 2.124071 2.598279 3.661675 12 C 2.991967 4.001151 2.881949 3.854153 2.380029 13 H 3.735433 4.664411 3.863021 4.846548 2.785715 14 H 3.677779 4.729885 3.210585 4.076935 3.255193 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.661775 1.070000 0.000000 9 C 3.695790 2.125300 2.648415 0.000000 10 H 3.728805 2.067852 2.775949 1.070000 0.000000 11 H 4.729691 3.169791 3.559940 1.070000 1.747303 12 C 3.231976 1.451080 2.195454 1.550000 0.818755 13 H 3.357848 1.800631 2.441873 2.618338 1.778783 14 H 4.172936 2.186826 2.544757 1.500900 0.986732 11 12 13 14 11 H 0.000000 12 C 2.429054 0.000000 13 H 3.454082 1.070000 0.000000 14 H 1.976948 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 -1.464980 0.434096 -0.146251 2 1 0 -2.413138 0.848873 -0.418018 3 6 0 -1.348031 -0.898531 0.070532 4 1 0 -2.204168 -1.532320 -0.030661 5 6 0 -0.237922 1.353525 -0.002797 6 1 0 -0.336440 2.404934 -0.175233 7 6 0 0.966237 0.835541 0.341091 8 1 0 1.356751 1.000673 1.323502 9 6 0 0.365935 -1.200386 0.233674 10 1 0 1.072417 -1.026962 -0.550996 11 1 0 0.256547 -2.253413 0.388813 12 6 0 1.421381 -0.293373 -0.448866 13 1 0 2.199041 0.313695 -0.863128 14 1 0 1.853275 -1.140712 0.041424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8733546 4.3728857 2.7216733 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 134.8309934865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.619064134755 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0316 ********************************************************************** 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 -- -1.28194 -0.98946 -0.93191 -0.78680 -0.75130 Alpha occ. eigenvalues -- -0.64511 -0.62276 -0.60013 -0.53497 -0.50919 Alpha occ. eigenvalues -- -0.47597 -0.46292 -0.39804 -0.38507 -0.30583 Alpha occ. eigenvalues -- -0.29406 Alpha virt. eigenvalues -- 0.01069 0.05085 0.07215 0.10793 0.13728 Alpha virt. eigenvalues -- 0.15423 0.17321 0.17956 0.20637 0.21391 Alpha virt. eigenvalues -- 0.22711 0.22773 0.23682 0.24488 0.24649 Alpha virt. eigenvalues -- 0.25106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.196380 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065620 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195031 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853541 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 4.012024 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833511 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.577214 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.700122 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.807343 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.614962 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 0.696215 0.000000 14 H 0.000000 0.722511 Mulliken charges: 1 1 C -0.196380 2 H 0.133906 3 C -0.065620 4 H 0.140567 5 C -0.195031 6 H 0.146459 7 C -0.012024 8 H 0.166489 9 C -0.577214 10 H 0.299878 11 H 0.192657 12 C -0.614962 13 H 0.303785 14 H 0.277489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062474 3 C 0.074947 5 C -0.048571 7 C 0.154465 9 C -0.384557 12 C 0.266190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0955 Y= -0.8145 Z= -1.5377 Tot= 2.7238 N-N= 1.348309934865D+02 E-N=-2.288830686415D+02 KE=-1.958982686497D+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 -0.016313835 0.045735057 -0.014496371 2 1 -0.007777887 -0.003592737 -0.007484511 3 6 -0.048746754 0.094182216 -0.030627660 4 1 -0.002038351 0.015678685 0.019498989 5 6 0.032925132 -0.055620501 0.002644618 6 1 -0.009959586 -0.015590160 0.002874131 7 6 -0.050131253 -0.060627791 0.000687674 8 1 -0.018447866 0.017478202 -0.011546561 9 6 0.064933786 -0.334478400 0.119634251 10 1 0.318849290 -0.002743529 -0.030794555 11 1 -0.008293560 0.018508110 0.005725425 12 6 -0.199446642 0.096647736 -0.131184029 13 1 0.034970510 0.031678803 -0.028415400 14 1 -0.090522984 0.152744308 0.103483998 ------------------------------------------------------------------- Cartesian Forces: Max 0.334478400 RMS 0.094122807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.304942238 RMS 0.064963836 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00498 0.00830 0.01112 0.01270 0.01371 Eigenvalues --- 0.01779 0.02004 0.02590 0.02650 0.03978 Eigenvalues --- 0.04944 0.07057 0.08940 0.09622 0.13562 Eigenvalues --- 0.14494 0.15535 0.15844 0.16000 0.16000 Eigenvalues --- 0.17395 0.18314 0.21848 0.26284 0.27956 Eigenvalues --- 0.35908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50537 Eigenvalues --- 0.52644 RFO step: Lambda=-4.63326072D-01 EMin= 4.97522699D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05819283 RMS(Int)= 0.00338541 Iteration 2 RMS(Cart)= 0.00285256 RMS(Int)= 0.00080707 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00080697 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00544 0.00000 0.00279 0.00279 2.02480 R2 2.56096 -0.00392 0.00000 -0.00272 -0.00232 2.55864 R3 2.91018 -0.05587 0.00000 -0.03357 -0.03332 2.87686 R4 2.02201 -0.00540 0.00000 -0.00277 -0.00277 2.01923 R5 3.30319 -0.10613 0.00000 -0.07249 -0.07244 3.23075 R6 2.02201 0.00538 0.00000 0.00276 0.00276 2.02477 R7 2.56096 0.03158 0.00000 0.01339 0.01325 2.57421 R8 2.02201 0.01106 0.00000 0.00568 0.00568 2.02768 R9 2.74214 0.08698 0.00000 0.04493 0.04475 2.78690 R10 2.02201 0.08268 0.00000 0.04245 0.04245 2.06446 R11 2.02201 0.00006 0.00000 0.00003 0.00003 2.02204 R12 2.92908 0.30494 0.00000 0.17833 0.17799 3.10706 R13 2.02201 0.02949 0.00000 0.01514 0.01514 2.03714 R14 2.02201 0.14598 0.00000 0.07495 0.07495 2.09695 A1 2.09241 -0.00143 0.00000 0.00063 0.00043 2.09284 A2 2.09241 -0.02046 0.00000 -0.01247 -0.01270 2.07972 A3 2.09836 0.02189 0.00000 0.01184 0.01211 2.11047 A4 2.09241 0.00412 0.00000 0.00495 0.00495 2.09736 A5 1.84352 0.05186 0.00000 0.03191 0.03189 1.87542 A6 2.33381 -0.05267 0.00000 -0.03420 -0.03438 2.29943 A7 2.09241 -0.01828 0.00000 -0.01176 -0.01163 2.08079 A8 2.09836 0.02056 0.00000 0.01252 0.01225 2.11060 A9 2.09241 -0.00228 0.00000 -0.00076 -0.00062 2.09180 A10 2.09241 0.01562 0.00000 0.00965 0.00902 2.10144 A11 2.02408 -0.01393 0.00000 -0.00476 -0.00391 2.02017 A12 2.10066 0.00378 0.00000 0.00011 -0.00032 2.10035 A13 2.15434 -0.06324 0.00000 -0.04199 -0.04629 2.10805 A14 1.65413 0.01789 0.00000 0.00749 0.00627 1.66041 A15 2.12414 -0.04563 0.00000 -0.02248 -0.02179 2.10235 A16 1.91063 -0.08633 0.00000 -0.06767 -0.06800 1.84263 A17 0.52092 0.18024 0.00000 0.14158 0.14322 0.66414 A18 2.35937 0.06016 0.00000 0.04424 0.04361 2.40297 A19 1.57274 -0.00130 0.00000 0.00398 0.00334 1.57609 A20 1.56814 0.02699 0.00000 0.01877 0.01908 1.58722 A21 2.08661 0.01631 0.00000 0.01034 0.00866 2.09527 A22 1.16982 0.08793 0.00000 0.06749 0.06807 1.23789 A23 1.91063 -0.04810 0.00000 -0.03387 -0.03388 1.87675 A24 3.14088 0.02569 0.00000 0.02274 0.02242 3.16331 A25 3.06913 0.06255 0.00000 0.05365 0.05424 3.12337 D1 0.00000 -0.01021 0.00000 -0.00975 -0.01017 -0.01017 D2 2.98940 0.00327 0.00000 0.00183 0.00133 2.99073 D3 3.14159 -0.03425 0.00000 -0.02925 -0.02967 3.11192 D4 -0.15219 -0.02077 0.00000 -0.01767 -0.01817 -0.17036 D5 0.00000 -0.00702 0.00000 -0.00739 -0.00759 -0.00759 D6 3.14159 -0.00577 0.00000 -0.00634 -0.00707 3.13452 D7 3.14159 0.01703 0.00000 0.01211 0.01177 -3.12982 D8 0.00000 0.01828 0.00000 0.01316 0.01228 0.01228 D9 -1.09500 -0.14059 0.00000 -0.11391 -0.11226 -1.20726 D10 -3.13926 -0.01733 0.00000 -0.01545 -0.01491 3.12901 D11 -0.47490 0.05571 0.00000 0.04496 0.04466 -0.43024 D12 1.86372 -0.11458 0.00000 -0.09337 -0.09259 1.77113 D13 -0.18055 0.00868 0.00000 0.00509 0.00476 -0.17579 D14 2.48381 0.08171 0.00000 0.06550 0.06433 2.54814 D15 -1.86554 -0.01817 0.00000 -0.01800 -0.01755 -1.88309 D16 0.89527 -0.00252 0.00000 -0.00430 -0.00424 0.89103 D17 1.27605 -0.01692 0.00000 -0.01695 -0.01703 1.25903 D18 -2.24633 -0.00128 0.00000 -0.00326 -0.00372 -2.25004 D19 -1.26519 0.03764 0.00000 0.02936 0.03049 -1.23470 D20 1.94887 -0.02491 0.00000 -0.02429 -0.02376 1.92511 D21 -2.37191 -0.06102 0.00000 -0.05013 -0.04976 -2.42166 D22 1.49370 0.05610 0.00000 0.04533 0.04596 1.53966 D23 -1.57543 -0.00645 0.00000 -0.00832 -0.00828 -1.58371 D24 0.38698 -0.04256 0.00000 -0.03415 -0.03428 0.35270 D25 1.09179 -0.05445 0.00000 -0.04389 -0.04463 1.04716 D26 -3.05619 -0.05896 0.00000 -0.05227 -0.05276 -3.10895 D27 2.88926 -0.06545 0.00000 -0.05897 -0.05767 2.83159 D28 -1.25872 -0.06996 0.00000 -0.06735 -0.06581 -1.32453 D29 -2.75659 0.01574 0.00000 0.01839 0.01859 -2.73800 D30 -0.62139 0.01123 0.00000 0.01001 0.01046 -0.61093 Item Value Threshold Converged? Maximum Force 0.304942 0.000450 NO RMS Force 0.064964 0.000300 NO Maximum Displacement 0.309947 0.001800 NO RMS Displacement 0.059287 0.001200 NO Predicted change in Energy=-1.885300D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.726193 4.252148 -2.549539 2 1 0 -3.525497 3.364230 -3.114684 3 6 0 -3.048305 4.489586 -1.401787 4 1 0 -2.320389 3.789244 -1.053336 5 6 0 -4.794018 5.219153 -3.041733 6 1 0 -5.321388 4.998944 -3.948056 7 6 0 -5.084150 6.354518 -2.347189 8 1 0 -6.005177 6.437809 -1.803031 9 6 0 -3.431923 6.077915 -0.898886 10 1 0 -3.079327 6.943814 -1.464016 11 1 0 -2.829292 6.046756 -0.015255 12 6 0 -3.929801 7.200781 -1.991884 13 1 0 -4.248544 7.958991 -2.688753 14 1 0 -3.873706 7.671351 -0.988508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071478 0.000000 3 C 1.353973 2.104318 0.000000 4 H 2.104564 2.425300 1.068532 0.000000 5 C 1.522368 2.248378 2.503838 3.480978 0.000000 6 H 2.249044 2.567494 3.451063 4.341518 1.071462 7 C 2.510966 3.458362 2.918291 3.986611 1.362212 8 H 3.244712 4.161266 3.563659 4.599414 2.118115 9 C 2.478845 3.504654 1.709637 2.548995 2.680405 10 H 2.973526 3.967013 2.455212 3.270467 2.898933 11 H 3.232281 4.157776 2.096476 2.536327 3.701978 12 C 3.007801 4.017868 2.911327 3.887115 2.403311 13 H 3.746053 4.670765 3.890196 4.876388 2.815822 14 H 3.761585 4.815928 3.312961 4.181836 3.328060 6 7 8 9 10 6 H 0.000000 7 C 2.111075 0.000000 8 H 2.671897 1.073003 0.000000 9 C 3.745890 2.214486 2.751116 0.000000 10 H 3.870375 2.268607 2.988573 1.092464 0.000000 11 H 4.772355 3.258376 3.665421 1.070018 1.722248 12 C 3.257485 1.474763 2.219229 1.644188 1.033432 13 H 3.390976 1.840988 2.486817 2.721937 1.974242 14 H 4.242224 2.246160 2.593885 1.655972 1.177479 11 12 13 14 11 H 0.000000 12 C 2.539675 0.000000 13 H 3.580294 1.078011 0.000000 14 H 2.162714 1.109660 1.764673 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 -1.440857 0.470337 -0.157627 2 1 0 -2.378263 0.910701 -0.432246 3 6 0 -1.361426 -0.862222 0.068693 4 1 0 -2.233076 -1.474333 -0.016779 5 6 0 -0.218295 1.364273 -0.003271 6 1 0 -0.314511 2.416899 -0.178635 7 6 0 0.989214 0.843752 0.352539 8 1 0 1.388506 1.019066 1.332931 9 6 0 0.293556 -1.255586 0.239458 10 1 0 0.970866 -1.207465 -0.616353 11 1 0 0.126608 -2.297740 0.415475 12 6 0 1.450235 -0.308199 -0.444578 13 1 0 2.228207 0.289583 -0.891258 14 1 0 1.937104 -1.170835 0.055584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6841715 4.3355810 2.6749857 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 133.5355224011 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001149 0.002130 0.012105 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461536826517 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0237 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 -0.014012289 0.038794853 -0.014418598 2 1 -0.006676210 -0.003968461 -0.006822838 3 6 -0.045494900 0.094444827 -0.025344117 4 1 -0.001335904 0.013204076 0.018367710 5 6 0.028029190 -0.039362628 0.007100515 6 1 -0.010533059 -0.014566770 0.003514150 7 6 -0.018471870 -0.044726907 0.009518657 8 1 -0.014601487 0.016381316 -0.013375086 9 6 0.052043635 -0.242107728 0.047050502 10 1 0.192377495 0.018318662 -0.030840025 11 1 -0.013875379 0.023190490 0.007851082 12 6 -0.130060990 0.038172669 -0.013676795 13 1 0.043166829 0.019704651 -0.023026211 14 1 -0.060555061 0.082520949 0.034101055 ------------------------------------------------------------------- Cartesian Forces: Max 0.242107728 RMS 0.060863414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147929412 RMS 0.039844635 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-01 DEPred=-1.89D-01 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1238D+00 Trust test= 8.36D-01 RLast= 3.75D-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)= 0.09925932 RMS(Int)= 0.02255062 Iteration 2 RMS(Cart)= 0.03250290 RMS(Int)= 0.00422229 Iteration 3 RMS(Cart)= 0.00033793 RMS(Int)= 0.00420189 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00420189 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00420189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02480 0.00564 0.00559 0.00000 0.00559 2.03039 R2 2.55864 -0.00486 -0.00464 0.00000 -0.00274 2.55590 R3 2.87686 -0.05315 -0.06664 0.00000 -0.06610 2.81076 R4 2.01923 -0.00357 -0.00555 0.00000 -0.00555 2.01368 R5 3.23075 -0.09897 -0.14489 0.00000 -0.14386 3.08689 R6 2.02477 0.00521 0.00553 0.00000 0.00553 2.03030 R7 2.57421 0.01540 0.02650 0.00000 0.02520 2.59941 R8 2.02768 0.00702 0.01135 0.00000 0.01135 2.03903 R9 2.78690 0.04790 0.08951 0.00000 0.08875 2.87565 R10 2.06446 0.09256 0.08490 0.00000 0.08490 2.14936 R11 2.02204 -0.00201 0.00007 0.00000 0.00007 2.02211 R12 3.10706 0.14793 0.35598 0.00000 0.35482 3.46189 R13 2.03714 0.01598 0.03028 0.00000 0.03028 2.06742 R14 2.09695 0.06277 0.14989 0.00000 0.14989 2.24685 A1 2.09284 0.00430 0.00085 0.00000 -0.00025 2.09259 A2 2.07972 -0.01231 -0.02540 0.00000 -0.02680 2.05292 A3 2.11047 0.00777 0.02422 0.00000 0.02582 2.13629 A4 2.09736 0.00442 0.00989 0.00000 0.00920 2.10656 A5 1.87542 0.04129 0.06379 0.00000 0.06466 1.94008 A6 2.29943 -0.04369 -0.06875 0.00000 -0.07000 2.22943 A7 2.08079 -0.01056 -0.02325 0.00000 -0.02247 2.05832 A8 2.11060 0.00825 0.02449 0.00000 0.02292 2.13353 A9 2.09180 0.00231 -0.00124 0.00000 -0.00046 2.09134 A10 2.10144 0.01243 0.01805 0.00000 0.01473 2.11617 A11 2.02017 -0.00685 -0.00783 0.00000 -0.00290 2.01727 A12 2.10035 -0.00190 -0.00063 0.00000 -0.00340 2.09694 A13 2.10805 -0.04677 -0.09257 0.00000 -0.11136 1.99669 A14 1.66041 0.02202 0.01255 0.00000 0.00571 1.66612 A15 2.10235 -0.02771 -0.04358 0.00000 -0.04258 2.05977 A16 1.84263 -0.05530 -0.13601 0.00000 -0.14024 1.70239 A17 0.66414 0.10678 0.28644 0.00000 0.29443 0.95857 A18 2.40297 0.02472 0.08721 0.00000 0.08488 2.48785 A19 1.57609 0.00308 0.00669 0.00000 0.00318 1.57927 A20 1.58722 0.03063 0.03816 0.00000 0.04001 1.62723 A21 2.09527 0.00598 0.01732 0.00000 0.00738 2.10266 A22 1.23789 0.05579 0.13615 0.00000 0.13914 1.37703 A23 1.87675 -0.02959 -0.06776 0.00000 -0.06740 1.80935 A24 3.16331 0.03371 0.04485 0.00000 0.04319 3.20650 A25 3.12337 0.05193 0.10848 0.00000 0.11094 3.23431 D1 -0.01017 -0.00700 -0.02035 0.00000 -0.02239 -0.03256 D2 2.99073 0.00204 0.00266 0.00000 -0.00005 2.99068 D3 3.11192 -0.02118 -0.05934 0.00000 -0.06079 3.05113 D4 -0.17036 -0.01214 -0.03633 0.00000 -0.03845 -0.20881 D5 -0.00759 -0.00638 -0.01517 0.00000 -0.01639 -0.02398 D6 3.13452 -0.00391 -0.01414 0.00000 -0.01771 3.11682 D7 -3.12982 0.00752 0.02354 0.00000 0.02090 -3.10892 D8 0.01228 0.00999 0.02457 0.00000 0.01959 0.03188 D9 -1.20726 -0.08032 -0.22452 0.00000 -0.21365 -1.42091 D10 3.12901 -0.01275 -0.02982 0.00000 -0.02678 3.10224 D11 -0.43024 0.02857 0.08932 0.00000 0.08693 -0.34331 D12 1.77113 -0.06297 -0.18518 0.00000 -0.17918 1.59195 D13 -0.17579 0.00460 0.00952 0.00000 0.00769 -0.16809 D14 2.54814 0.04592 0.12866 0.00000 0.12140 2.66954 D15 -1.88309 -0.02129 -0.03509 0.00000 -0.03351 -1.91659 D16 0.89103 -0.01132 -0.00847 0.00000 -0.00911 0.88192 D17 1.25903 -0.01880 -0.03405 0.00000 -0.03484 1.22419 D18 -2.25004 -0.00882 -0.00743 0.00000 -0.01044 -2.26048 D19 -1.23470 0.02683 0.06097 0.00000 0.06618 -1.16852 D20 1.92511 -0.02510 -0.04751 0.00000 -0.04476 1.88036 D21 -2.42166 -0.03942 -0.09951 0.00000 -0.09745 -2.51911 D22 1.53966 0.04003 0.09193 0.00000 0.09438 1.63404 D23 -1.58371 -0.01190 -0.01655 0.00000 -0.01655 -1.60026 D24 0.35270 -0.02622 -0.06855 0.00000 -0.06924 0.28346 D25 1.04716 -0.03261 -0.08925 0.00000 -0.09297 0.95419 D26 -3.10895 -0.03905 -0.10552 0.00000 -0.10804 3.06619 D27 2.83159 -0.04264 -0.11535 0.00000 -0.10708 2.72451 D28 -1.32453 -0.04908 -0.13161 0.00000 -0.12215 -1.44668 D29 -2.73800 0.01835 0.03717 0.00000 0.03862 -2.69938 D30 -0.61093 0.01191 0.02091 0.00000 0.02355 -0.58739 Item Value Threshold Converged? Maximum Force 0.147929 0.000450 NO RMS Force 0.039845 0.000300 NO Maximum Displacement 0.653203 0.001800 NO RMS Displacement 0.124741 0.001200 NO Predicted change in Energy=-8.076876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733978 4.285521 -2.560003 2 1 0 -3.538697 3.395056 -3.128641 3 6 0 -3.053938 4.516164 -1.413850 4 1 0 -2.344749 3.808770 -1.050344 5 6 0 -4.811283 5.190031 -3.043322 6 1 0 -5.325641 4.921800 -3.947643 7 6 0 -5.159781 6.339723 -2.373325 8 1 0 -6.101984 6.421047 -1.853804 9 6 0 -3.346921 6.019832 -0.846836 10 1 0 -2.733667 6.837785 -1.345366 11 1 0 -2.749853 5.914328 0.034862 12 6 0 -4.007229 7.266635 -2.015391 13 1 0 -4.290059 8.009782 -2.766820 14 1 0 -4.019933 7.878769 -0.996175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074435 0.000000 3 C 1.352523 2.105323 0.000000 4 H 2.106257 2.432281 1.065595 0.000000 5 C 1.487388 2.201974 2.489486 3.458849 0.000000 6 H 2.205400 2.488951 3.427139 4.303359 1.074387 7 C 2.507490 3.445210 2.946274 4.010038 1.375550 8 H 3.265983 4.165605 3.621150 4.646112 2.143890 9 C 2.468317 3.483226 1.633512 2.436096 2.767215 10 H 2.998335 3.959864 2.344607 3.068098 3.148752 11 H 3.217893 4.120286 2.036196 2.403155 3.774827 12 C 3.042747 4.055610 2.972491 3.956260 2.452637 13 H 3.771223 4.689473 3.945110 4.937512 2.880820 14 H 3.929219 4.988254 3.523451 4.401599 3.470787 6 7 8 9 10 6 H 0.000000 7 C 2.125203 0.000000 8 H 2.689723 1.079010 0.000000 9 C 3.838751 2.391435 2.960630 0.000000 10 H 4.142605 2.681566 3.431871 1.137391 0.000000 11 H 4.845631 3.433377 3.880800 1.070053 1.660742 12 C 3.312108 1.521729 2.264758 1.831951 1.501601 13 H 3.464449 1.923630 2.576965 2.921600 2.411735 14 H 4.377180 2.358911 2.682428 1.982648 1.691172 11 12 13 14 11 H 0.000000 12 C 2.759215 0.000000 13 H 3.822641 1.094032 0.000000 14 H 2.556398 1.188979 1.795917 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 -1.365432 0.593253 -0.176644 2 1 0 -2.260275 1.119758 -0.453159 3 6 0 -1.413932 -0.735888 0.069016 4 1 0 -2.337757 -1.264728 0.020355 5 6 0 -0.120293 1.389621 -0.010057 6 1 0 -0.170319 2.446664 -0.195704 7 6 0 1.071542 0.817357 0.369654 8 1 0 1.495634 1.002017 1.344492 9 6 0 0.086156 -1.358063 0.245072 10 1 0 0.618935 -1.584274 -0.734026 11 1 0 -0.241197 -2.353859 0.460116 12 6 0 1.497648 -0.405184 -0.430025 13 1 0 2.297933 0.134080 -0.945432 14 1 0 2.062903 -1.306233 0.101266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3525585 4.2431470 2.5779795 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 131.3755800394 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999003 0.003809 0.003643 0.044333 Ang= 5.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.328173025598 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0170 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 -0.006073359 0.024819615 -0.011743436 2 1 -0.004230698 -0.005109790 -0.005533015 3 6 -0.040097387 0.083929939 -0.019762496 4 1 0.000581631 0.007604148 0.015856709 5 6 0.014005970 -0.008096569 0.011648051 6 1 -0.011717485 -0.012466368 0.004371135 7 6 0.024672630 -0.016728252 0.018914355 8 1 -0.008206597 0.013755168 -0.016397168 9 6 0.069113971 -0.084172190 -0.063111706 10 1 0.051283507 -0.006628074 -0.011264833 11 1 -0.028346221 0.027240752 0.022341528 12 6 -0.090819575 -0.023649515 0.097973468 13 1 0.053251514 0.000224990 -0.014467034 14 1 -0.023417902 -0.000723854 -0.028825557 ------------------------------------------------------------------- Cartesian Forces: Max 0.097973468 RMS 0.036586525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078807806 RMS 0.019669623 Search for a local minimum. Step number 3 out of a maximum of 79 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. Linear search step of 1.219 exceeds DXMaxT= 0.505 scaled by 0.828 Quartic linear search produced a step of 1.65544. Iteration 1 RMS(Cart)= 0.14313400 RMS(Int)= 0.06201906 Iteration 2 RMS(Cart)= 0.07339667 RMS(Int)= 0.02026443 Iteration 3 RMS(Cart)= 0.02391011 RMS(Int)= 0.00890102 Iteration 4 RMS(Cart)= 0.00016731 RMS(Int)= 0.00890026 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00890026 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00890026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00639 0.00925 0.00000 0.00925 2.03964 R2 2.55590 -0.00501 -0.00454 0.00000 -0.00094 2.55496 R3 2.81076 -0.03766 -0.10943 0.00000 -0.11072 2.70004 R4 2.01368 0.00075 -0.00919 0.00000 -0.00919 2.00450 R5 3.08689 -0.07881 -0.23814 0.00000 -0.23325 2.85364 R6 2.03030 0.00504 0.00915 0.00000 0.00915 2.03945 R7 2.59941 -0.00948 0.04172 0.00000 0.03667 2.63608 R8 2.03903 0.00031 0.01879 0.00000 0.01879 2.05783 R9 2.87565 -0.01096 0.14693 0.00000 0.14458 3.02023 R10 2.14936 0.02782 0.14055 0.00000 0.14055 2.28990 R11 2.02211 -0.00009 0.00011 0.00000 0.00011 2.02222 R12 3.46189 -0.01976 0.58738 0.00000 0.58757 4.04945 R13 2.06742 -0.00368 0.05012 0.00000 0.05012 2.11754 R14 2.24685 -0.02483 0.24814 0.00000 0.24814 2.49498 A1 2.09259 0.00838 -0.00041 0.00000 -0.00324 2.08936 A2 2.05292 -0.00249 -0.04436 0.00000 -0.04851 2.00441 A3 2.13629 -0.00600 0.04275 0.00000 0.04762 2.18391 A4 2.10656 0.00449 0.01523 0.00000 0.01145 2.11802 A5 1.94008 0.02576 0.10704 0.00000 0.11281 2.05289 A6 2.22943 -0.02949 -0.11588 0.00000 -0.12023 2.10920 A7 2.05832 -0.00177 -0.03720 0.00000 -0.03520 2.02312 A8 2.13353 -0.00303 0.03795 0.00000 0.03403 2.16755 A9 2.09134 0.00480 -0.00076 0.00000 0.00116 2.09250 A10 2.11617 0.00893 0.02439 0.00000 0.01845 2.13462 A11 2.01727 -0.00042 -0.00480 0.00000 0.00502 2.02228 A12 2.09694 -0.00671 -0.00564 0.00000 -0.01238 2.08456 A13 1.99669 -0.01747 -0.18436 0.00000 -0.20619 1.79050 A14 1.66612 0.03008 0.00945 0.00000 -0.00749 1.65863 A15 2.05977 -0.01122 -0.07049 0.00000 -0.07953 1.98024 A16 1.70239 -0.01902 -0.23216 0.00000 -0.25502 1.44737 A17 0.95857 0.03022 0.48741 0.00000 0.49678 1.45535 A18 2.48785 -0.01034 0.14052 0.00000 0.13831 2.62617 A19 1.57927 0.01579 0.00527 0.00000 -0.00404 1.57523 A20 1.62723 0.02927 0.06623 0.00000 0.07163 1.69885 A21 2.10266 -0.00347 0.01223 0.00000 -0.01325 2.08941 A22 1.37703 0.01727 0.23034 0.00000 0.23741 1.61444 A23 1.80935 -0.00531 -0.11158 0.00000 -0.10875 1.70060 A24 3.20650 0.04506 0.07150 0.00000 0.06759 3.27408 A25 3.23431 0.04153 0.18365 0.00000 0.18574 3.42005 D1 -0.03256 -0.00249 -0.03706 0.00000 -0.04141 -0.07397 D2 2.99068 0.00182 -0.00008 0.00000 -0.00664 2.98404 D3 3.05113 -0.00491 -0.10063 0.00000 -0.10211 2.94902 D4 -0.20881 -0.00060 -0.06365 0.00000 -0.06734 -0.27615 D5 -0.02398 -0.00487 -0.02714 0.00000 -0.03103 -0.05501 D6 3.11682 -0.00040 -0.02931 0.00000 -0.03649 3.08033 D7 -3.10892 -0.00285 0.03460 0.00000 0.02581 -3.08311 D8 0.03188 0.00162 0.03243 0.00000 0.02035 0.05222 D9 -1.42091 -0.01885 -0.35369 0.00000 -0.32772 -1.74863 D10 3.10224 -0.00891 -0.04433 0.00000 -0.03131 3.07093 D11 -0.34331 0.00721 0.14391 0.00000 0.13373 -0.20959 D12 1.59195 -0.01087 -0.29662 0.00000 -0.28211 1.30983 D13 -0.16809 -0.00092 0.01274 0.00000 0.01430 -0.15379 D14 2.66954 0.01520 0.20097 0.00000 0.17933 2.84887 D15 -1.91659 -0.02506 -0.05547 0.00000 -0.05522 -1.97181 D16 0.88192 -0.02087 -0.01508 0.00000 -0.02059 0.86132 D17 1.22419 -0.02051 -0.05767 0.00000 -0.06090 1.16329 D18 -2.26048 -0.01632 -0.01728 0.00000 -0.02628 -2.28676 D19 -1.16852 0.01458 0.10956 0.00000 0.11727 -1.05125 D20 1.88036 -0.02695 -0.07409 0.00000 -0.06848 1.81188 D21 -2.51911 -0.01548 -0.16131 0.00000 -0.15574 -2.67484 D22 1.63404 0.02200 0.15624 0.00000 0.15722 1.79127 D23 -1.60026 -0.01953 -0.02740 0.00000 -0.02852 -1.62878 D24 0.28346 -0.00806 -0.11463 0.00000 -0.11578 0.16768 D25 0.95419 -0.01299 -0.15390 0.00000 -0.15639 0.79781 D26 3.06619 -0.02195 -0.17886 0.00000 -0.17820 2.88799 D27 2.72451 -0.01650 -0.17726 0.00000 -0.16592 2.55859 D28 -1.44668 -0.02546 -0.20222 0.00000 -0.18773 -1.63441 D29 -2.69938 0.02508 0.06394 0.00000 0.07195 -2.62743 D30 -0.58739 0.01613 0.03898 0.00000 0.05013 -0.53725 Item Value Threshold Converged? Maximum Force 0.078808 0.000450 NO RMS Force 0.019670 0.000300 NO Maximum Displacement 1.054914 0.001800 NO RMS Displacement 0.219548 0.001200 NO Predicted change in Energy=-1.442212D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.747998 4.355586 -2.564547 2 1 0 -3.568465 3.454345 -3.130662 3 6 0 -3.052595 4.582376 -1.427467 4 1 0 -2.377917 3.861365 -1.040027 5 6 0 -4.831452 5.156936 -3.039344 6 1 0 -5.318136 4.807968 -3.937172 7 6 0 -5.277151 6.321998 -2.414942 8 1 0 -6.255982 6.391308 -1.942813 9 6 0 -3.184936 5.942729 -0.785384 10 1 0 -2.175430 6.505759 -1.149074 11 1 0 -2.585433 5.702519 0.067864 12 6 0 -4.147229 7.388538 -2.040596 13 1 0 -4.354880 8.113791 -2.869166 14 1 0 -4.340106 8.220024 -1.033329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079330 0.000000 3 C 1.352024 2.107000 0.000000 4 H 2.108443 2.440045 1.060734 0.000000 5 C 1.428799 2.121861 2.468319 3.419884 0.000000 6 H 2.134030 2.354592 3.388538 4.234902 1.079229 7 C 2.495489 3.413986 2.991662 4.043595 1.394953 8 H 3.289484 4.154454 3.714769 4.717523 2.180675 9 C 2.449792 3.440854 1.510081 2.246819 2.899797 10 H 3.016584 3.895943 2.132211 2.654376 3.528016 11 H 3.177322 4.031279 1.925870 2.158781 3.872597 12 C 3.103660 4.123237 3.073873 4.070939 2.538840 13 H 3.819058 4.732575 4.030550 5.033613 2.999846 14 H 4.198703 5.263643 3.878855 4.779973 3.694324 6 7 8 9 10 6 H 0.000000 7 C 2.147359 0.000000 8 H 2.713667 1.088954 0.000000 9 C 3.971397 2.678930 3.312430 0.000000 10 H 4.531290 3.355124 4.158609 1.211765 0.000000 11 H 4.930335 3.713950 4.241484 1.070111 1.514673 12 C 3.409892 1.598238 2.334709 2.142878 2.337113 13 H 3.605131 2.065774 2.727502 3.228688 3.208502 14 H 4.585955 2.527729 2.800347 2.565535 2.763679 11 12 13 14 11 H 0.000000 12 C 3.118889 0.000000 13 H 4.191816 1.120554 0.000000 14 H 3.260266 1.320288 1.838968 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 -1.110649 0.911311 -0.194590 2 1 0 -1.834783 1.666164 -0.460637 3 6 0 -1.523517 -0.347118 0.077191 4 1 0 -2.554138 -0.597032 0.099983 5 6 0 0.224799 1.391975 -0.030250 6 1 0 0.378124 2.439590 -0.239369 7 6 0 1.297863 0.600633 0.379878 8 1 0 1.795578 0.745957 1.337470 9 6 0 -0.464839 -1.411741 0.238813 10 1 0 -0.483848 -1.968599 -0.837255 11 1 0 -1.152015 -2.187924 0.504268 12 6 0 1.481830 -0.782787 -0.399013 13 1 0 2.347179 -0.472337 -1.039663 14 1 0 2.070978 -1.799457 0.203023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9960420 4.0020952 2.4138487 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 128.8643433316 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990843 0.008873 0.002238 0.134711 Ang= 15.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324998408839 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0170 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 0.012579282 -0.000445504 -0.006486739 2 1 0.000645722 -0.007652422 -0.003625398 3 6 -0.035184046 0.044785885 -0.022040738 4 1 0.004291610 -0.005501167 0.011538944 5 6 -0.018316435 0.036956233 0.010040916 6 1 -0.013967776 -0.008511144 0.004261783 7 6 0.065714345 0.010641000 0.023996220 8 1 0.002182721 0.010650849 -0.018271456 9 6 0.093495057 0.007433996 -0.092728734 10 1 -0.034227953 -0.007325434 -0.002395836 11 1 -0.031575904 0.029100711 0.046759058 12 6 -0.103609130 -0.030680747 0.105336773 13 1 0.050879581 -0.018315305 0.001883499 14 1 0.007092926 -0.061136951 -0.058268292 ------------------------------------------------------------------- Cartesian Forces: Max 0.105336773 RMS 0.040021012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083992593 RMS 0.022210609 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of -0.51686. Iteration 1 RMS(Cart)= 0.10039809 RMS(Int)= 0.01529848 Iteration 2 RMS(Cart)= 0.02076392 RMS(Int)= 0.00125218 Iteration 3 RMS(Cart)= 0.00014127 RMS(Int)= 0.00124553 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00124553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03964 0.00840 -0.00478 0.00000 -0.00478 2.03486 R2 2.55496 0.00065 0.00049 0.00000 -0.00005 2.55491 R3 2.70004 0.00196 0.05723 0.00000 0.05739 2.75743 R4 2.00450 0.01068 0.00475 0.00000 0.00475 2.00924 R5 2.85364 -0.02246 0.12056 0.00000 0.11984 2.97348 R6 2.03945 0.00551 -0.00473 0.00000 -0.00473 2.03472 R7 2.63608 -0.03635 -0.01895 0.00000 -0.01823 2.61785 R8 2.05783 -0.00921 -0.00971 0.00000 -0.00971 2.04811 R9 3.02023 -0.06966 -0.07473 0.00000 -0.07424 2.94600 R10 2.28990 -0.03120 -0.07264 0.00000 -0.07264 2.21726 R11 2.02222 0.01306 -0.00006 0.00000 -0.00006 2.02216 R12 4.04945 -0.07309 -0.30369 0.00000 -0.30376 3.74569 R13 2.11754 -0.02268 -0.02590 0.00000 -0.02590 2.09163 R14 2.49498 -0.08399 -0.12825 0.00000 -0.12825 2.36673 A1 2.08936 0.00563 0.00167 0.00000 0.00211 2.09147 A2 2.00441 0.00650 0.02507 0.00000 0.02567 2.03008 A3 2.18391 -0.01175 -0.02462 0.00000 -0.02537 2.15855 A4 2.11802 0.00011 -0.00592 0.00000 -0.00532 2.11269 A5 2.05289 0.01096 -0.05831 0.00000 -0.05930 1.99359 A6 2.10920 -0.01084 0.06214 0.00000 0.06285 2.17205 A7 2.02312 0.00473 0.01819 0.00000 0.01792 2.04104 A8 2.16755 -0.00468 -0.01759 0.00000 -0.01704 2.15052 A9 2.09250 -0.00002 -0.00060 0.00000 -0.00087 2.09163 A10 2.13462 0.00380 -0.00954 0.00000 -0.00888 2.12574 A11 2.02228 0.00923 -0.00259 0.00000 -0.00373 2.01855 A12 2.08456 -0.01153 0.00640 0.00000 0.00729 2.09185 A13 1.79050 0.01037 0.10657 0.00000 0.10749 1.89799 A14 1.65863 0.04619 0.00387 0.00000 0.00713 1.66575 A15 1.98024 -0.01198 0.04111 0.00000 0.04288 2.02312 A16 1.44737 0.00321 0.13181 0.00000 0.13577 1.58314 A17 1.45535 -0.00735 -0.25677 0.00000 -0.25730 1.19805 A18 2.62617 -0.03116 -0.07149 0.00000 -0.07213 2.55403 A19 1.57523 0.02698 0.00209 0.00000 0.00346 1.57869 A20 1.69885 0.01846 -0.03702 0.00000 -0.03783 1.66102 A21 2.08941 -0.01000 0.00685 0.00000 0.01032 2.09973 A22 1.61444 -0.00669 -0.12271 0.00000 -0.12396 1.49048 A23 1.70060 0.01168 0.05621 0.00000 0.05575 1.75635 A24 3.27408 0.04544 -0.03493 0.00000 -0.03437 3.23971 A25 3.42005 0.02989 -0.09600 0.00000 -0.09615 3.32390 D1 -0.07397 0.00193 0.02141 0.00000 0.02206 -0.05191 D2 2.98404 0.00446 0.00343 0.00000 0.00446 2.98850 D3 2.94902 0.00646 0.05278 0.00000 0.05297 3.00199 D4 -0.27615 0.00898 0.03480 0.00000 0.03537 -0.24078 D5 -0.05501 -0.00056 0.01604 0.00000 0.01668 -0.03832 D6 3.08033 0.00433 0.01886 0.00000 0.01992 3.10025 D7 -3.08311 -0.00491 -0.01334 0.00000 -0.01195 -3.09506 D8 0.05222 -0.00003 -0.01052 0.00000 -0.00872 0.04351 D9 -1.74863 0.00976 0.16939 0.00000 0.16637 -1.58226 D10 3.07093 -0.00415 0.01618 0.00000 0.01377 3.08470 D11 -0.20959 0.00351 -0.06912 0.00000 -0.06765 -0.27724 D12 1.30983 0.01281 0.14582 0.00000 0.14437 1.45421 D13 -0.15379 -0.00109 -0.00739 0.00000 -0.00823 -0.16203 D14 2.84887 0.00657 -0.09269 0.00000 -0.08965 2.75922 D15 -1.97181 -0.02341 0.02854 0.00000 0.02866 -1.94315 D16 0.86132 -0.02001 0.01064 0.00000 0.01160 0.87293 D17 1.16329 -0.01833 0.03148 0.00000 0.03205 1.19534 D18 -2.28676 -0.01493 0.01358 0.00000 0.01499 -2.27177 D19 -1.05125 0.00387 -0.06061 0.00000 -0.06150 -1.11275 D20 1.81188 -0.02602 0.03539 0.00000 0.03465 1.84653 D21 -2.67484 -0.00350 0.08049 0.00000 0.07973 -2.59512 D22 1.79127 0.00991 -0.08126 0.00000 -0.08119 1.71008 D23 -1.62878 -0.01998 0.01474 0.00000 0.01496 -1.61383 D24 0.16768 0.00254 0.05984 0.00000 0.06003 0.22771 D25 0.79781 -0.00848 0.08083 0.00000 0.08079 0.87860 D26 2.88799 -0.01727 0.09210 0.00000 0.09151 2.97950 D27 2.55859 0.00016 0.08576 0.00000 0.08569 2.64428 D28 -1.63441 -0.00863 0.09703 0.00000 0.09640 -1.53800 D29 -2.62743 0.02471 -0.03719 0.00000 -0.03892 -2.66635 D30 -0.53725 0.01592 -0.02591 0.00000 -0.02820 -0.56545 Item Value Threshold Converged? Maximum Force 0.083993 0.000450 NO RMS Force 0.022211 0.000300 NO Maximum Displacement 0.530205 0.001800 NO RMS Displacement 0.115371 0.001200 NO Predicted change in Energy=-1.290612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740649 4.317708 -2.565791 2 1 0 -3.552068 3.423695 -3.135595 3 6 0 -3.053406 4.544947 -1.423880 4 1 0 -2.359197 3.831439 -1.050420 5 6 0 -4.823793 5.171738 -3.041821 6 1 0 -5.326830 4.864970 -3.943035 7 6 0 -5.219262 6.329216 -2.391497 8 1 0 -6.178348 6.404554 -1.892366 9 6 0 -3.270467 5.979219 -0.814260 10 1 0 -2.456003 6.701936 -1.251316 11 1 0 -2.672453 5.810717 0.056980 12 6 0 -4.075087 7.323794 -2.028161 13 1 0 -4.326000 8.057357 -2.818119 14 1 0 -4.164150 8.043949 -1.007378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076800 0.000000 3 C 1.351999 2.106143 0.000000 4 H 2.107419 2.436627 1.063246 0.000000 5 C 1.459169 2.163731 2.478885 3.440394 0.000000 6 H 2.170776 2.424668 3.408374 4.271095 1.076726 7 C 2.502567 3.431511 2.968304 4.027077 1.385306 8 H 3.278842 4.162750 3.666454 4.681422 2.162384 9 C 2.459583 3.463899 1.573496 2.345026 2.833174 10 H 3.010432 3.936842 2.244832 2.879146 3.339736 11 H 3.201413 4.082173 1.985005 2.289543 3.826111 12 C 3.072043 4.087876 3.021751 4.012082 2.493875 13 H 3.793584 4.708565 3.987533 4.985124 2.936773 14 H 4.061143 5.123544 3.694624 4.583116 3.581017 6 7 8 9 10 6 H 0.000000 7 C 2.136084 0.000000 8 H 2.701971 1.083815 0.000000 9 C 3.906330 2.531398 3.130335 0.000000 10 H 4.342976 3.012397 3.788831 1.173324 0.000000 11 H 4.892880 3.570731 4.055107 1.070081 1.597736 12 C 3.358484 1.558954 2.299381 1.982133 1.900428 13 H 3.529650 1.991581 2.649523 3.073802 2.790865 14 H 4.480604 2.443227 2.743687 2.258113 2.185926 11 12 13 14 11 H 0.000000 12 C 2.933359 0.000000 13 H 4.005971 1.106845 0.000000 14 H 2.888831 1.252419 1.818010 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 -1.262798 0.742160 -0.187452 2 1 0 -2.090742 1.373882 -0.461194 3 6 0 -1.473458 -0.567842 0.072196 4 1 0 -2.453768 -0.979237 0.056683 5 6 0 0.027127 1.403145 -0.019034 6 1 0 0.062497 2.461191 -0.215568 7 6 0 1.175230 0.736863 0.377199 8 1 0 1.630943 0.910419 1.345113 9 6 0 -0.156647 -1.411742 0.244619 10 1 0 0.155826 -1.841040 -0.801685 11 1 0 -0.654121 -2.327710 0.486685 12 6 0 1.508657 -0.563379 -0.415603 13 1 0 2.343612 -0.118538 -0.990123 14 1 0 2.097094 -1.514190 0.148537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1452374 4.1437365 2.4987343 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 130.0234333344 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998259 0.004083 0.001764 0.058819 Ang= 6.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997076 -0.004725 -0.000477 -0.076267 Ang= -8.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.306597863702 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0160 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 0.002123851 0.013257247 -0.009010133 2 1 -0.002004528 -0.006308873 -0.004610250 3 6 -0.036997884 0.067726767 -0.018494363 4 1 0.002379730 0.002000829 0.013726428 5 6 -0.000506219 0.014666775 0.011861529 6 1 -0.012696180 -0.010628166 0.004578241 7 6 0.047994055 -0.001445686 0.022260115 8 1 -0.003323371 0.012104265 -0.017827513 9 6 0.086725113 -0.019933464 -0.095292439 10 1 -0.001375108 -0.018399538 -0.001284507 11 1 -0.032961291 0.028041894 0.034945528 12 6 -0.095399269 -0.034851565 0.114970454 13 1 0.053826144 -0.010249653 -0.006875008 14 1 -0.007785041 -0.035980831 -0.048948083 ------------------------------------------------------------------- Cartesian Forces: Max 0.114970454 RMS 0.038272168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060742071 RMS 0.019799506 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00891 0.01263 0.01357 0.01503 Eigenvalues --- 0.01817 0.02044 0.02668 0.03363 0.05170 Eigenvalues --- 0.05474 0.07438 0.08258 0.09081 0.13735 Eigenvalues --- 0.14777 0.15010 0.15923 0.15991 0.16003 Eigenvalues --- 0.18336 0.18908 0.19522 0.22095 0.29088 Eigenvalues --- 0.36431 0.36601 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.39627 0.51109 Eigenvalues --- 0.52578 RFO step: Lambda=-1.18632382D-01 EMin= 4.60713281D-03 Quartic linear search produced a step of -0.00576. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.08980986 RMS(Int)= 0.00984659 Iteration 2 RMS(Cart)= 0.01042561 RMS(Int)= 0.00259427 Iteration 3 RMS(Cart)= 0.00009526 RMS(Int)= 0.00259312 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00259312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03486 0.00733 0.00003 0.01070 0.01073 2.04559 R2 2.55491 -0.00302 0.00000 0.00031 0.00081 2.55572 R3 2.75743 -0.01993 -0.00033 -0.02156 -0.02137 2.73606 R4 2.00924 0.00503 -0.00003 0.00954 0.00951 2.01876 R5 2.97348 -0.05559 -0.00069 -0.13833 -0.13881 2.83466 R6 2.03472 0.00513 0.00003 0.00708 0.00711 2.04182 R7 2.61785 -0.02420 0.00011 -0.03742 -0.03730 2.58055 R8 2.04811 -0.00443 0.00006 -0.01018 -0.01012 2.03799 R9 2.94600 -0.04401 0.00043 -0.09675 -0.09744 2.84855 R10 2.21726 -0.01181 0.00042 -0.04157 -0.04116 2.17610 R11 2.02216 0.00562 0.00000 0.00886 0.00886 2.03102 R12 3.74569 -0.06074 0.00175 -0.22057 -0.21885 3.52684 R13 2.09163 -0.01409 0.00015 -0.03128 -0.03114 2.06050 R14 2.36673 -0.06003 0.00074 -0.13996 -0.13922 2.22751 A1 2.09147 0.00761 -0.00001 0.01448 0.01510 2.10657 A2 2.03008 0.00204 -0.00015 0.00243 0.00282 2.03289 A3 2.15855 -0.00954 0.00015 -0.01670 -0.01786 2.14069 A4 2.11269 0.00289 0.00003 0.00830 0.00872 2.12141 A5 1.99359 0.01804 0.00034 0.04125 0.04110 2.03469 A6 2.17205 -0.02052 -0.00036 -0.04752 -0.04793 2.12412 A7 2.04104 0.00186 -0.00010 0.00742 0.00809 2.04913 A8 2.15052 -0.00498 0.00010 -0.01490 -0.01645 2.13406 A9 2.09163 0.00313 0.00001 0.00753 0.00829 2.09992 A10 2.12574 0.00656 0.00005 0.01554 0.01656 2.14230 A11 2.01855 0.00377 0.00002 0.01294 0.01013 2.02869 A12 2.09185 -0.00884 -0.00004 -0.02149 -0.01995 2.07190 A13 1.89799 -0.00406 -0.00062 0.00800 0.00618 1.90417 A14 1.66575 0.03690 -0.00004 0.12268 0.12272 1.78848 A15 2.02312 -0.01010 -0.00025 -0.00462 -0.00639 2.01673 A16 1.58314 -0.00711 -0.00078 0.02689 0.03165 1.61479 A17 1.19805 0.00936 0.00148 0.00582 0.01116 1.20921 A18 2.55403 -0.02117 0.00042 -0.08204 -0.08758 2.46646 A19 1.57869 0.02287 -0.00002 0.09476 0.09647 1.67516 A20 1.66102 0.02410 0.00022 0.12033 0.12025 1.78127 A21 2.09973 -0.00731 -0.00006 -0.03747 -0.03958 2.06015 A22 1.49048 0.00288 0.00071 0.02954 0.03401 1.52449 A23 1.75635 0.00475 -0.00032 0.05186 0.05362 1.80998 A24 3.23971 0.04696 0.00020 0.21509 0.21672 3.45643 A25 3.32390 0.03604 0.00055 0.21936 0.21946 3.54336 D1 -0.05191 -0.00026 -0.00013 -0.00505 -0.00642 -0.05833 D2 2.98850 0.00283 -0.00003 0.01321 0.01342 3.00193 D3 3.00199 0.00139 -0.00031 -0.00192 -0.00537 2.99663 D4 -0.24078 0.00448 -0.00020 0.01634 0.01448 -0.22630 D5 -0.03832 -0.00303 -0.00010 -0.01730 -0.01752 -0.05585 D6 3.10025 0.00181 -0.00011 -0.00017 -0.00124 3.09901 D7 -3.09506 -0.00491 0.00007 -0.02094 -0.01916 -3.11423 D8 0.04351 -0.00007 0.00005 -0.00380 -0.00288 0.04063 D9 -1.58226 -0.00199 -0.00096 0.01501 0.01362 -1.56863 D10 3.08470 -0.00669 -0.00008 -0.05664 -0.06552 3.01917 D11 -0.27724 0.00473 0.00039 0.02388 0.02734 -0.24990 D12 1.45421 0.00289 -0.00083 0.03795 0.03729 1.49149 D13 -0.16203 -0.00181 0.00005 -0.03369 -0.04186 -0.20389 D14 2.75922 0.00961 0.00052 0.04683 0.05100 2.81023 D15 -1.94315 -0.02495 -0.00017 -0.12325 -0.12208 -2.06523 D16 0.87293 -0.02165 -0.00007 -0.10392 -0.10209 0.77084 D17 1.19534 -0.01998 -0.00018 -0.10564 -0.10534 1.09000 D18 -2.27177 -0.01667 -0.00009 -0.08631 -0.08534 -2.35711 D19 -1.11275 0.00903 0.00035 0.07062 0.07120 -1.04156 D20 1.84653 -0.02701 -0.00020 -0.14874 -0.14826 1.69827 D21 -2.59512 -0.00803 -0.00046 -0.02081 -0.02029 -2.61540 D22 1.71008 0.01528 0.00047 0.09677 0.09735 1.80742 D23 -1.61383 -0.02077 -0.00009 -0.12259 -0.12211 -1.73594 D24 0.22771 -0.00178 -0.00035 0.00534 0.00587 0.23358 D25 0.87860 -0.00975 -0.00047 -0.05397 -0.05526 0.82333 D26 2.97950 -0.01922 -0.00053 -0.10111 -0.09802 2.88148 D27 2.64428 -0.00745 -0.00049 -0.04092 -0.04167 2.60261 D28 -1.53800 -0.01693 -0.00056 -0.08807 -0.08443 -1.62244 D29 -2.66635 0.02708 0.00022 0.15700 0.14815 -2.51821 D30 -0.56545 0.01760 0.00016 0.10985 0.10539 -0.46006 Item Value Threshold Converged? Maximum Force 0.060742 0.000450 NO RMS Force 0.019800 0.000300 NO Maximum Displacement 0.473374 0.001800 NO RMS Displacement 0.094339 0.001200 NO Predicted change in Energy=-8.196850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757170 4.344606 -2.575282 2 1 0 -3.573497 3.436860 -3.135660 3 6 0 -3.050286 4.619748 -1.455606 4 1 0 -2.333130 3.931525 -1.064120 5 6 0 -4.854228 5.172962 -3.029801 6 1 0 -5.377499 4.859834 -3.921760 7 6 0 -5.220757 6.317645 -2.381626 8 1 0 -6.195049 6.450832 -1.938806 9 6 0 -3.245944 5.980663 -0.855816 10 1 0 -2.481697 6.708748 -1.316114 11 1 0 -2.695494 5.909997 0.064584 12 6 0 -4.099065 7.227954 -1.951079 13 1 0 -4.075501 7.958727 -2.759980 14 1 0 -4.258394 7.885140 -0.985590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082479 0.000000 3 C 1.352429 2.120273 0.000000 4 H 2.117106 2.464647 1.068281 0.000000 5 C 1.447860 2.159983 2.457304 3.429432 0.000000 6 H 2.168854 2.428422 3.399335 4.277388 1.080487 7 C 2.464239 3.403080 2.907114 3.970866 1.365567 8 H 3.283983 4.170015 3.670952 4.693230 2.149657 9 C 2.427880 3.431605 1.500040 2.252906 2.822264 10 H 2.966733 3.899747 2.169486 2.792586 3.305188 11 H 3.247537 4.138702 2.025240 2.306432 3.844291 12 C 2.969886 4.006476 2.854500 3.843393 2.440678 13 H 3.632812 4.565132 3.728437 4.704270 2.905118 14 H 3.913276 4.987893 3.513292 4.398167 3.448149 6 7 8 9 10 6 H 0.000000 7 C 2.126450 0.000000 8 H 2.670537 1.078459 0.000000 9 C 3.898692 2.518241 3.176657 0.000000 10 H 4.312023 2.964916 3.774023 1.151545 0.000000 11 H 4.918021 3.539361 4.068533 1.074767 1.609360 12 C 3.335561 1.507390 2.235446 1.866321 1.813460 13 H 3.556412 2.036643 2.727739 2.868231 2.487451 14 H 4.361876 2.309134 2.591620 2.160770 2.156339 11 12 13 14 11 H 0.000000 12 C 2.787458 0.000000 13 H 3.752316 1.090369 0.000000 14 H 2.728866 1.178749 1.785309 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 -1.216363 0.779637 -0.165738 2 1 0 -2.044814 1.432976 -0.407765 3 6 0 -1.421828 -0.534844 0.077140 4 1 0 -2.404353 -0.954024 0.089675 5 6 0 0.079427 1.408265 -0.017236 6 1 0 0.142101 2.469802 -0.208709 7 6 0 1.195355 0.704246 0.334670 8 1 0 1.749944 0.903323 1.237927 9 6 0 -0.197938 -1.390300 0.219990 10 1 0 0.098880 -1.799196 -0.814785 11 1 0 -0.609245 -2.334380 0.527667 12 6 0 1.397373 -0.616702 -0.362833 13 1 0 2.090009 -0.349113 -1.161305 14 1 0 1.961317 -1.471198 0.221334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2021443 4.4708502 2.6032391 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 131.6450899855 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.003982 -0.009070 0.015701 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.218596177078 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0113 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 0.007550085 0.002828581 -0.009966543 2 1 -0.001200346 -0.003761474 -0.001924261 3 6 -0.027547639 0.033404251 -0.017155448 4 1 0.002214275 -0.001418790 0.009881617 5 6 -0.003120040 0.003604685 -0.002886126 6 1 -0.011769775 -0.010656151 0.005410947 7 6 0.023229486 0.000313472 0.018501721 8 1 -0.006848173 0.010891818 -0.016201408 9 6 0.067133072 0.014322137 -0.082329493 10 1 0.016033251 -0.013117124 -0.000408317 11 1 -0.033067021 0.022182441 0.026875758 12 6 -0.067244065 -0.033458618 0.102147598 13 1 0.043384098 -0.011551230 -0.002205971 14 1 -0.008747208 -0.013583996 -0.029740074 ------------------------------------------------------------------- Cartesian Forces: Max 0.102147598 RMS 0.029899927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053512180 RMS 0.015045301 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.80D-02 DEPred=-8.20D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9384D+00 Trust test= 1.07D+00 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00915 0.01258 0.01288 0.01462 Eigenvalues --- 0.01803 0.02033 0.02351 0.02713 0.05355 Eigenvalues --- 0.05903 0.07891 0.08501 0.08642 0.10683 Eigenvalues --- 0.14866 0.15163 0.15936 0.15982 0.16049 Eigenvalues --- 0.18536 0.18678 0.21620 0.21938 0.30665 Eigenvalues --- 0.36430 0.36650 0.37147 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37717 0.42702 0.51267 Eigenvalues --- 0.55861 RFO step: Lambda=-5.35383730D-02 EMin= 4.41599803D-03 Quartic linear search produced a step of 1.64134. Iteration 1 RMS(Cart)= 0.13058625 RMS(Int)= 0.07227938 Iteration 2 RMS(Cart)= 0.07879237 RMS(Int)= 0.02909896 Iteration 3 RMS(Cart)= 0.01500310 RMS(Int)= 0.02658606 Iteration 4 RMS(Cart)= 0.00033026 RMS(Int)= 0.02658404 Iteration 5 RMS(Cart)= 0.00003931 RMS(Int)= 0.02658402 Iteration 6 RMS(Cart)= 0.00000277 RMS(Int)= 0.02658402 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.02658402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04559 0.00395 0.01761 0.00237 0.01998 2.06557 R2 2.55572 0.00200 0.00133 0.01428 0.01856 2.57428 R3 2.73606 -0.00522 -0.03508 0.04255 0.00777 2.74383 R4 2.01876 0.00602 0.01562 0.01947 0.03509 2.05385 R5 2.83466 -0.01840 -0.22784 0.14639 -0.07709 2.75758 R6 2.04182 0.00432 0.01166 0.00933 0.02100 2.06282 R7 2.58055 -0.00084 -0.06122 0.03808 -0.02596 2.55459 R8 2.03799 0.00088 -0.01661 0.01425 -0.00236 2.03563 R9 2.84855 -0.01460 -0.15993 0.04194 -0.12466 2.72389 R10 2.17610 0.00251 -0.06755 0.04226 -0.02529 2.15082 R11 2.03102 0.00462 0.01454 0.01290 0.02744 2.05846 R12 3.52684 -0.05351 -0.35921 -0.09721 -0.45481 3.07202 R13 2.06050 -0.00517 -0.05110 0.00915 -0.04196 2.01854 R14 2.22751 -0.03075 -0.22850 0.00611 -0.22239 2.00512 A1 2.10657 0.00530 0.02479 -0.00156 0.02874 2.13531 A2 2.03289 0.00255 0.00463 0.00816 0.01748 2.05037 A3 2.14069 -0.00786 -0.02931 -0.00716 -0.04824 2.09245 A4 2.12141 -0.00013 0.01431 -0.01799 -0.00506 2.11635 A5 2.03469 0.01424 0.06746 0.03175 0.10153 2.13622 A6 2.12412 -0.01380 -0.07867 -0.01275 -0.09376 2.03036 A7 2.04913 0.00132 0.01328 -0.00822 0.01335 2.06248 A8 2.13406 -0.00521 -0.02700 0.00278 -0.04064 2.09342 A9 2.09992 0.00386 0.01360 0.00567 0.02729 2.12721 A10 2.14230 0.00363 0.02719 -0.01940 0.01605 2.15835 A11 2.02869 0.00283 0.01663 0.04033 0.03421 2.06290 A12 2.07190 -0.00551 -0.03274 -0.01754 -0.03688 2.03502 A13 1.90417 -0.00462 0.01015 -0.01855 -0.02050 1.88367 A14 1.78848 0.03261 0.20143 0.12101 0.26387 2.05234 A15 2.01673 -0.00493 -0.01048 -0.00261 -0.04829 1.96844 A16 1.61479 -0.00895 0.05194 -0.08426 0.03470 1.64949 A17 1.20921 0.01768 0.01831 0.20256 0.25417 1.46337 A18 2.46646 -0.02395 -0.14374 -0.08592 -0.24443 2.22203 A19 1.67516 0.02133 0.15834 0.08751 0.25561 1.93077 A20 1.78127 0.01705 0.19737 0.01899 0.21686 1.99814 A21 2.06015 -0.00517 -0.06496 -0.00317 -0.09933 1.96082 A22 1.52449 0.00936 0.05582 0.10845 0.17806 1.70254 A23 1.80998 0.00212 0.08801 -0.03108 0.07527 1.88524 A24 3.45643 0.03838 0.35571 0.10650 0.47247 3.92891 A25 3.54336 0.03308 0.36021 0.14299 0.49767 4.04104 D1 -0.05833 -0.00271 -0.01054 -0.02472 -0.04345 -0.10178 D2 3.00193 0.00086 0.02203 -0.01130 0.01273 3.01466 D3 2.99663 -0.00261 -0.00881 -0.03229 -0.06745 2.92918 D4 -0.22630 0.00096 0.02377 -0.01887 -0.01127 -0.23756 D5 -0.05585 -0.00390 -0.02876 -0.01015 -0.03868 -0.09453 D6 3.09901 -0.00108 -0.00203 -0.02974 -0.03899 3.06002 D7 -3.11423 -0.00415 -0.03145 -0.00246 -0.01657 -3.13079 D8 0.04063 -0.00133 -0.00473 -0.02205 -0.01687 0.02375 D9 -1.56863 -0.00835 0.02236 -0.11360 -0.09530 -1.66393 D10 3.01917 -0.00964 -0.10755 -0.06229 -0.23610 2.78307 D11 -0.24990 0.00865 0.04487 0.10778 0.17042 -0.07948 D12 1.49149 -0.00409 0.06120 -0.10042 -0.03782 1.45367 D13 -0.20389 -0.00537 -0.06871 -0.04911 -0.17863 -0.38251 D14 2.81023 0.01292 0.08371 0.12095 0.22790 3.03813 D15 -2.06523 -0.02237 -0.20038 -0.08231 -0.26987 -2.33510 D16 0.77084 -0.01980 -0.16756 -0.07221 -0.22029 0.55055 D17 1.09000 -0.01944 -0.17290 -0.10234 -0.27006 0.81994 D18 -2.35711 -0.01687 -0.14008 -0.09224 -0.22048 -2.57760 D19 -1.04156 0.01213 0.11686 0.10290 0.21671 -0.82484 D20 1.69827 -0.02095 -0.24335 -0.04009 -0.28096 1.41730 D21 -2.61540 -0.00933 -0.03330 -0.06681 -0.09173 -2.70713 D22 1.80742 0.01620 0.15978 0.11168 0.27144 2.07887 D23 -1.73594 -0.01688 -0.20043 -0.03131 -0.22623 -1.96217 D24 0.23358 -0.00526 0.00963 -0.05803 -0.03700 0.19658 D25 0.82333 -0.01411 -0.09070 -0.15765 -0.24499 0.57835 D26 2.88148 -0.01837 -0.16089 -0.15037 -0.25470 2.62677 D27 2.60261 -0.01076 -0.06840 -0.09536 -0.15873 2.44388 D28 -1.62244 -0.01502 -0.13858 -0.08809 -0.16844 -1.79088 D29 -2.51821 0.02233 0.24316 0.13841 0.26693 -2.25128 D30 -0.46006 0.01808 0.17298 0.14569 0.25721 -0.20285 Item Value Threshold Converged? Maximum Force 0.053512 0.000450 NO RMS Force 0.015045 0.000300 NO Maximum Displacement 0.840574 0.001800 NO RMS Displacement 0.200776 0.001200 NO Predicted change in Energy=-1.487170D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786088 4.361159 -2.625392 2 1 0 -3.622118 3.411257 -3.140724 3 6 0 -3.043942 4.744021 -1.549121 4 1 0 -2.315633 4.074345 -1.099301 5 6 0 -4.925216 5.160355 -3.039995 6 1 0 -5.506451 4.822117 -3.899847 7 6 0 -5.230272 6.296751 -2.374419 8 1 0 -6.227813 6.555752 -2.061038 9 6 0 -3.154384 6.072738 -0.956063 10 1 0 -2.338300 6.726151 -1.406038 11 1 0 -2.808652 6.197886 0.069293 12 6 0 -4.152490 7.051504 -1.785834 13 1 0 -3.630689 7.684993 -2.469496 14 1 0 -4.475665 7.646213 -0.968682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093055 0.000000 3 C 1.362249 2.154936 0.000000 4 H 2.138563 2.512767 1.086848 0.000000 5 C 1.451972 2.183474 2.436233 3.428649 0.000000 6 H 2.190062 2.473360 3.405284 4.310863 1.091597 7 C 2.427998 3.391086 2.805731 3.880739 1.351831 8 H 3.331180 4.224125 3.698846 4.731541 2.145286 9 C 2.472895 3.474910 1.459248 2.172003 2.882891 10 H 3.029208 3.955483 2.108849 2.669584 3.437101 11 H 3.404449 4.327960 2.188229 2.473480 3.901792 12 C 2.842017 3.920258 2.570873 3.564947 2.397179 13 H 3.331115 4.326135 3.136986 4.079656 2.893971 14 H 3.743232 4.835408 3.287774 4.176247 3.266791 6 7 8 9 10 6 H 0.000000 7 C 2.139568 0.000000 8 H 2.628131 1.077209 0.000000 9 C 3.970156 2.524128 3.301551 0.000000 10 H 4.458879 3.079877 3.947958 1.138165 0.000000 11 H 4.992487 3.441764 4.044384 1.089288 1.636123 12 C 3.357443 1.441422 2.151389 1.625644 1.881857 13 H 3.709507 2.120123 2.861307 2.262015 1.928883 14 H 4.198781 2.089635 2.335030 2.054694 2.367726 11 12 13 14 11 H 0.000000 12 C 2.444598 0.000000 13 H 3.054944 1.068167 0.000000 14 H 2.440077 1.061065 1.722769 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 -1.085569 -0.961397 -0.113277 2 1 0 -1.927391 -1.645219 -0.249262 3 6 0 0.183824 -1.403213 0.108442 4 1 0 0.396300 -2.459318 0.252440 5 6 0 -1.380934 0.458262 -0.038766 6 1 0 -2.409566 0.780387 -0.211211 7 6 0 -0.390847 1.340639 0.223121 8 1 0 -0.477393 2.139697 0.940335 9 6 0 1.331549 -0.502449 0.135952 10 1 0 1.804069 -0.505366 -0.899488 11 1 0 2.232103 -0.848058 0.642020 12 6 0 0.938492 1.029671 -0.239321 13 1 0 1.114039 1.257775 -1.267976 14 1 0 1.688755 1.511019 0.336237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1119789 5.0659892 2.7034419 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 133.5092656812 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.791839 0.024989 -0.013402 -0.610071 Ang= 75.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.932908897382E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0047 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 0.013546650 0.004580154 0.006299758 2 1 -0.000564731 0.003211718 0.002694625 3 6 -0.009292104 -0.020332138 -0.012515335 4 1 0.000492785 -0.001291072 0.000291456 5 6 -0.004569344 -0.003347392 -0.012946047 6 1 -0.005860800 -0.006942756 0.009423354 7 6 -0.018616553 -0.022285812 -0.009269860 8 1 -0.008422384 0.008750440 -0.015449252 9 6 0.033036736 0.040191540 -0.049624374 10 1 0.023880887 -0.012452883 0.004961119 11 1 -0.025795093 -0.001809082 0.007483319 12 6 0.007425188 -0.019188282 0.067088643 13 1 0.010451527 0.003894574 -0.013192343 14 1 -0.015712764 0.027020989 0.014754937 ------------------------------------------------------------------- Cartesian Forces: Max 0.067088643 RMS 0.019314572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040818075 RMS 0.010371333 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.25D-01 DEPred=-1.49D-01 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.47D+00 DXNew= 1.4270D+00 4.3981D+00 Trust test= 8.43D-01 RLast= 1.47D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00968 0.01284 0.01457 0.01744 Eigenvalues --- 0.01818 0.02175 0.02426 0.03058 0.05200 Eigenvalues --- 0.06363 0.06822 0.09284 0.10187 0.11656 Eigenvalues --- 0.14508 0.15511 0.15904 0.15997 0.16045 Eigenvalues --- 0.18380 0.20384 0.21577 0.22449 0.31109 Eigenvalues --- 0.36488 0.36999 0.37162 0.37230 0.37230 Eigenvalues --- 0.37230 0.37291 0.37840 0.46398 0.51744 Eigenvalues --- 0.57416 RFO step: Lambda=-3.45339838D-02 EMin= 3.94462573D-03 Quartic linear search produced a step of 0.20310. Iteration 1 RMS(Cart)= 0.07519283 RMS(Int)= 0.01192002 Iteration 2 RMS(Cart)= 0.00670371 RMS(Int)= 0.00927371 Iteration 3 RMS(Cart)= 0.00014034 RMS(Int)= 0.00927288 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00927288 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00927288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06557 -0.00415 0.00406 -0.00591 -0.00185 2.06373 R2 2.57428 -0.01091 0.00377 -0.02690 -0.02257 2.55170 R3 2.74383 0.00629 0.00158 0.00291 0.00293 2.74676 R4 2.05385 0.00125 0.00713 0.00330 0.01042 2.06427 R5 2.75758 0.01647 -0.01566 0.03525 0.02206 2.77963 R6 2.06282 -0.00215 0.00426 -0.00480 -0.00054 2.06228 R7 2.55459 0.00857 -0.00527 -0.00761 -0.01507 2.53952 R8 2.03563 0.00541 -0.00048 0.00547 0.00499 2.04062 R9 2.72389 0.04082 -0.02532 0.07941 0.05270 2.77659 R10 2.15082 0.00801 -0.00514 0.00474 -0.00039 2.15043 R11 2.05846 -0.00135 0.00557 0.00272 0.00829 2.06675 R12 3.07202 -0.00896 -0.09237 0.06700 -0.02359 3.04843 R13 2.01854 0.01586 -0.00852 0.03251 0.02399 2.04253 R14 2.00512 0.03129 -0.04517 0.07423 0.02907 2.03419 A1 2.13531 -0.00299 0.00584 -0.01434 -0.00760 2.12771 A2 2.05037 -0.00261 0.00355 -0.01010 -0.00602 2.04435 A3 2.09245 0.00518 -0.00980 0.02019 0.00721 2.09966 A4 2.11635 -0.00191 -0.00103 -0.00462 -0.00799 2.10836 A5 2.13622 0.00298 0.02062 0.01135 0.03597 2.17219 A6 2.03036 -0.00102 -0.01904 -0.00639 -0.02773 2.00263 A7 2.06248 -0.00069 0.00271 -0.00365 0.00121 2.06369 A8 2.09342 -0.00102 -0.00825 0.00723 -0.00652 2.08690 A9 2.12721 0.00175 0.00554 -0.00304 0.00482 2.13203 A10 2.15835 -0.00123 0.00326 -0.01206 -0.00786 2.15049 A11 2.06290 -0.00327 0.00695 0.01576 0.01744 2.08034 A12 2.03502 0.00501 -0.00749 0.00898 0.00348 2.03850 A13 1.88367 -0.00699 -0.00416 -0.01109 -0.01965 1.86402 A14 2.05234 0.00483 0.05359 0.00562 0.02117 2.07351 A15 1.96844 0.00245 -0.00981 -0.00424 -0.03087 1.93757 A16 1.64949 -0.00067 0.00705 0.02575 0.05607 1.70556 A17 1.46337 0.02374 0.05162 0.17438 0.23543 1.69880 A18 2.22203 -0.01309 -0.04964 -0.06321 -0.12177 2.10026 A19 1.93077 0.00077 0.05191 0.00506 0.05815 1.98892 A20 1.99814 -0.00310 0.04404 -0.04650 -0.00099 1.99715 A21 1.96082 -0.00199 -0.02017 0.00087 -0.03275 1.92807 A22 1.70254 0.01602 0.03616 0.09553 0.13138 1.83393 A23 1.88524 -0.00129 0.01529 -0.00119 0.02137 1.90661 A24 3.92891 -0.00233 0.09596 -0.04144 0.05716 3.98607 A25 4.04104 0.01279 0.10108 0.08020 0.17890 4.21993 D1 -0.10178 -0.00405 -0.00882 -0.01081 -0.02154 -0.12332 D2 3.01466 -0.00169 0.00259 0.00556 0.00815 3.02281 D3 2.92918 -0.00876 -0.01370 -0.05775 -0.07773 2.85145 D4 -0.23756 -0.00640 -0.00229 -0.04138 -0.04805 -0.28561 D5 -0.09453 -0.00195 -0.00786 0.01624 0.00837 -0.08616 D6 3.06002 -0.00495 -0.00792 -0.02980 -0.03980 3.02021 D7 -3.13079 0.00260 -0.00336 0.06131 0.06210 -3.06869 D8 0.02375 -0.00040 -0.00343 0.01528 0.01393 0.03768 D9 -1.66393 -0.01575 -0.01935 -0.11711 -0.13754 -1.80147 D10 2.78307 -0.01284 -0.04795 -0.14436 -0.20441 2.57866 D11 -0.07948 0.00900 0.03461 0.07445 0.11062 0.03114 D12 1.45367 -0.01351 -0.00768 -0.10150 -0.10927 1.34441 D13 -0.38251 -0.01061 -0.03628 -0.12875 -0.17614 -0.55865 D14 3.03813 0.01124 0.04629 0.09007 0.13889 -3.10617 D15 -2.33510 -0.00939 -0.05481 -0.09978 -0.15094 -2.48604 D16 0.55055 -0.00632 -0.04474 -0.03905 -0.07897 0.47158 D17 0.81994 -0.01248 -0.05485 -0.14757 -0.20104 0.61890 D18 -2.57760 -0.00942 -0.04478 -0.08684 -0.12907 -2.70667 D19 -0.82484 0.01177 0.04401 0.08398 0.12656 -0.69829 D20 1.41730 -0.00102 -0.05706 0.00379 -0.05234 1.36496 D21 -2.70713 -0.00688 -0.01863 -0.03420 -0.05086 -2.75800 D22 2.07887 0.01380 0.05513 0.13721 0.19212 2.27099 D23 -1.96217 0.00101 -0.04595 0.05702 0.01322 -1.94895 D24 0.19658 -0.00485 -0.00751 0.01903 0.01470 0.21128 D25 0.57835 -0.01321 -0.04976 -0.10157 -0.14723 0.43112 D26 2.62677 -0.00729 -0.05173 -0.05182 -0.08266 2.54411 D27 2.44388 -0.01111 -0.03224 -0.04283 -0.07195 2.37193 D28 -1.79088 -0.00519 -0.03421 0.00693 -0.00738 -1.79826 D29 -2.25128 0.00734 0.05421 0.12823 0.14524 -2.10604 D30 -0.20285 0.01326 0.05224 0.17799 0.20981 0.00695 Item Value Threshold Converged? Maximum Force 0.040818 0.000450 NO RMS Force 0.010371 0.000300 NO Maximum Displacement 0.357686 0.001800 NO RMS Displacement 0.075331 0.001200 NO Predicted change in Energy=-3.319481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776976 4.382093 -2.648341 2 1 0 -3.632361 3.413323 -3.131253 3 6 0 -3.022779 4.776736 -1.600122 4 1 0 -2.317323 4.089038 -1.128255 5 6 0 -4.947348 5.149895 -3.040055 6 1 0 -5.571897 4.763600 -3.847319 7 6 0 -5.250418 6.280343 -2.379610 8 1 0 -6.263114 6.581990 -2.157065 9 6 0 -3.069926 6.118522 -0.999298 10 1 0 -2.149021 6.676385 -1.367633 11 1 0 -2.885172 6.222220 0.073660 12 6 0 -4.174609 7.040463 -1.728676 13 1 0 -3.582398 7.643372 -2.402507 14 1 0 -4.574369 7.667263 -0.950182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092077 0.000000 3 C 1.350303 2.138889 0.000000 4 H 2.127706 2.489562 1.092363 0.000000 5 C 1.453523 2.180181 2.432410 3.420151 0.000000 6 H 2.191994 2.469372 3.398245 4.294252 1.091312 7 C 2.417975 3.376815 2.798358 3.869206 1.343857 8 H 3.355858 4.232063 3.750853 4.779386 2.135839 9 C 2.496888 3.489938 1.470919 2.168374 2.937285 10 H 3.090991 3.994775 2.103847 2.603842 3.599694 11 H 3.404507 4.326622 2.215831 2.513467 3.885572 12 C 2.840920 3.926500 2.543167 3.538492 2.427156 13 H 3.276315 4.292655 3.028960 3.982139 2.913243 14 H 3.783110 4.872417 3.344398 4.234343 3.292996 6 7 8 9 10 6 H 0.000000 7 C 2.134954 0.000000 8 H 2.577069 1.079847 0.000000 9 C 4.025780 2.585729 3.428072 0.000000 10 H 4.639361 3.286277 4.190212 1.137958 0.000000 11 H 4.971935 3.408269 4.063996 1.093675 1.680925 12 C 3.409571 1.469307 2.180727 1.613162 2.089476 13 H 3.786645 2.154220 2.893616 2.134665 2.015093 14 H 4.221341 2.103296 2.342273 2.159713 2.653002 11 12 13 14 11 H 0.000000 12 C 2.362326 0.000000 13 H 2.938912 1.080862 0.000000 14 H 2.447405 1.076447 1.758927 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841519 -1.174553 -0.110702 2 1 0 -1.503822 -2.039190 -0.190637 3 6 0 0.483012 -1.308531 0.115100 4 1 0 0.916180 -2.286007 0.339073 5 6 0 -1.466925 0.136142 -0.050076 6 1 0 -2.549961 0.197534 -0.169347 7 6 0 -0.711073 1.221184 0.189347 8 1 0 -1.041629 2.049784 0.797808 9 6 0 1.447821 -0.198501 0.091030 10 1 0 2.007991 -0.270955 -0.896850 11 1 0 2.315579 -0.240067 0.755404 12 6 0 0.707044 1.205722 -0.194801 13 1 0 0.886466 1.365833 -1.248572 14 1 0 1.259037 1.934291 0.373732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1725412 4.9389616 2.6661426 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 133.1039390381 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993577 0.008652 0.005551 -0.112686 Ang= 12.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604585139596E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0031 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 0.005625959 -0.000640407 0.002733364 2 1 0.000132291 0.002450164 0.000835543 3 6 0.001451268 -0.017173570 0.002092599 4 1 0.001615583 0.000152819 -0.002305266 5 6 -0.003615701 -0.003809739 -0.011872427 6 1 -0.003050409 -0.005059100 0.007398340 7 6 -0.005072139 -0.007490568 -0.000083091 8 1 -0.003803225 0.008425061 -0.012284489 9 6 0.009071484 0.033735929 -0.034432665 10 1 0.002494758 -0.007565725 0.003634882 11 1 -0.017358247 -0.005390278 0.001656243 12 6 0.020093578 -0.020059106 0.046705028 13 1 -0.001466592 0.008088166 -0.013058282 14 1 -0.006118609 0.014336353 0.008980220 ------------------------------------------------------------------- Cartesian Forces: Max 0.046705028 RMS 0.013180945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018042880 RMS 0.006098213 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.28D-02 DEPred=-3.32D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 2.4000D+00 2.1941D+00 Trust test= 9.89D-01 RLast= 7.31D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00981 0.01265 0.01447 0.01626 Eigenvalues --- 0.01787 0.02096 0.02825 0.03175 0.05926 Eigenvalues --- 0.06692 0.06922 0.09451 0.10606 0.11933 Eigenvalues --- 0.13805 0.15785 0.15867 0.15982 0.16026 Eigenvalues --- 0.18727 0.20949 0.21566 0.22237 0.30852 Eigenvalues --- 0.34576 0.36606 0.37116 0.37193 0.37230 Eigenvalues --- 0.37230 0.37240 0.37642 0.39861 0.50829 Eigenvalues --- 0.55300 RFO step: Lambda=-2.11006332D-02 EMin= 3.78954458D-03 Quartic linear search produced a step of 0.68918. Iteration 1 RMS(Cart)= 0.07296978 RMS(Int)= 0.02447273 Iteration 2 RMS(Cart)= 0.01897935 RMS(Int)= 0.00844882 Iteration 3 RMS(Cart)= 0.00056977 RMS(Int)= 0.00842209 Iteration 4 RMS(Cart)= 0.00000700 RMS(Int)= 0.00842209 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00842209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06373 -0.00253 -0.00127 -0.00765 -0.00892 2.05481 R2 2.55170 -0.00291 -0.01556 -0.00920 -0.02387 2.52784 R3 2.74676 0.00634 0.00202 0.02024 0.01955 2.76631 R4 2.06427 -0.00005 0.00718 -0.00211 0.00507 2.06934 R5 2.77963 0.01176 0.01520 0.03678 0.05542 2.83505 R6 2.06228 -0.00194 -0.00037 -0.00752 -0.00789 2.05439 R7 2.53952 0.01072 -0.01039 0.01492 0.00096 2.54048 R8 2.04062 0.00339 0.00344 0.00552 0.00896 2.04957 R9 2.77659 0.01782 0.03632 0.01401 0.04938 2.82597 R10 2.15043 -0.00287 -0.00027 -0.04289 -0.04316 2.10727 R11 2.06675 -0.00182 0.00571 -0.00919 -0.00348 2.06327 R12 3.04843 -0.01804 -0.01626 -0.19946 -0.21315 2.83528 R13 2.04253 0.01185 0.01653 0.02446 0.04100 2.08353 R14 2.03419 0.01711 0.02003 -0.00999 0.01004 2.04423 A1 2.12771 -0.00050 -0.00524 0.00841 0.00247 2.13018 A2 2.04435 -0.00031 -0.00415 0.00842 0.00384 2.04819 A3 2.09966 0.00059 0.00497 -0.01478 -0.00989 2.08977 A4 2.10836 0.00083 -0.00550 0.01234 0.00321 2.11157 A5 2.17219 -0.00366 0.02479 -0.04179 -0.01016 2.16203 A6 2.00263 0.00283 -0.01911 0.02946 0.00671 2.00934 A7 2.06369 -0.00067 0.00083 -0.00608 -0.00406 2.05963 A8 2.08690 -0.00123 -0.00449 -0.00455 -0.01446 2.07244 A9 2.13203 0.00182 0.00332 0.00949 0.01414 2.14617 A10 2.15049 -0.00121 -0.00542 -0.01240 -0.01844 2.13204 A11 2.08034 -0.00006 0.01202 0.02433 0.03103 2.11137 A12 2.03850 0.00158 0.00240 -0.00299 -0.00109 2.03741 A13 1.86402 -0.00295 -0.01354 0.02906 0.00514 1.86917 A14 2.07351 -0.00495 0.01459 -0.07231 -0.09794 1.97557 A15 1.93757 0.00960 -0.02128 0.08075 0.04256 1.98013 A16 1.70556 0.00446 0.03864 0.10879 0.16978 1.87535 A17 1.69880 0.00660 0.16225 -0.01446 0.15011 1.84891 A18 2.10026 -0.00989 -0.08392 -0.08842 -0.19329 1.90697 A19 1.98892 -0.00280 0.04007 -0.01533 0.02633 2.01525 A20 1.99715 -0.00728 -0.00068 -0.11265 -0.11428 1.88287 A21 1.92807 0.00038 -0.02257 0.00999 -0.02255 1.90552 A22 1.83393 0.00708 0.09055 0.00164 0.08908 1.92301 A23 1.90661 -0.00065 0.01473 -0.00010 0.01399 1.92060 A24 3.98607 -0.01008 0.03939 -0.12799 -0.08795 3.89812 A25 4.21993 0.00143 0.12329 -0.07800 0.04447 4.26441 D1 -0.12332 -0.00102 -0.01484 0.00869 -0.00573 -0.12905 D2 3.02281 -0.00036 0.00562 0.00794 0.01439 3.03719 D3 2.85145 -0.00264 -0.05357 0.02423 -0.02942 2.82204 D4 -0.28561 -0.00198 -0.03311 0.02348 -0.00929 -0.29490 D5 -0.08616 0.00107 0.00577 0.06576 0.07184 -0.01432 D6 3.02021 -0.00142 -0.02743 0.02997 0.00363 3.02385 D7 -3.06869 0.00263 0.04280 0.05081 0.09448 -2.97421 D8 0.03768 0.00014 0.00960 0.01501 0.02627 0.06395 D9 -1.80147 -0.00661 -0.09479 -0.05255 -0.14877 -1.95024 D10 2.57866 -0.00764 -0.14088 -0.17161 -0.30929 2.26937 D11 0.03114 0.00355 0.07623 -0.02170 0.05230 0.08344 D12 1.34441 -0.00599 -0.07531 -0.05323 -0.12971 1.21469 D13 -0.55865 -0.00701 -0.12139 -0.17229 -0.29023 -0.84888 D14 -3.10617 0.00417 0.09572 -0.02238 0.07136 -3.03481 D15 -2.48604 -0.00472 -0.10403 -0.10560 -0.20882 -2.69486 D16 0.47158 -0.00249 -0.05442 -0.04697 -0.10102 0.37056 D17 0.61890 -0.00736 -0.13856 -0.14319 -0.28103 0.33787 D18 -2.70667 -0.00513 -0.08895 -0.08456 -0.17322 -2.87989 D19 -0.69829 0.00596 0.08722 0.04906 0.13416 -0.56413 D20 1.36496 0.00453 -0.03607 0.12706 0.08969 1.45465 D21 -2.75800 -0.00150 -0.03506 0.05007 0.01634 -2.74166 D22 2.27099 0.00777 0.13241 0.10275 0.23428 2.50527 D23 -1.94895 0.00634 0.00911 0.18075 0.18981 -1.75913 D24 0.21128 0.00030 0.01013 0.10376 0.11646 0.32774 D25 0.43112 -0.00564 -0.10147 -0.01514 -0.11074 0.32038 D26 2.54411 -0.00197 -0.05697 -0.01057 -0.05529 2.48882 D27 2.37193 -0.00311 -0.04958 0.03359 -0.00601 2.36592 D28 -1.79826 0.00056 -0.00509 0.03816 0.04943 -1.74883 D29 -2.10604 0.00368 0.10010 0.12986 0.20418 -1.90185 D30 0.00695 0.00735 0.14460 0.13443 0.25963 0.26658 Item Value Threshold Converged? Maximum Force 0.018043 0.000450 NO RMS Force 0.006098 0.000300 NO Maximum Displacement 0.449144 0.001800 NO RMS Displacement 0.087073 0.001200 NO Predicted change in Energy=-2.183516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756935 4.375215 -2.661227 2 1 0 -3.628265 3.399039 -3.122605 3 6 0 -2.984646 4.790198 -1.650915 4 1 0 -2.270577 4.112158 -1.171861 5 6 0 -4.956688 5.134600 -3.017362 6 1 0 -5.647341 4.692761 -3.731254 7 6 0 -5.214545 6.280287 -2.362975 8 1 0 -6.220258 6.673537 -2.261840 9 6 0 -3.038919 6.172330 -1.069967 10 1 0 -2.080186 6.676836 -1.334148 11 1 0 -3.122849 6.178195 0.018621 12 6 0 -4.127169 7.023621 -1.654875 13 1 0 -3.604352 7.647937 -2.398194 14 1 0 -4.564983 7.648527 -0.888055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087357 0.000000 3 C 1.337674 2.124956 0.000000 4 H 2.120535 2.481382 1.095046 0.000000 5 C 1.463867 2.188140 2.423787 3.415619 0.000000 6 H 2.195320 2.474033 3.380421 4.276696 1.087136 7 C 2.417205 3.375635 2.774860 3.845320 1.344363 8 H 3.392603 4.263998 3.793334 4.832049 2.129730 9 C 2.505449 3.500256 1.500245 2.201145 2.923537 10 H 3.141670 4.042163 2.116080 2.576851 3.672325 11 H 3.291563 4.224506 2.175543 2.532217 3.697195 12 C 2.857249 3.942173 2.508696 3.486668 2.472423 13 H 3.286819 4.310276 3.018134 3.972981 2.920453 14 H 3.809417 4.891708 3.354023 4.225015 3.317712 6 7 8 9 10 6 H 0.000000 7 C 2.140032 0.000000 8 H 2.531972 1.084588 0.000000 9 C 4.009418 2.533155 3.434048 0.000000 10 H 4.733631 3.322641 4.242737 1.115118 0.000000 11 H 4.758270 3.171374 3.878119 1.091834 1.779262 12 C 3.472057 1.495440 2.207258 1.500367 2.100777 13 H 3.831960 2.112920 2.794819 2.064296 2.097215 14 H 4.241678 2.114096 2.361743 2.130991 2.705069 11 12 13 14 11 H 0.000000 12 C 2.126967 0.000000 13 H 2.869317 1.102557 0.000000 14 H 2.250263 1.081759 1.789786 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 -1.149337 -0.898362 -0.108792 2 1 0 -2.025659 -1.540293 -0.157057 3 6 0 0.077704 -1.386980 0.103330 4 1 0 0.228604 -2.441844 0.355552 5 6 0 -1.376573 0.546357 -0.045102 6 1 0 -2.403416 0.902919 -0.062974 7 6 0 -0.323616 1.358248 0.153461 8 1 0 -0.427865 2.338908 0.604869 9 6 0 1.328035 -0.559609 0.049803 10 1 0 1.905268 -0.895311 -0.843278 11 1 0 1.969478 -0.692788 0.923253 12 6 0 1.067437 0.903777 -0.154378 13 1 0 1.242582 1.056066 -1.232230 14 1 0 1.769109 1.491754 0.421940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2571786 4.9603707 2.6794896 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 133.4534069546 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989518 0.005173 0.004652 0.144245 Ang= 16.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438681188237E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0022 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 -0.007558930 -0.002925571 -0.003355032 2 1 0.000027542 0.000467408 -0.001295210 3 6 0.011106051 -0.004566262 0.010497339 4 1 0.002040249 0.003736659 -0.003404623 5 6 0.000741053 -0.000680139 -0.000843219 6 1 -0.000747007 -0.001853538 0.003264347 7 6 -0.005487556 -0.004744118 -0.001748345 8 1 0.000708958 0.006005162 -0.007325548 9 6 0.017434192 -0.016266214 0.000997302 10 1 0.004808895 -0.002486446 0.005049987 11 1 0.002683961 -0.005932137 0.008373664 12 6 -0.016599459 0.005911396 -0.011362158 13 1 -0.005081774 0.011421765 -0.006878614 14 1 -0.004076175 0.011912035 0.008030110 ------------------------------------------------------------------- Cartesian Forces: Max 0.017434192 RMS 0.007118498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041071869 RMS 0.006293457 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.66D-02 DEPred=-2.18D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-01 DXNew= 3.6901D+00 2.7711D+00 Trust test= 7.60D-01 RLast= 9.24D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00976 0.01219 0.01433 0.01616 Eigenvalues --- 0.01785 0.01954 0.02783 0.03836 0.06150 Eigenvalues --- 0.06270 0.07212 0.09223 0.10469 0.12025 Eigenvalues --- 0.15699 0.15917 0.15977 0.15995 0.18542 Eigenvalues --- 0.20604 0.21503 0.22074 0.22812 0.30214 Eigenvalues --- 0.33407 0.36638 0.37119 0.37192 0.37230 Eigenvalues --- 0.37235 0.37521 0.37748 0.39982 0.51557 Eigenvalues --- 0.54943 RFO step: Lambda=-1.66329410D-02 EMin= 3.78894710D-03 Quartic linear search produced a step of -0.03929. Iteration 1 RMS(Cart)= 0.07232140 RMS(Int)= 0.00231020 Iteration 2 RMS(Cart)= 0.00251948 RMS(Int)= 0.00058188 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00058187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05481 0.00013 0.00035 -0.00140 -0.00105 2.05376 R2 2.52784 0.01017 0.00094 0.00733 0.00799 2.53583 R3 2.76631 0.00342 -0.00077 0.01128 0.01040 2.77671 R4 2.06934 -0.00247 -0.00020 -0.00544 -0.00564 2.06369 R5 2.83505 0.00048 -0.00218 0.01205 0.00970 2.84475 R6 2.05439 -0.00092 0.00031 -0.00465 -0.00434 2.05005 R7 2.54048 0.00284 -0.00004 0.00821 0.00833 2.54881 R8 2.04957 0.00084 -0.00035 0.00430 0.00394 2.05352 R9 2.82597 0.00621 -0.00194 0.03872 0.03703 2.86300 R10 2.10727 0.00181 0.00170 -0.00193 -0.00024 2.10703 R11 2.06327 0.00811 0.00014 0.01734 0.01748 2.08074 R12 2.83528 0.04107 0.00838 0.16375 0.17225 3.00753 R13 2.08353 0.00870 -0.00161 0.03829 0.03668 2.12021 R14 2.04423 0.01422 -0.00039 0.07613 0.07574 2.11997 A1 2.13018 -0.00162 -0.00010 -0.00516 -0.00523 2.12495 A2 2.04819 -0.00266 -0.00015 -0.01253 -0.01265 2.03554 A3 2.08977 0.00448 0.00039 0.02358 0.02337 2.11314 A4 2.11157 0.00251 -0.00013 0.00962 0.00993 2.12150 A5 2.16203 -0.00267 0.00040 -0.00661 -0.00704 2.15500 A6 2.00934 0.00016 -0.00026 -0.00311 -0.00297 2.00638 A7 2.05963 -0.00310 0.00016 -0.01763 -0.01733 2.04230 A8 2.07244 0.00493 0.00057 0.02528 0.02578 2.09822 A9 2.14617 -0.00184 -0.00056 -0.00880 -0.00933 2.13684 A10 2.13204 0.00110 0.00072 0.00182 0.00192 2.13397 A11 2.11137 -0.00084 -0.00122 0.01165 0.01005 2.12141 A12 2.03741 -0.00018 0.00004 -0.00905 -0.00965 2.02777 A13 1.86917 -0.00166 -0.00020 -0.01342 -0.01412 1.85505 A14 1.97557 -0.00513 0.00385 -0.07929 -0.07477 1.90081 A15 1.98013 -0.00073 -0.00167 0.00803 0.00629 1.98642 A16 1.87535 -0.00197 -0.00667 0.02090 0.01173 1.88707 A17 1.84891 0.00328 -0.00590 0.06337 0.05746 1.90637 A18 1.90697 0.00642 0.00759 0.01076 0.01763 1.92460 A19 2.01525 -0.00437 -0.00103 -0.02870 -0.02993 1.98532 A20 1.88287 -0.00313 0.00449 -0.06498 -0.06061 1.82226 A21 1.90552 0.00100 0.00089 0.00960 0.01072 1.91624 A22 1.92301 0.00386 -0.00350 0.04405 0.04037 1.96338 A23 1.92060 -0.00412 -0.00055 -0.03179 -0.03331 1.88729 A24 3.89812 -0.00750 0.00346 -0.09368 -0.09054 3.80758 A25 4.26441 -0.00351 -0.00175 -0.02536 -0.02721 4.23720 D1 -0.12905 0.00076 0.00023 0.00071 0.00103 -0.12802 D2 3.03719 0.00066 -0.00057 0.00547 0.00486 3.04205 D3 2.82204 0.00173 0.00116 0.03637 0.03836 2.86040 D4 -0.29490 0.00163 0.00037 0.04113 0.04219 -0.25271 D5 -0.01432 0.00210 -0.00282 0.06954 0.06654 0.05222 D6 3.02385 0.00181 -0.00014 0.05698 0.05707 3.08091 D7 -2.97421 0.00111 -0.00371 0.03497 0.03049 -2.94372 D8 0.06395 0.00081 -0.00103 0.02241 0.02102 0.08497 D9 -1.95024 -0.00494 0.00585 -0.12173 -0.11494 -2.06518 D10 2.26937 0.00154 0.01215 -0.09282 -0.08065 2.18872 D11 0.08344 -0.00239 -0.00205 -0.04812 -0.04966 0.03378 D12 1.21469 -0.00507 0.00510 -0.11739 -0.11151 1.10318 D13 -0.84888 0.00141 0.01140 -0.08849 -0.07723 -0.92610 D14 -3.03481 -0.00252 -0.00280 -0.04379 -0.04623 -3.08104 D15 -2.69486 -0.00180 0.00821 -0.13521 -0.12795 -2.82281 D16 0.37056 -0.00053 0.00397 -0.06444 -0.06136 0.30921 D17 0.33787 -0.00216 0.01104 -0.14885 -0.13829 0.19959 D18 -2.87989 -0.00089 0.00681 -0.07808 -0.07169 -2.95158 D19 -0.56413 0.00282 -0.00527 0.07301 0.06736 -0.49677 D20 1.45465 0.00633 -0.00352 0.09837 0.09456 1.54922 D21 -2.74166 0.00012 -0.00064 0.02774 0.02738 -2.71428 D22 2.50527 0.00408 -0.00921 0.14049 0.13053 2.63580 D23 -1.75913 0.00760 -0.00746 0.16585 0.15773 -1.60140 D24 0.32774 0.00139 -0.00458 0.09522 0.09055 0.41829 D25 0.32038 -0.00024 0.00435 -0.01057 -0.00633 0.31405 D26 2.48882 0.00094 0.00217 0.01671 0.01796 2.50678 D27 2.36592 -0.00058 0.00024 0.01767 0.01795 2.38387 D28 -1.74883 0.00060 -0.00194 0.04495 0.04225 -1.70658 D29 -1.90185 0.00195 -0.00802 0.08034 0.07396 -1.82790 D30 0.26658 0.00313 -0.01020 0.10762 0.09825 0.36483 Item Value Threshold Converged? Maximum Force 0.041072 0.000450 NO RMS Force 0.006293 0.000300 NO Maximum Displacement 0.228928 0.001800 NO RMS Displacement 0.072120 0.001200 NO Predicted change in Energy=-1.053401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756949 4.364956 -2.643605 2 1 0 -3.632745 3.397664 -3.123246 3 6 0 -2.942141 4.774920 -1.659367 4 1 0 -2.196658 4.108779 -1.219932 5 6 0 -4.968940 5.120505 -2.988964 6 1 0 -5.675750 4.639708 -3.656891 7 6 0 -5.230996 6.297015 -2.383703 8 1 0 -6.223104 6.740392 -2.382283 9 6 0 -2.999427 6.151792 -1.053473 10 1 0 -2.010102 6.624210 -1.256604 11 1 0 -3.116200 6.057052 0.037292 12 6 0 -4.152062 7.070533 -1.653697 13 1 0 -3.693920 7.723175 -2.442986 14 1 0 -4.618718 7.734541 -0.879200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086801 0.000000 3 C 1.341904 2.125256 0.000000 4 H 2.127671 2.488099 1.092059 0.000000 5 C 1.469371 2.184406 2.448504 3.440729 0.000000 6 H 2.187243 2.449759 3.388363 4.280740 1.084837 7 C 2.444016 3.392280 2.842585 3.917901 1.348773 8 H 3.434079 4.293345 3.892352 4.948607 2.136590 9 C 2.509012 3.502895 1.505378 2.201375 2.947653 10 H 3.174819 4.065455 2.109690 2.522607 3.743918 11 H 3.234340 4.162711 2.133732 2.494382 3.669876 12 C 2.907951 3.989892 2.594953 3.575437 2.500567 13 H 3.364796 4.379103 3.141885 4.098966 2.949179 14 H 3.899983 4.981605 3.489832 4.373628 3.377416 6 7 8 9 10 6 H 0.000000 7 C 2.136698 0.000000 8 H 2.517358 1.086675 0.000000 9 C 4.028261 2.602018 3.536138 0.000000 10 H 4.810052 3.428055 4.362343 1.114992 0.000000 11 H 4.712446 3.223532 3.996767 1.101082 1.794239 12 C 3.499046 1.515037 2.220145 1.591515 2.223709 13 H 3.861215 2.097629 2.714096 2.209595 2.334624 14 H 4.290789 2.169077 2.412809 2.271028 2.860095 11 12 13 14 11 H 0.000000 12 C 2.227016 0.000000 13 H 3.043272 1.121968 0.000000 14 H 2.431355 1.121837 1.816812 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 -1.093579 -0.970501 -0.106345 2 1 0 -1.938342 -1.650273 -0.179982 3 6 0 0.158625 -1.417358 0.075349 4 1 0 0.366196 -2.470900 0.274237 5 6 0 -1.406820 0.462724 -0.023900 6 1 0 -2.455984 0.736777 0.008059 7 6 0 -0.418110 1.365352 0.140123 8 1 0 -0.607683 2.376072 0.491364 9 6 0 1.369739 -0.523434 0.058993 10 1 0 2.005986 -0.874349 -0.786735 11 1 0 1.932733 -0.668214 0.994117 12 6 0 1.028375 1.017439 -0.146193 13 1 0 1.162855 1.256237 -1.234174 14 1 0 1.704863 1.689322 0.444954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9918363 4.9222906 2.5915296 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 132.2368973387 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.002574 0.002122 -0.029286 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.389507064395E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0020 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 -0.006371923 0.001082729 0.000692712 2 1 -0.000086338 -0.000291013 -0.000830842 3 6 -0.000466103 0.003179162 0.001105018 4 1 0.001787972 0.002868960 -0.003265918 5 6 0.003471087 0.004882647 0.007579051 6 1 -0.000918721 -0.001072137 0.000861768 7 6 0.008492990 -0.003916322 0.003828512 8 1 0.002459608 0.003008887 -0.004393973 9 6 -0.017596039 0.008236539 -0.013284341 10 1 -0.005019420 0.002404577 0.002703782 11 1 -0.000853813 0.002482517 0.001347428 12 6 0.006924199 -0.014569411 0.001187197 13 1 -0.000694256 -0.000363931 0.007423487 14 1 0.008870758 -0.007933205 -0.004953882 ------------------------------------------------------------------- Cartesian Forces: Max 0.017596039 RMS 0.005760537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029388307 RMS 0.004756455 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.92D-03 DEPred=-1.05D-02 R= 4.67D-01 Trust test= 4.67D-01 RLast= 4.98D-01 DXMaxT set to 2.77D+00 ITU= 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00964 0.01145 0.01464 0.01635 Eigenvalues --- 0.01817 0.01950 0.02768 0.04013 0.05910 Eigenvalues --- 0.06416 0.07102 0.09438 0.10748 0.11998 Eigenvalues --- 0.15801 0.15910 0.15972 0.16034 0.18979 Eigenvalues --- 0.20951 0.21639 0.22110 0.28770 0.33423 Eigenvalues --- 0.35305 0.36768 0.37188 0.37199 0.37228 Eigenvalues --- 0.37233 0.37485 0.39506 0.40544 0.51376 Eigenvalues --- 0.56486 RFO step: Lambda=-4.66267276D-03 EMin= 3.79510313D-03 Quartic linear search produced a step of -0.28794. Iteration 1 RMS(Cart)= 0.05360370 RMS(Int)= 0.00187137 Iteration 2 RMS(Cart)= 0.00224409 RMS(Int)= 0.00045734 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00045733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05376 0.00062 0.00030 0.00151 0.00182 2.05557 R2 2.53583 -0.00131 -0.00230 0.00637 0.00420 2.54003 R3 2.77671 -0.00735 -0.00299 -0.00914 -0.01187 2.76484 R4 2.06369 -0.00184 0.00163 -0.00465 -0.00302 2.06067 R5 2.84475 -0.00397 -0.00279 -0.01136 -0.01426 2.83049 R6 2.05005 0.00054 0.00125 0.00044 0.00169 2.05174 R7 2.54881 -0.00898 -0.00240 -0.00974 -0.01201 2.53680 R8 2.05352 -0.00102 -0.00114 -0.00072 -0.00186 2.05166 R9 2.86300 -0.01026 -0.01066 -0.01232 -0.02310 2.83990 R10 2.10703 -0.00393 0.00007 -0.00525 -0.00518 2.10185 R11 2.08074 0.00121 -0.00503 0.01284 0.00781 2.08855 R12 3.00753 -0.02939 -0.04960 -0.02468 -0.07452 2.93300 R13 2.12021 -0.00572 -0.01056 -0.00101 -0.01157 2.10864 R14 2.11997 -0.01181 -0.02181 -0.01145 -0.03326 2.08670 A1 2.12495 0.00221 0.00151 0.00687 0.00766 2.13261 A2 2.03554 0.00157 0.00364 0.00112 0.00401 2.03955 A3 2.11314 -0.00357 -0.00673 0.00460 -0.00376 2.10937 A4 2.12150 0.00129 -0.00286 0.00844 0.00601 2.12751 A5 2.15500 -0.00139 0.00203 -0.00401 -0.00298 2.15202 A6 2.00638 0.00011 0.00085 -0.00405 -0.00276 2.00362 A7 2.04230 0.00045 0.00499 -0.00443 0.00024 2.04255 A8 2.09822 -0.00094 -0.00742 0.01138 0.00287 2.10110 A9 2.13684 0.00058 0.00269 -0.00090 0.00147 2.13831 A10 2.13397 -0.00011 -0.00055 0.00212 0.00209 2.13606 A11 2.12141 0.00191 -0.00289 0.00586 0.00243 2.12384 A12 2.02777 -0.00180 0.00278 -0.00782 -0.00451 2.02326 A13 1.85505 0.00260 0.00407 0.00965 0.01437 1.86941 A14 1.90081 0.00157 0.02153 0.00359 0.02565 1.92646 A15 1.98642 0.00230 -0.00181 0.00729 0.00402 1.99044 A16 1.88707 -0.00053 -0.00338 -0.02428 -0.02751 1.85956 A17 1.90637 -0.00449 -0.01655 0.00575 -0.01058 1.89580 A18 1.92460 -0.00146 -0.00508 -0.00340 -0.00783 1.91677 A19 1.98532 0.00258 0.00862 0.00897 0.01670 2.00202 A20 1.82226 0.00326 0.01745 0.00930 0.02721 1.84947 A21 1.91624 0.00215 -0.00309 0.00521 0.00243 1.91867 A22 1.96338 -0.00442 -0.01162 -0.01332 -0.02444 1.93894 A23 1.88729 -0.00077 0.00959 -0.03206 -0.02239 1.86490 A24 3.80758 0.00584 0.02607 0.01827 0.04391 3.85149 A25 4.23720 -0.00035 0.00783 -0.03645 -0.02836 4.20884 D1 -0.12802 0.00102 -0.00030 0.01699 0.01647 -0.11155 D2 3.04205 0.00059 -0.00140 -0.00014 -0.00188 3.04017 D3 2.86040 0.00283 -0.01105 0.11733 0.10596 2.96635 D4 -0.25271 0.00241 -0.01215 0.10020 0.08760 -0.16511 D5 0.05222 0.00066 -0.01916 0.06428 0.04501 0.09723 D6 3.08091 0.00157 -0.01643 0.12278 0.10590 -3.09637 D7 -2.94372 -0.00115 -0.00878 -0.03160 -0.04023 -2.98395 D8 0.08497 -0.00024 -0.00605 0.02690 0.02066 0.10563 D9 -2.06518 0.00044 0.03310 -0.14807 -0.11508 -2.18026 D10 2.18872 -0.00109 0.02322 -0.12659 -0.10350 2.08521 D11 0.03378 -0.00200 0.01430 -0.13000 -0.11598 -0.08220 D12 1.10318 0.00002 0.03211 -0.16436 -0.13237 0.97081 D13 -0.92610 -0.00151 0.02224 -0.14287 -0.12080 -1.04690 D14 -3.08104 -0.00242 0.01331 -0.14628 -0.13327 3.06887 D15 -2.82281 -0.00270 0.03684 -0.13111 -0.09383 -2.91663 D16 0.30921 -0.00240 0.01767 -0.10962 -0.09171 0.21750 D17 0.19959 -0.00175 0.03982 -0.06952 -0.02957 0.17002 D18 -2.95158 -0.00145 0.02064 -0.04803 -0.02746 -2.97904 D19 -0.49677 0.00081 -0.01940 0.06693 0.04800 -0.44877 D20 1.54922 0.00116 -0.02723 0.10338 0.07636 1.62557 D21 -2.71428 0.00297 -0.00788 0.07352 0.06585 -2.64844 D22 2.63580 0.00110 -0.03759 0.08722 0.05002 2.68582 D23 -1.60140 0.00146 -0.04542 0.12367 0.07837 -1.52303 D24 0.41829 0.00326 -0.02607 0.09382 0.06787 0.48615 D25 0.31405 0.00035 0.00182 0.04841 0.05043 0.36448 D26 2.50678 0.00171 -0.00517 0.05177 0.04682 2.55361 D27 2.38387 0.00200 -0.00517 0.06926 0.06382 2.44769 D28 -1.70658 0.00337 -0.01216 0.07262 0.06021 -1.64638 D29 -1.82790 -0.00226 -0.02130 0.04104 0.01978 -1.80812 D30 0.36483 -0.00090 -0.02829 0.04440 0.01617 0.38101 Item Value Threshold Converged? Maximum Force 0.029388 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.167252 0.001800 NO RMS Displacement 0.053746 0.001200 NO Predicted change in Energy=-4.268414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783310 4.346337 -2.620295 2 1 0 -3.641093 3.396567 -3.131116 3 6 0 -2.931096 4.787948 -1.679344 4 1 0 -2.112086 4.170897 -1.308438 5 6 0 -4.996164 5.096979 -2.946101 6 1 0 -5.714012 4.614091 -3.602097 7 6 0 -5.217373 6.301555 -2.396423 8 1 0 -6.182836 6.795541 -2.447259 9 6 0 -3.030721 6.143820 -1.050710 10 1 0 -2.047217 6.643450 -1.192812 11 1 0 -3.182400 6.052029 0.040193 12 6 0 -4.137077 7.044524 -1.661985 13 1 0 -3.656661 7.712198 -2.415987 14 1 0 -4.585665 7.699307 -0.894284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087763 0.000000 3 C 1.344127 2.132529 0.000000 4 H 2.131840 2.501921 1.090459 0.000000 5 C 1.463088 2.182166 2.442268 3.443468 0.000000 6 H 2.182484 2.449731 3.387008 4.293154 1.085734 7 C 2.435063 3.385762 2.834126 3.919977 1.342417 8 H 3.433113 4.298970 3.897940 4.975608 2.131231 9 C 2.502186 3.499721 1.497831 2.191516 2.924269 10 H 3.213792 4.103622 2.112071 2.476105 3.763228 11 H 3.216935 4.161620 2.148921 2.550104 3.622127 12 C 2.885087 3.963829 2.558677 3.533174 2.485944 13 H 3.374433 4.374508 3.101665 4.019103 2.985742 14 H 3.855554 4.940568 3.439467 4.328948 3.339248 6 7 8 9 10 6 H 0.000000 7 C 2.132565 0.000000 8 H 2.512403 1.085691 0.000000 9 C 4.006207 2.572405 3.508691 0.000000 10 H 4.834081 3.408146 4.324362 1.112251 0.000000 11 H 4.662939 3.184411 3.967725 1.105215 1.777279 12 C 3.486799 1.502811 2.205397 1.552079 2.179105 13 H 3.903564 2.103833 2.687525 2.171541 2.286633 14 H 4.257226 2.146902 2.404055 2.204962 2.765442 11 12 13 14 11 H 0.000000 12 C 2.189490 0.000000 13 H 3.002316 1.115843 0.000000 14 H 2.357101 1.104235 1.782918 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 -1.096392 -0.968139 -0.086454 2 1 0 -1.938845 -1.645335 -0.208541 3 6 0 0.165592 -1.411671 0.045277 4 1 0 0.396412 -2.473311 0.138791 5 6 0 -1.403945 0.459120 0.008254 6 1 0 -2.453048 0.736479 0.043929 7 6 0 -0.415165 1.361608 0.107811 8 1 0 -0.597390 2.395919 0.382983 9 6 0 1.356096 -0.503741 0.088397 10 1 0 2.053886 -0.840990 -0.709385 11 1 0 1.894097 -0.619815 1.046824 12 6 0 1.019017 0.992722 -0.148093 13 1 0 1.206991 1.219665 -1.224322 14 1 0 1.686684 1.647990 0.438575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0812498 4.9690392 2.6201114 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 132.7353078567 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001399 0.001849 -0.000543 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.340589615308E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0017 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 0.001386578 0.000422610 0.000959556 2 1 -0.000438143 -0.000455125 0.001015765 3 6 -0.000753699 -0.003088598 -0.001355593 4 1 0.000608156 0.001134979 -0.002216120 5 6 0.001061890 0.000432866 0.000639115 6 1 -0.001422732 -0.001233905 0.001317059 7 6 0.000916370 -0.001580524 0.002877364 8 1 0.000987316 0.002447934 -0.003679383 9 6 -0.004781615 0.004126261 -0.003858700 10 1 -0.000937956 0.001487650 0.002092954 11 1 -0.000365603 -0.001199088 0.000835606 12 6 0.002401495 -0.003447302 -0.002076082 13 1 -0.000750880 0.001412966 0.001944649 14 1 0.002088823 -0.000460725 0.001503809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781615 RMS 0.001962484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765311 RMS 0.001261572 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.89D-03 DEPred=-4.27D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 4.6604D+00 1.3220D+00 Trust test= 1.15D+00 RLast= 4.41D-01 DXMaxT set to 2.77D+00 ITU= 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00976 0.01004 0.01449 0.01601 Eigenvalues --- 0.01812 0.01915 0.02753 0.03954 0.05809 Eigenvalues --- 0.06471 0.06708 0.09411 0.10825 0.12124 Eigenvalues --- 0.15954 0.15961 0.15995 0.16040 0.19273 Eigenvalues --- 0.20940 0.21738 0.22047 0.27771 0.33333 Eigenvalues --- 0.34888 0.36616 0.37128 0.37200 0.37226 Eigenvalues --- 0.37256 0.37409 0.39028 0.40372 0.51890 Eigenvalues --- 0.56384 RFO step: Lambda=-2.30924277D-03 EMin= 3.93807509D-03 Quartic linear search produced a step of 0.51806. Iteration 1 RMS(Cart)= 0.07332574 RMS(Int)= 0.00298136 Iteration 2 RMS(Cart)= 0.00358967 RMS(Int)= 0.00098938 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00098938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00014 0.00094 -0.00191 -0.00097 2.05460 R2 2.54003 -0.00272 0.00218 -0.00849 -0.00638 2.53365 R3 2.76484 -0.00037 -0.00615 0.00657 0.00064 2.76548 R4 2.06067 -0.00094 -0.00157 -0.00345 -0.00502 2.05565 R5 2.83049 0.00211 -0.00739 0.02415 0.01650 2.84699 R6 2.05174 0.00069 0.00088 0.00110 0.00198 2.05372 R7 2.53680 0.00022 -0.00622 0.00539 -0.00061 2.53619 R8 2.05166 0.00041 -0.00096 0.00285 0.00189 2.05355 R9 2.83990 -0.00101 -0.01197 0.01029 -0.00171 2.83819 R10 2.10185 -0.00043 -0.00268 -0.00194 -0.00462 2.09723 R11 2.08855 0.00097 0.00405 0.00456 0.00860 2.09716 R12 2.93300 -0.00577 -0.03861 0.00021 -0.03845 2.89455 R13 2.10864 -0.00079 -0.00600 0.00601 0.00001 2.10865 R14 2.08670 -0.00008 -0.01723 0.01487 -0.00237 2.08434 A1 2.13261 0.00017 0.00397 -0.00364 0.00089 2.13350 A2 2.03955 0.00070 0.00208 0.00177 0.00435 2.04390 A3 2.10937 -0.00087 -0.00195 0.00094 -0.00410 2.10527 A4 2.12751 -0.00026 0.00311 -0.00141 0.00301 2.13052 A5 2.15202 -0.00022 -0.00154 -0.00590 -0.01050 2.14152 A6 2.00362 0.00048 -0.00143 0.00699 0.00692 2.01053 A7 2.04255 0.00003 0.00012 -0.00419 -0.00351 2.03903 A8 2.10110 -0.00001 0.00149 0.00827 0.00729 2.10839 A9 2.13831 -0.00003 0.00076 -0.00402 -0.00272 2.13559 A10 2.13606 -0.00004 0.00109 -0.00203 0.00003 2.13609 A11 2.12384 0.00079 0.00126 0.00776 0.00682 2.13066 A12 2.02326 -0.00075 -0.00233 -0.00559 -0.00694 2.01632 A13 1.86941 0.00139 0.00744 0.02083 0.02924 1.89866 A14 1.92646 -0.00134 0.01329 -0.03824 -0.02398 1.90247 A15 1.99044 0.00139 0.00208 0.00821 0.00680 1.99724 A16 1.85956 -0.00034 -0.01425 0.00563 -0.00895 1.85061 A17 1.89580 -0.00187 -0.00548 0.00197 -0.00319 1.89261 A18 1.91677 0.00066 -0.00406 0.00273 -0.00027 1.91650 A19 2.00202 -0.00074 0.00865 -0.00999 -0.00344 1.99858 A20 1.84947 0.00166 0.01410 0.00430 0.01933 1.86880 A21 1.91867 0.00132 0.00126 0.00932 0.01119 1.92986 A22 1.93894 -0.00111 -0.01266 -0.01188 -0.02383 1.91511 A23 1.86490 -0.00074 -0.01160 -0.00666 -0.01877 1.84613 A24 3.85149 0.00091 0.02275 -0.00569 0.01589 3.86738 A25 4.20884 -0.00032 -0.01469 -0.01707 -0.03152 4.17732 D1 -0.11155 0.00110 0.00853 0.04393 0.05190 -0.05965 D2 3.04017 0.00123 -0.00097 0.08294 0.08101 3.12119 D3 2.96635 0.00103 0.05489 0.02600 0.08036 3.04671 D4 -0.16511 0.00115 0.04538 0.06501 0.10947 -0.05563 D5 0.09723 0.00029 0.02332 0.00440 0.02713 0.12436 D6 -3.09637 0.00000 0.05486 0.00560 0.05943 -3.03694 D7 -2.98395 0.00037 -0.02084 0.02159 0.00019 -2.98376 D8 0.10563 0.00008 0.01071 0.02279 0.03249 0.13813 D9 -2.18026 -0.00076 -0.05962 -0.11375 -0.17328 -2.35354 D10 2.08521 -0.00044 -0.05362 -0.11222 -0.16608 1.91914 D11 -0.08220 -0.00129 -0.06008 -0.09174 -0.15197 -0.23416 D12 0.97081 -0.00064 -0.06858 -0.07723 -0.14600 0.82480 D13 -1.04690 -0.00032 -0.06258 -0.07570 -0.13880 -1.18570 D14 3.06887 -0.00117 -0.06904 -0.05522 -0.12469 2.94418 D15 -2.91663 -0.00136 -0.04861 -0.09679 -0.14530 -3.06194 D16 0.21750 -0.00119 -0.04751 -0.07308 -0.12087 0.09663 D17 0.17002 -0.00167 -0.01532 -0.09550 -0.11118 0.05884 D18 -2.97904 -0.00150 -0.01422 -0.07179 -0.08674 -3.06578 D19 -0.44877 0.00110 0.02487 0.04297 0.06820 -0.38057 D20 1.62557 0.00142 0.03956 0.06004 0.09973 1.72530 D21 -2.64844 0.00208 0.03411 0.05908 0.09375 -2.55468 D22 2.68582 0.00126 0.02591 0.06525 0.09109 2.77691 D23 -1.52303 0.00158 0.04060 0.08232 0.12261 -1.40041 D24 0.48615 0.00224 0.03516 0.08136 0.11664 0.60279 D25 0.36448 0.00009 0.02613 0.03713 0.06319 0.42767 D26 2.55361 0.00036 0.02426 0.03185 0.05597 2.60958 D27 2.44769 0.00142 0.03306 0.07013 0.10268 2.55037 D28 -1.64638 0.00168 0.03119 0.06485 0.09547 -1.55091 D29 -1.80812 0.00031 0.01025 0.07949 0.09006 -1.71806 D30 0.38101 0.00058 0.00838 0.07421 0.08284 0.46384 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.228702 0.001800 NO RMS Displacement 0.073335 0.001200 NO Predicted change in Energy=-2.178244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792746 4.328216 -2.605884 2 1 0 -3.663814 3.370851 -3.104822 3 6 0 -2.897279 4.803973 -1.728728 4 1 0 -2.021744 4.231964 -1.429461 5 6 0 -5.018914 5.072101 -2.897031 6 1 0 -5.769603 4.564744 -3.497156 7 6 0 -5.200499 6.312427 -2.417618 8 1 0 -6.128828 6.860015 -2.556369 9 6 0 -3.052699 6.140408 -1.050849 10 1 0 -2.079995 6.673664 -1.084885 11 1 0 -3.275046 5.976715 0.024023 12 6 0 -4.122752 7.044464 -1.670419 13 1 0 -3.632353 7.735609 -2.396330 14 1 0 -4.561439 7.690091 -0.891130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087249 0.000000 3 C 1.340749 2.129565 0.000000 4 H 2.128305 2.498948 1.087803 0.000000 5 C 1.463428 2.184885 2.436834 3.441311 0.000000 6 H 2.181347 2.452275 3.381539 4.293314 1.086781 7 C 2.440144 3.389176 2.838102 3.925463 1.342094 8 H 3.445248 4.307128 3.918572 5.004469 2.131805 9 C 2.499969 3.501815 1.506564 2.201902 2.900978 10 H 3.278426 4.182965 2.139680 2.466581 3.806064 11 H 3.146740 4.090396 2.142468 2.593750 3.520222 12 C 2.891713 3.970336 2.554405 3.518871 2.489559 13 H 3.417597 4.421997 3.095241 3.975477 3.044262 14 H 3.851426 4.935788 3.435212 4.324176 3.329684 6 7 8 9 10 6 H 0.000000 7 C 2.131590 0.000000 8 H 2.506469 1.086692 0.000000 9 C 3.981043 2.551606 3.499571 0.000000 10 H 4.886696 3.412362 4.311964 1.109807 0.000000 11 H 4.540394 3.127568 3.947494 1.109767 1.773009 12 C 3.492578 1.501907 2.200744 1.531731 2.157127 13 H 3.979201 2.117778 2.650409 2.165868 2.292908 14 H 4.244859 2.153259 2.432850 2.168716 2.688537 11 12 13 14 11 H 0.000000 12 C 2.174816 0.000000 13 H 3.013218 1.115849 0.000000 14 H 2.329800 1.102983 1.769435 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 -1.274066 -0.732491 -0.077128 2 1 0 -2.237250 -1.223647 -0.191809 3 6 0 -0.124724 -1.419345 -0.007463 4 1 0 -0.100891 -2.506887 -0.007398 5 6 0 -1.279454 0.725910 0.043947 6 1 0 -2.249934 1.207284 0.130783 7 6 0 -0.129676 1.417738 0.068442 8 1 0 -0.100007 2.491950 0.229959 9 6 0 1.217616 -0.748418 0.125630 10 1 0 1.927563 -1.226145 -0.581069 11 1 0 1.619416 -0.942425 1.141751 12 6 0 1.202514 0.758683 -0.147531 13 1 0 1.485588 0.933295 -1.212660 14 1 0 1.982261 1.254111 0.455061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0954408 4.9849258 2.6259569 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 132.8350426383 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994864 0.000948 0.004047 0.101139 Ang= 11.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317531477885E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.001038589 -0.000221846 0.000053894 2 1 -0.000239592 -0.000170707 0.000006258 3 6 0.000156601 0.002436293 0.003357463 4 1 0.000878461 0.001050604 -0.001062166 5 6 0.000099625 0.000503135 -0.000685106 6 1 -0.000701067 -0.000374093 0.000527166 7 6 0.000011464 -0.000490994 0.001450639 8 1 0.000391147 0.000635847 -0.001384519 9 6 0.004281594 -0.005162794 -0.000134173 10 1 0.000738579 -0.000408343 0.001340791 11 1 0.000006693 -0.001287411 0.000041006 12 6 -0.002343038 0.002206997 -0.005478807 13 1 -0.000939962 0.000271063 0.000489881 14 1 -0.001301914 0.001012249 0.001477673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478807 RMS 0.001715246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006518743 RMS 0.001055672 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.31D-03 DEPred=-2.18D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 4.6604D+00 1.7340D+00 Trust test= 1.06D+00 RLast= 5.78D-01 DXMaxT set to 2.77D+00 ITU= 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00820 0.00996 0.01446 0.01628 Eigenvalues --- 0.01744 0.01897 0.02846 0.04006 0.05623 Eigenvalues --- 0.06460 0.06877 0.09409 0.10857 0.12037 Eigenvalues --- 0.15961 0.15985 0.16011 0.16046 0.19580 Eigenvalues --- 0.20846 0.21962 0.22512 0.30006 0.33725 Eigenvalues --- 0.36078 0.36564 0.37113 0.37201 0.37230 Eigenvalues --- 0.37255 0.37440 0.39756 0.41014 0.52569 Eigenvalues --- 0.56556 RFO step: Lambda=-9.45850674D-04 EMin= 3.57818551D-03 Quartic linear search produced a step of 0.35668. Iteration 1 RMS(Cart)= 0.05568012 RMS(Int)= 0.00188851 Iteration 2 RMS(Cart)= 0.00213200 RMS(Int)= 0.00058751 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00058751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00012 -0.00035 0.00111 0.00076 2.05537 R2 2.53365 0.00164 -0.00228 0.00448 0.00210 2.53575 R3 2.76548 0.00040 0.00023 0.00104 0.00139 2.76687 R4 2.05565 -0.00014 -0.00179 0.00066 -0.00113 2.05452 R5 2.84699 -0.00352 0.00589 -0.02713 -0.02147 2.82552 R6 2.05372 0.00037 0.00071 0.00158 0.00229 2.05601 R7 2.53619 -0.00037 -0.00022 -0.00247 -0.00248 2.53371 R8 2.05355 0.00016 0.00067 0.00042 0.00109 2.05464 R9 2.83819 -0.00054 -0.00061 -0.00351 -0.00403 2.83416 R10 2.09723 0.00041 -0.00165 0.00082 -0.00083 2.09641 R11 2.09716 0.00023 0.00307 0.00179 0.00486 2.10202 R12 2.89455 0.00652 -0.01372 0.02423 0.01044 2.90499 R13 2.10865 -0.00056 0.00000 -0.00202 -0.00201 2.10663 R14 2.08434 0.00215 -0.00084 0.00712 0.00627 2.09061 A1 2.13350 -0.00021 0.00032 0.00121 0.00193 2.13543 A2 2.04390 -0.00055 0.00155 -0.00241 -0.00046 2.04344 A3 2.10527 0.00076 -0.00146 0.00236 -0.00106 2.10422 A4 2.13052 0.00033 0.00107 0.00365 0.00560 2.13612 A5 2.14152 0.00009 -0.00374 0.00219 -0.00353 2.13799 A6 2.01053 -0.00041 0.00247 -0.00502 -0.00167 2.00886 A7 2.03903 0.00020 -0.00125 0.00274 0.00200 2.04103 A8 2.10839 -0.00009 0.00260 -0.00305 -0.00173 2.10666 A9 2.13559 -0.00011 -0.00097 0.00034 -0.00011 2.13547 A10 2.13609 -0.00009 0.00001 0.00033 0.00088 2.13697 A11 2.13066 0.00009 0.00243 0.00035 0.00149 2.13215 A12 2.01632 -0.00001 -0.00248 -0.00080 -0.00274 2.01358 A13 1.89866 0.00012 0.01043 0.00371 0.01468 1.91334 A14 1.90247 -0.00102 -0.00855 -0.00725 -0.01539 1.88708 A15 1.99724 -0.00052 0.00242 -0.00718 -0.00707 1.99017 A16 1.85061 -0.00034 -0.00319 -0.00623 -0.00945 1.84117 A17 1.89261 0.00070 -0.00114 0.02543 0.02468 1.91729 A18 1.91650 0.00107 -0.00009 -0.00818 -0.00786 1.90865 A19 1.99858 -0.00032 -0.00123 -0.00277 -0.00529 1.99329 A20 1.86880 -0.00001 0.00690 0.00151 0.00900 1.87780 A21 1.92986 -0.00057 0.00399 -0.01578 -0.01151 1.91835 A22 1.91511 0.00063 -0.00850 0.00490 -0.00330 1.91181 A23 1.84613 -0.00009 -0.00669 -0.00376 -0.01072 1.83541 A24 3.86738 -0.00033 0.00567 -0.00126 0.00370 3.87108 A25 4.17732 -0.00026 -0.01124 -0.02006 -0.03115 4.14617 D1 -0.05965 0.00054 0.01851 0.02058 0.03897 -0.02069 D2 3.12119 0.00039 0.02890 -0.00585 0.02275 -3.13925 D3 3.04671 0.00068 0.02866 0.06078 0.08937 3.13609 D4 -0.05563 0.00053 0.03905 0.03436 0.07316 0.01752 D5 0.12436 0.00041 0.00968 0.04592 0.05546 0.17982 D6 -3.03694 0.00022 0.02120 0.04768 0.06858 -2.96836 D7 -2.98376 0.00026 0.00007 0.00765 0.00758 -2.97618 D8 0.13813 0.00008 0.01159 0.00941 0.02070 0.15883 D9 -2.35354 -0.00096 -0.06181 -0.08322 -0.14494 -2.49848 D10 1.91914 -0.00007 -0.05924 -0.07394 -0.13324 1.78590 D11 -0.23416 -0.00032 -0.05420 -0.05254 -0.10668 -0.34085 D12 0.82480 -0.00112 -0.05208 -0.10814 -0.16022 0.66459 D13 -1.18570 -0.00023 -0.04951 -0.09886 -0.14852 -1.33422 D14 2.94418 -0.00048 -0.04447 -0.07745 -0.12196 2.82222 D15 -3.06194 -0.00036 -0.05183 -0.03717 -0.08890 3.13235 D16 0.09663 -0.00013 -0.04311 -0.02794 -0.07104 0.02559 D17 0.05884 -0.00055 -0.03965 -0.03528 -0.07503 -0.01619 D18 -3.06578 -0.00032 -0.03094 -0.02606 -0.05717 -3.12295 D19 -0.38057 0.00039 0.02433 0.00694 0.03145 -0.34912 D20 1.72530 0.00066 0.03557 0.02700 0.06260 1.78790 D21 -2.55468 0.00025 0.03344 0.01532 0.04898 -2.50570 D22 2.77691 0.00060 0.03249 0.01557 0.04810 2.82501 D23 -1.40041 0.00087 0.04373 0.03563 0.07925 -1.32116 D24 0.60279 0.00046 0.04160 0.02395 0.06563 0.66842 D25 0.42767 0.00004 0.02254 0.03162 0.05401 0.48168 D26 2.60958 -0.00045 0.01996 0.01242 0.03221 2.64179 D27 2.55037 0.00036 0.03663 0.05036 0.08680 2.63717 D28 -1.55091 -0.00013 0.03405 0.03116 0.06501 -1.48590 D29 -1.71806 0.00092 0.03212 0.05269 0.08493 -1.63313 D30 0.46384 0.00043 0.02955 0.03349 0.06314 0.52698 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.189484 0.001800 NO RMS Displacement 0.055755 0.001200 NO Predicted change in Energy=-6.850783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802541 4.320956 -2.585897 2 1 0 -3.670533 3.369869 -3.096773 3 6 0 -2.878739 4.822221 -1.751679 4 1 0 -1.953932 4.297925 -1.523942 5 6 0 -5.037585 5.058453 -2.858918 6 1 0 -5.812756 4.533725 -3.413444 7 6 0 -5.190875 6.319566 -2.430206 8 1 0 -6.092104 6.896030 -2.624194 9 6 0 -3.058079 6.127857 -1.045435 10 1 0 -2.084097 6.655458 -0.984614 11 1 0 -3.346850 5.914881 0.007443 12 6 0 -4.110497 7.046886 -1.686491 13 1 0 -3.620746 7.746635 -2.402895 14 1 0 -4.558378 7.694781 -0.909612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087653 0.000000 3 C 1.341863 2.132028 0.000000 4 H 2.132049 2.506353 1.087206 0.000000 5 C 1.464164 2.185572 2.437704 3.445211 0.000000 6 H 2.184278 2.458447 3.384250 4.303062 1.087992 7 C 2.438474 3.384741 2.836973 3.922518 1.340783 8 H 3.445949 4.303620 3.922713 5.008509 2.131618 9 C 2.488401 3.491359 1.495202 2.190150 2.889774 10 H 3.311654 4.215814 2.140234 2.421936 3.845326 11 H 3.077931 4.027159 2.123097 2.626766 3.436289 12 C 2.886946 3.962691 2.543740 3.497710 2.487558 13 H 3.435377 4.431707 3.086560 3.929939 3.072737 14 H 3.842384 4.927150 3.432472 4.324253 3.313557 6 7 8 9 10 6 H 0.000000 7 C 2.131366 0.000000 8 H 2.506279 1.087269 0.000000 9 C 3.966985 2.550130 3.505407 0.000000 10 H 4.929895 3.443055 4.337075 1.109370 0.000000 11 H 4.437426 3.083234 3.927415 1.112339 1.768382 12 C 3.492281 1.499774 2.197455 1.537254 2.179942 13 H 4.018570 2.121928 2.622997 2.186260 2.358702 14 H 4.223140 2.145571 2.435182 2.173614 2.684750 11 12 13 14 11 H 0.000000 12 C 2.175776 0.000000 13 H 3.039748 1.114783 0.000000 14 H 2.340264 1.106303 1.764011 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 -1.243414 -0.779348 -0.068476 2 1 0 -2.187068 -1.302162 -0.206934 3 6 0 -0.064960 -1.420418 -0.038964 4 1 0 0.012858 -2.500762 -0.132873 5 6 0 -1.302229 0.677199 0.068595 6 1 0 -2.287409 1.120981 0.195900 7 6 0 -0.181624 1.412948 0.043753 8 1 0 -0.193131 2.496360 0.134528 9 6 0 1.233909 -0.705367 0.154089 10 1 0 2.019213 -1.185505 -0.465159 11 1 0 1.556135 -0.851928 1.208597 12 6 0 1.172217 0.799140 -0.155436 13 1 0 1.473748 0.984120 -1.212602 14 1 0 1.922257 1.333974 0.457181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0896034 5.0102583 2.6362105 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 132.9039051504 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.001038 0.002871 -0.018458 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311855364666E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000240904 0.000146552 -0.000883738 2 1 -0.000398661 -0.000052873 0.000530254 3 6 0.001106282 -0.003088506 -0.001746743 4 1 0.000170797 -0.000808326 -0.000297124 5 6 -0.000577143 -0.002029148 -0.000469282 6 1 0.000273525 0.000167190 -0.000037908 7 6 -0.000559643 0.000563774 0.000077622 8 1 -0.000243175 -0.000210728 0.000019492 9 6 0.000639674 0.002067242 0.002862613 10 1 -0.000769639 0.000792817 -0.000149440 11 1 -0.000126582 -0.000214738 0.000271155 12 6 0.000029741 0.003478276 -0.001982131 13 1 0.000476700 -0.001129046 0.000645487 14 1 -0.000262781 0.000317512 0.001159741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478276 RMS 0.001145611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004610718 RMS 0.000756835 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.68D-04 DEPred=-6.85D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 4.6604D+00 1.3705D+00 Trust test= 8.29D-01 RLast= 4.57D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 0 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00871 0.01017 0.01455 0.01638 Eigenvalues --- 0.01756 0.01894 0.02934 0.04102 0.05491 Eigenvalues --- 0.06577 0.07121 0.09403 0.10850 0.11920 Eigenvalues --- 0.15962 0.15996 0.16018 0.16052 0.19684 Eigenvalues --- 0.20714 0.21978 0.24408 0.30949 0.33812 Eigenvalues --- 0.35318 0.36615 0.37120 0.37203 0.37229 Eigenvalues --- 0.37275 0.37990 0.39382 0.40448 0.52604 Eigenvalues --- 0.56672 RFO step: Lambda=-2.26057142D-04 EMin= 3.47036575D-03 Quartic linear search produced a step of -0.08940. Iteration 1 RMS(Cart)= 0.01344564 RMS(Int)= 0.00013162 Iteration 2 RMS(Cart)= 0.00013949 RMS(Int)= 0.00002893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00025 -0.00007 -0.00081 -0.00088 2.05449 R2 2.53575 0.00043 -0.00019 0.00131 0.00112 2.53687 R3 2.76687 0.00012 -0.00012 -0.00030 -0.00041 2.76646 R4 2.05452 0.00047 0.00010 0.00001 0.00011 2.05463 R5 2.82552 0.00461 0.00192 0.01493 0.01683 2.84236 R6 2.05601 -0.00026 -0.00020 -0.00057 -0.00077 2.05524 R7 2.53371 0.00183 0.00022 0.00298 0.00321 2.53692 R8 2.05464 0.00009 -0.00010 0.00029 0.00019 2.05483 R9 2.83416 0.00155 0.00036 0.00350 0.00386 2.83802 R10 2.09641 -0.00031 0.00007 -0.00074 -0.00066 2.09574 R11 2.10202 0.00033 -0.00043 0.00045 0.00002 2.10204 R12 2.90499 0.00148 -0.00093 0.00909 0.00815 2.91314 R13 2.10663 -0.00091 0.00018 -0.00328 -0.00310 2.10353 R14 2.09061 0.00111 -0.00056 0.00563 0.00507 2.09568 A1 2.13543 -0.00007 -0.00017 0.00056 0.00040 2.13584 A2 2.04344 -0.00030 0.00004 -0.00199 -0.00193 2.04151 A3 2.10422 0.00038 0.00009 0.00142 0.00157 2.10579 A4 2.13612 -0.00051 -0.00050 -0.00029 -0.00079 2.13533 A5 2.13799 -0.00050 0.00032 -0.00728 -0.00697 2.13102 A6 2.00886 0.00100 0.00015 0.00743 0.00757 2.01643 A7 2.04103 -0.00014 -0.00018 -0.00061 -0.00085 2.04018 A8 2.10666 0.00022 0.00015 0.00176 0.00190 2.10856 A9 2.13547 -0.00008 0.00001 -0.00104 -0.00109 2.13438 A10 2.13697 -0.00049 -0.00008 -0.00267 -0.00275 2.13422 A11 2.13215 0.00047 -0.00013 0.00184 0.00173 2.13388 A12 2.01358 0.00003 0.00024 0.00085 0.00109 2.01467 A13 1.91334 0.00081 -0.00131 0.01160 0.01029 1.92363 A14 1.88708 -0.00011 0.00138 -0.00690 -0.00550 1.88158 A15 1.99017 -0.00007 0.00063 -0.00227 -0.00164 1.98852 A16 1.84117 0.00010 0.00084 0.00144 0.00229 1.84346 A17 1.91729 -0.00094 -0.00221 -0.01006 -0.01223 1.90506 A18 1.90865 0.00024 0.00070 0.00656 0.00729 1.91593 A19 1.99329 -0.00059 0.00047 -0.00663 -0.00616 1.98712 A20 1.87780 0.00080 -0.00080 0.01007 0.00923 1.88703 A21 1.91835 0.00031 0.00103 0.00608 0.00708 1.92543 A22 1.91181 -0.00015 0.00030 -0.00484 -0.00454 1.90726 A23 1.83541 0.00029 0.00096 0.00738 0.00821 1.84362 A24 3.87108 0.00020 -0.00033 0.00343 0.00307 3.87416 A25 4.14617 0.00054 0.00278 0.01069 0.01349 4.15966 D1 -0.02069 0.00023 -0.00348 0.01686 0.01337 -0.00731 D2 -3.13925 0.00041 -0.00203 0.02448 0.02241 -3.11684 D3 3.13609 -0.00007 -0.00799 0.01690 0.00892 -3.13818 D4 0.01752 0.00012 -0.00654 0.02453 0.01796 0.03548 D5 0.17982 -0.00030 -0.00496 -0.00990 -0.01488 0.16493 D6 -2.96836 -0.00014 -0.00613 0.00913 0.00298 -2.96538 D7 -2.97618 -0.00002 -0.00068 -0.00992 -0.01065 -2.98683 D8 0.15883 0.00014 -0.00185 0.00911 0.00722 0.16604 D9 -2.49848 0.00030 0.01296 -0.03545 -0.02247 -2.52095 D10 1.78590 -0.00018 0.01191 -0.03947 -0.02756 1.75833 D11 -0.34085 -0.00036 0.00954 -0.04134 -0.03180 -0.37264 D12 0.66459 0.00048 0.01432 -0.02826 -0.01392 0.65067 D13 -1.33422 0.00000 0.01328 -0.03228 -0.01901 -1.35324 D14 2.82222 -0.00017 0.01090 -0.03415 -0.02325 2.79897 D15 3.13235 -0.00010 0.00795 -0.02147 -0.01355 3.11880 D16 0.02559 -0.00021 0.00635 -0.02227 -0.01596 0.00963 D17 -0.01619 0.00007 0.00671 -0.00139 0.00530 -0.01089 D18 -3.12295 -0.00003 0.00511 -0.00218 0.00288 -3.12007 D19 -0.34912 0.00001 -0.00281 0.00414 0.00131 -0.34780 D20 1.78790 -0.00053 -0.00560 -0.00654 -0.01217 1.77573 D21 -2.50570 0.00040 -0.00438 0.01065 0.00633 -2.49938 D22 2.82501 -0.00008 -0.00430 0.00347 -0.00087 2.82414 D23 -1.32116 -0.00061 -0.00709 -0.00722 -0.01436 -1.33552 D24 0.66842 0.00031 -0.00587 0.00997 0.00414 0.67256 D25 0.48168 0.00007 -0.00483 0.02571 0.02090 0.50258 D26 2.64179 -0.00007 -0.00288 0.02512 0.02222 2.66401 D27 2.63717 0.00036 -0.00776 0.03153 0.02379 2.66096 D28 -1.48590 0.00022 -0.00581 0.03093 0.02512 -1.46079 D29 -1.63313 0.00008 -0.00759 0.03134 0.02376 -1.60937 D30 0.52698 -0.00005 -0.00564 0.03074 0.02509 0.55207 Item Value Threshold Converged? Maximum Force 0.004611 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.047247 0.001800 NO RMS Displacement 0.013460 0.001200 NO Predicted change in Energy=-1.205339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802584 4.319133 -2.585716 2 1 0 -3.677837 3.365284 -3.092266 3 6 0 -2.870041 4.822852 -1.761814 4 1 0 -1.939527 4.302303 -1.548944 5 6 0 -5.040934 5.054011 -2.849491 6 1 0 -5.815796 4.529373 -3.403733 7 6 0 -5.191232 6.320753 -2.431127 8 1 0 -6.092115 6.895632 -2.631871 9 6 0 -3.062462 6.128256 -1.039840 10 1 0 -2.097453 6.669269 -0.962463 11 1 0 -3.361231 5.897475 0.006485 12 6 0 -4.110388 7.053632 -1.689425 13 1 0 -3.603019 7.738931 -2.404986 14 1 0 -4.553093 7.708336 -0.911467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087190 0.000000 3 C 1.342455 2.132403 0.000000 4 H 2.132172 2.506306 1.087263 0.000000 5 C 1.463945 2.183751 2.439109 3.446043 0.000000 6 H 2.183203 2.454176 3.385188 4.303169 1.087585 7 C 2.441051 3.385597 2.842467 3.927592 1.342481 8 H 3.447090 4.301633 3.928762 5.014187 2.131644 9 C 2.492075 3.496448 1.504111 2.203242 2.888458 10 H 3.326494 4.236743 2.155251 2.443651 3.851495 11 H 3.066833 4.014285 2.126726 2.642948 3.418982 12 C 2.894057 3.969757 2.553444 3.507447 2.492018 13 H 3.430380 4.427949 3.074808 3.912854 3.077983 14 H 3.853969 4.938022 3.446994 4.340296 3.322555 6 7 8 9 10 6 H 0.000000 7 C 2.131921 0.000000 8 H 2.504257 1.087370 0.000000 9 C 3.965509 2.550372 3.507453 0.000000 10 H 4.936094 3.442369 4.335376 1.109019 0.000000 11 H 4.418844 3.077340 3.926190 1.112349 1.769651 12 C 3.495590 1.501817 2.200093 1.541568 2.174423 13 H 4.024319 2.129398 2.637846 2.179472 2.343453 14 H 4.232212 2.154524 2.447216 2.176032 2.666914 11 12 13 14 11 H 0.000000 12 C 2.184960 0.000000 13 H 3.043783 1.113142 0.000000 14 H 2.354228 1.108984 1.770360 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 -1.296773 -0.691006 -0.068403 2 1 0 -2.276768 -1.143093 -0.199589 3 6 0 -0.167340 -1.416386 -0.048695 4 1 0 -0.168916 -2.498322 -0.156182 5 6 0 -1.251212 0.765142 0.075449 6 1 0 -2.202594 1.277199 0.199993 7 6 0 -0.081754 1.423421 0.039542 8 1 0 -0.021855 2.505923 0.123056 9 6 0 1.182505 -0.788015 0.164423 10 1 0 1.949727 -1.314022 -0.439407 11 1 0 1.471158 -0.953824 1.225794 12 6 0 1.229259 0.718397 -0.159563 13 1 0 1.539592 0.857388 -1.219497 14 1 0 2.021553 1.199434 0.449303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0768539 4.9925082 2.6307142 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 132.7983478616 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999383 0.000444 0.000487 0.035104 Ang= 4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311085993581E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.000581340 0.000687111 0.000506063 2 1 -0.000020204 -0.000084353 0.000103523 3 6 -0.000609882 0.001525734 0.000455482 4 1 -0.000189147 0.000142203 0.000073410 5 6 -0.000016623 0.000677972 -0.000607456 6 1 -0.000074995 0.000024577 0.000228860 7 6 0.000462631 -0.000047993 0.000579031 8 1 -0.000070576 -0.000170761 0.000258593 9 6 0.000578517 -0.001053291 -0.000319990 10 1 -0.000424786 -0.000604640 -0.000202761 11 1 -0.000373425 0.000127784 -0.000416573 12 6 0.000753527 -0.000121808 -0.000149951 13 1 -0.000528780 -0.000466428 0.000025903 14 1 -0.000067598 -0.000636107 -0.000534132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525734 RMS 0.000484366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225445 RMS 0.000403267 Search for a local minimum. Step number 14 out of a maximum of 79 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 DE= -7.69D-05 DEPred=-1.21D-04 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.6604D+00 3.0600D-01 Trust test= 6.38D-01 RLast= 1.02D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00309 0.00953 0.01006 0.01465 0.01639 Eigenvalues --- 0.01770 0.01862 0.03142 0.04172 0.05574 Eigenvalues --- 0.06446 0.07410 0.09645 0.10785 0.11965 Eigenvalues --- 0.15931 0.16010 0.16035 0.16076 0.19794 Eigenvalues --- 0.20769 0.21903 0.26495 0.31580 0.33722 Eigenvalues --- 0.35096 0.36616 0.37067 0.37207 0.37227 Eigenvalues --- 0.37274 0.38104 0.39423 0.42458 0.52686 Eigenvalues --- 0.60261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.09461952D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74171 0.25829 Iteration 1 RMS(Cart)= 0.00641126 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00002 0.00023 -0.00020 0.00002 2.05451 R2 2.53687 -0.00072 -0.00029 -0.00040 -0.00068 2.53619 R3 2.76646 -0.00004 0.00011 0.00015 0.00026 2.76671 R4 2.05463 -0.00022 -0.00003 0.00008 0.00005 2.05468 R5 2.84236 -0.00223 -0.00435 -0.00064 -0.00498 2.83738 R6 2.05524 -0.00008 0.00020 -0.00032 -0.00012 2.05512 R7 2.53692 -0.00086 -0.00083 0.00048 -0.00036 2.53656 R8 2.05483 -0.00008 -0.00005 -0.00002 -0.00007 2.05476 R9 2.83802 -0.00095 -0.00100 -0.00022 -0.00123 2.83679 R10 2.09574 -0.00068 0.00017 -0.00100 -0.00083 2.09492 R11 2.10204 -0.00032 -0.00001 -0.00054 -0.00055 2.10149 R12 2.91314 -0.00065 -0.00211 0.00098 -0.00113 2.91201 R13 2.10353 -0.00054 0.00080 -0.00245 -0.00165 2.10189 R14 2.09568 -0.00072 -0.00131 -0.00019 -0.00150 2.09418 A1 2.13584 -0.00010 -0.00010 -0.00002 -0.00016 2.13568 A2 2.04151 -0.00003 0.00050 -0.00038 0.00009 2.04160 A3 2.10579 0.00014 -0.00041 0.00052 0.00011 2.10590 A4 2.13533 0.00003 0.00021 -0.00066 -0.00047 2.13486 A5 2.13102 0.00013 0.00180 -0.00149 0.00033 2.13135 A6 2.01643 -0.00017 -0.00196 0.00193 -0.00004 2.01639 A7 2.04018 0.00027 0.00022 0.00111 0.00133 2.04151 A8 2.10856 -0.00038 -0.00049 -0.00150 -0.00199 2.10657 A9 2.13438 0.00011 0.00028 0.00043 0.00071 2.13510 A10 2.13422 0.00004 0.00071 -0.00065 0.00007 2.13429 A11 2.13388 -0.00017 -0.00045 -0.00062 -0.00107 2.13281 A12 2.01467 0.00013 -0.00028 0.00131 0.00103 2.01570 A13 1.92363 -0.00030 -0.00266 0.00182 -0.00084 1.92279 A14 1.88158 0.00019 0.00142 0.00020 0.00161 1.88319 A15 1.98852 -0.00004 0.00042 -0.00241 -0.00197 1.98655 A16 1.84346 0.00018 -0.00059 0.00220 0.00160 1.84506 A17 1.90506 0.00031 0.00316 0.00007 0.00322 1.90828 A18 1.91593 -0.00033 -0.00188 -0.00155 -0.00343 1.91250 A19 1.98712 0.00026 0.00159 -0.00291 -0.00133 1.98580 A20 1.88703 -0.00053 -0.00239 0.00073 -0.00165 1.88539 A21 1.92543 -0.00037 -0.00183 -0.00311 -0.00493 1.92050 A22 1.90726 -0.00003 0.00117 -0.00236 -0.00120 1.90606 A23 1.84362 0.00030 -0.00212 0.00399 0.00189 1.84551 A24 3.87416 -0.00027 -0.00079 -0.00218 -0.00297 3.87118 A25 4.15966 -0.00027 -0.00348 -0.00412 -0.00761 4.15205 D1 -0.00731 0.00002 -0.00345 0.00548 0.00202 -0.00529 D2 -3.11684 0.00008 -0.00579 0.01393 0.00815 -3.10869 D3 -3.13818 -0.00019 -0.00230 -0.00758 -0.00989 3.13512 D4 0.03548 -0.00013 -0.00464 0.00088 -0.00376 0.03173 D5 0.16493 0.00006 0.00384 -0.00235 0.00150 0.16643 D6 -2.96538 -0.00019 -0.00077 -0.00719 -0.00795 -2.97333 D7 -2.98683 0.00026 0.00275 0.01003 0.01279 -2.97404 D8 0.16604 0.00001 -0.00186 0.00519 0.00333 0.16938 D9 -2.52095 -0.00007 0.00580 -0.01274 -0.00694 -2.52789 D10 1.75833 -0.00024 0.00712 -0.01641 -0.00929 1.74904 D11 -0.37264 0.00008 0.00821 -0.01300 -0.00479 -0.37743 D12 0.65067 -0.00001 0.00360 -0.00478 -0.00119 0.64948 D13 -1.35324 -0.00018 0.00491 -0.00845 -0.00354 -1.35678 D14 2.79897 0.00014 0.00600 -0.00504 0.00096 2.79994 D15 3.11880 0.00022 0.00350 0.00427 0.00777 3.12657 D16 0.00963 0.00024 0.00412 0.00245 0.00658 0.01620 D17 -0.01089 -0.00005 -0.00137 -0.00084 -0.00220 -0.01310 D18 -3.12007 -0.00002 -0.00074 -0.00266 -0.00340 -3.12346 D19 -0.34780 -0.00028 -0.00034 -0.01426 -0.01460 -0.36240 D20 1.77573 -0.00001 0.00314 -0.01014 -0.00699 1.76874 D21 -2.49938 -0.00015 -0.00163 -0.00662 -0.00827 -2.50765 D22 2.82414 -0.00026 0.00023 -0.01593 -0.01570 2.80844 D23 -1.33552 0.00001 0.00371 -0.01181 -0.00809 -1.34361 D24 0.67256 -0.00013 -0.00107 -0.00829 -0.00938 0.66319 D25 0.50258 0.00023 -0.00540 0.01866 0.01327 0.51584 D26 2.66401 -0.00008 -0.00574 0.01070 0.00497 2.66898 D27 2.66096 0.00005 -0.00615 0.01937 0.01322 2.67419 D28 -1.46079 -0.00027 -0.00649 0.01142 0.00493 -1.45586 D29 -1.60937 0.00026 -0.00614 0.02119 0.01504 -1.59432 D30 0.55207 -0.00006 -0.00648 0.01323 0.00674 0.55881 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.023268 0.001800 NO RMS Displacement 0.006413 0.001200 NO Predicted change in Energy=-2.889580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798770 4.323869 -2.590475 2 1 0 -3.675079 3.368037 -3.093559 3 6 0 -2.868625 4.826227 -1.763624 4 1 0 -1.940524 4.303144 -1.546346 5 6 0 -5.039667 5.055849 -2.851084 6 1 0 -5.817904 4.528417 -3.397772 7 6 0 -5.190725 6.320872 -2.428419 8 1 0 -6.095411 6.892970 -2.619558 9 6 0 -3.063101 6.127092 -1.039498 10 1 0 -2.097350 6.664501 -0.953061 11 1 0 -3.372964 5.894959 0.002988 12 6 0 -4.105916 7.053825 -1.693932 13 1 0 -3.602833 7.735914 -2.414215 14 1 0 -4.548843 7.709565 -0.918106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087202 0.000000 3 C 1.342094 2.131997 0.000000 4 H 2.131599 2.505389 1.087289 0.000000 5 C 1.464082 2.183942 2.439000 3.445809 0.000000 6 H 2.184140 2.455753 3.384874 4.302627 1.087522 7 C 2.439635 3.385089 2.840434 3.925951 1.342292 8 H 3.446112 4.302073 3.926347 5.012193 2.131481 9 C 2.489649 3.493719 1.501476 2.200878 2.887252 10 H 3.324832 4.235284 2.152005 2.439793 3.853243 11 H 3.061974 4.008143 2.125432 2.643141 3.409946 12 C 2.889773 3.966057 2.549105 3.503849 2.490542 13 H 3.422208 4.420981 3.070604 3.911570 3.072149 14 H 3.849982 4.934057 3.442625 4.336095 3.319566 6 7 8 9 10 6 H 0.000000 7 C 2.132110 0.000000 8 H 2.504743 1.087331 0.000000 9 C 3.963100 2.548222 3.504007 0.000000 10 H 4.937811 3.444377 4.337500 1.108582 0.000000 11 H 4.405716 3.065517 3.909666 1.112060 1.770146 12 C 3.494518 1.501167 2.200170 1.540968 2.175960 13 H 4.020194 2.126957 2.639255 2.183910 2.355711 14 H 4.228352 2.149773 2.440009 2.174025 2.665182 11 12 13 14 11 H 0.000000 12 C 2.181680 0.000000 13 H 3.047101 1.112270 0.000000 14 H 2.350297 1.108190 1.770303 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 -1.284793 -0.709218 -0.072485 2 1 0 -2.258106 -1.176912 -0.198700 3 6 0 -0.145041 -1.417466 -0.048700 4 1 0 -0.131125 -2.499980 -0.149542 5 6 0 -1.261921 0.747267 0.074712 6 1 0 -2.219822 1.244636 0.207952 7 6 0 -0.101533 1.421189 0.041903 8 1 0 -0.055689 2.503571 0.134824 9 6 0 1.192521 -0.770414 0.167360 10 1 0 1.969422 -1.290601 -0.428277 11 1 0 1.477433 -0.921642 1.231612 12 6 0 1.217026 0.734090 -0.164979 13 1 0 1.518257 0.879622 -1.225745 14 1 0 2.002071 1.228617 0.441017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0805948 5.0009993 2.6356487 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 132.8500125533 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000274 0.000002 -0.007285 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310771731506E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000124354 -0.000103477 0.000356920 2 1 0.000116473 0.000070871 -0.000198676 3 6 -0.000094892 0.000000180 0.000292651 4 1 0.000011310 0.000110297 -0.000133878 5 6 -0.000051204 0.000332417 -0.000282729 6 1 0.000083049 0.000065732 0.000031179 7 6 -0.000091407 -0.000304067 -0.000010420 8 1 -0.000036005 -0.000097383 0.000143761 9 6 0.000528467 0.000284714 -0.000123153 10 1 -0.000364215 -0.000185027 -0.000127552 11 1 -0.000185971 -0.000013135 -0.000067657 12 6 0.000042437 0.000216636 0.000147657 13 1 0.000116586 -0.000407957 0.000084176 14 1 0.000049725 0.000030200 -0.000112279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528467 RMS 0.000191842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416930 RMS 0.000108405 Search for a local minimum. Step number 15 out of a maximum of 79 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 DE= -3.14D-05 DEPred=-2.89D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 4.6604D+00 1.4363D-01 Trust test= 1.09D+00 RLast= 4.79D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00250 0.00748 0.01048 0.01465 0.01626 Eigenvalues --- 0.01835 0.02378 0.03657 0.04159 0.05458 Eigenvalues --- 0.06316 0.07406 0.09892 0.10703 0.11943 Eigenvalues --- 0.15919 0.16010 0.16023 0.16071 0.19750 Eigenvalues --- 0.20715 0.21859 0.26071 0.31510 0.33860 Eigenvalues --- 0.35146 0.36638 0.36936 0.37226 0.37228 Eigenvalues --- 0.37314 0.38202 0.39481 0.41756 0.52877 Eigenvalues --- 0.58687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.13487370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03888 -0.07374 0.03486 Iteration 1 RMS(Cart)= 0.00865049 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00004 0.00003 -0.00005 -0.00002 2.05450 R2 2.53619 -0.00001 -0.00007 -0.00016 -0.00021 2.53598 R3 2.76671 0.00005 0.00002 0.00093 0.00096 2.76768 R4 2.05468 -0.00007 0.00000 -0.00007 -0.00007 2.05461 R5 2.83738 -0.00021 -0.00078 -0.00024 -0.00102 2.83636 R6 2.05512 -0.00011 0.00002 -0.00050 -0.00048 2.05464 R7 2.53656 -0.00029 -0.00013 0.00017 0.00004 2.53661 R8 2.05476 -0.00005 -0.00001 -0.00007 -0.00008 2.05467 R9 2.83679 0.00008 -0.00018 0.00066 0.00047 2.83727 R10 2.09492 -0.00042 -0.00001 -0.00142 -0.00143 2.09349 R11 2.10149 -0.00001 -0.00002 -0.00049 -0.00051 2.10098 R12 2.91201 -0.00027 -0.00033 0.00064 0.00030 2.91231 R13 2.10189 -0.00025 0.00004 -0.00178 -0.00174 2.10015 R14 2.09418 -0.00008 -0.00023 0.00029 0.00006 2.09423 A1 2.13568 -0.00002 -0.00002 -0.00033 -0.00036 2.13532 A2 2.04160 0.00000 0.00007 -0.00020 -0.00013 2.04147 A3 2.10590 0.00003 -0.00005 0.00054 0.00048 2.10639 A4 2.13486 0.00000 0.00001 -0.00034 -0.00033 2.13453 A5 2.13135 0.00000 0.00026 -0.00099 -0.00074 2.13061 A6 2.01639 0.00000 -0.00027 0.00152 0.00125 2.01765 A7 2.04151 0.00003 0.00008 0.00080 0.00089 2.04240 A8 2.10657 -0.00005 -0.00014 -0.00118 -0.00133 2.10524 A9 2.13510 0.00002 0.00007 0.00038 0.00045 2.13554 A10 2.13429 -0.00001 0.00010 -0.00029 -0.00018 2.13411 A11 2.13281 -0.00003 -0.00010 -0.00117 -0.00130 2.13151 A12 2.01570 0.00004 0.00000 0.00143 0.00145 2.01715 A13 1.92279 -0.00001 -0.00039 0.00102 0.00064 1.92343 A14 1.88319 0.00004 0.00025 -0.00020 0.00005 1.88325 A15 1.98655 -0.00001 -0.00002 -0.00217 -0.00221 1.98434 A16 1.84506 0.00010 -0.00002 0.00310 0.00308 1.84814 A17 1.90828 -0.00002 0.00055 -0.00003 0.00053 1.90880 A18 1.91250 -0.00009 -0.00039 -0.00134 -0.00173 1.91077 A19 1.98580 0.00008 0.00016 -0.00208 -0.00195 1.98385 A20 1.88539 -0.00001 -0.00039 0.00013 -0.00024 1.88514 A21 1.92050 -0.00001 -0.00044 0.00031 -0.00012 1.92038 A22 1.90606 0.00001 0.00011 0.00041 0.00053 1.90659 A23 1.84551 0.00011 -0.00021 0.00424 0.00402 1.84953 A24 3.87118 0.00007 -0.00022 -0.00195 -0.00219 3.86899 A25 4.15205 0.00018 -0.00077 0.00454 0.00378 4.15583 D1 -0.00529 -0.00005 -0.00039 0.00073 0.00034 -0.00495 D2 -3.10869 -0.00018 -0.00046 -0.00577 -0.00624 -3.11492 D3 3.13512 0.00010 -0.00070 0.00465 0.00396 3.13907 D4 0.03173 -0.00003 -0.00077 -0.00186 -0.00263 0.02910 D5 0.16643 0.00010 0.00058 0.01015 0.01073 0.17716 D6 -2.97333 0.00009 -0.00041 0.00691 0.00649 -2.96684 D7 -2.97404 -0.00005 0.00087 0.00644 0.00731 -2.96673 D8 0.16938 -0.00006 -0.00012 0.00319 0.00307 0.17245 D9 -2.52789 0.00009 0.00051 -0.00690 -0.00639 -2.53427 D10 1.74904 -0.00004 0.00060 -0.01102 -0.01042 1.73862 D11 -0.37743 0.00005 0.00092 -0.00774 -0.00682 -0.38425 D12 0.64948 -0.00002 0.00044 -0.01297 -0.01253 0.63696 D13 -1.35678 -0.00015 0.00053 -0.01708 -0.01656 -1.37334 D14 2.79994 -0.00006 0.00085 -0.01380 -0.01296 2.78698 D15 3.12657 0.00003 0.00077 0.00480 0.00557 3.13214 D16 0.01620 0.00009 0.00081 0.00621 0.00702 0.02322 D17 -0.01310 0.00002 -0.00027 0.00137 0.00110 -0.01199 D18 -3.12346 0.00008 -0.00023 0.00278 0.00255 -3.12092 D19 -0.36240 -0.00007 -0.00061 -0.01538 -0.01599 -0.37839 D20 1.76874 -0.00025 0.00015 -0.01992 -0.01977 1.74897 D21 -2.50765 -0.00013 -0.00054 -0.01465 -0.01519 -2.52284 D22 2.80844 -0.00001 -0.00058 -0.01403 -0.01461 2.79383 D23 -1.34361 -0.00019 0.00019 -0.01857 -0.01839 -1.36200 D24 0.66319 -0.00007 -0.00051 -0.01330 -0.01381 0.64938 D25 0.51584 0.00000 -0.00021 0.01549 0.01528 0.53112 D26 2.66898 0.00005 -0.00058 0.01473 0.01414 2.68312 D27 2.67419 -0.00004 -0.00032 0.01525 0.01493 2.68912 D28 -1.45586 0.00001 -0.00068 0.01448 0.01380 -1.44207 D29 -1.59432 0.00002 -0.00024 0.01820 0.01796 -1.57636 D30 0.55881 0.00007 -0.00061 0.01744 0.01682 0.57563 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.026499 0.001800 NO RMS Displacement 0.008654 0.001200 NO Predicted change in Energy=-1.219898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797088 4.326525 -2.591794 2 1 0 -3.669144 3.374793 -3.101523 3 6 0 -2.868288 4.827579 -1.762826 4 1 0 -1.937354 4.307400 -1.550956 5 6 0 -5.040558 5.056147 -2.849598 6 1 0 -5.820177 4.527237 -3.392368 7 6 0 -5.192487 6.320083 -2.423932 8 1 0 -6.100283 6.889521 -2.607893 9 6 0 -3.065661 6.125979 -1.036180 10 1 0 -2.100694 6.661790 -0.941181 11 1 0 -3.386987 5.891213 0.001950 12 6 0 -4.102772 7.054406 -1.697612 13 1 0 -3.594802 7.723146 -2.425521 14 1 0 -4.541416 7.719424 -0.927224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087193 0.000000 3 C 1.341981 2.131683 0.000000 4 H 2.131272 2.504619 1.087251 0.000000 5 C 1.464592 2.184307 2.439687 3.446298 0.000000 6 H 2.184970 2.457572 3.385153 4.302957 1.087267 7 C 2.439178 3.384440 2.840164 3.925414 1.342314 8 H 3.445854 4.302025 3.925752 5.011431 2.131360 9 C 2.488566 3.492687 1.500937 2.201205 2.886736 10 H 3.325017 4.234556 2.151425 2.437551 3.855249 11 H 3.056786 4.005437 2.124805 2.649795 3.400435 12 C 2.886926 3.962141 2.546952 3.500941 2.489890 13 H 3.406700 4.401214 3.057989 3.896065 3.063158 14 H 3.851828 4.936016 3.443886 4.337290 3.322304 6 7 8 9 10 6 H 0.000000 7 C 2.132172 0.000000 8 H 2.504844 1.087287 0.000000 9 C 3.961686 2.546944 3.501743 0.000000 10 H 4.939553 3.445939 4.338951 1.107826 0.000000 11 H 4.393431 3.054286 3.894852 1.111790 1.771393 12 C 3.494032 1.501416 2.201328 1.541126 2.175926 13 H 4.012596 2.126309 2.646814 2.182018 2.358411 14 H 4.231101 2.149926 2.437919 2.174578 2.660057 11 12 13 14 11 H 0.000000 12 C 2.180339 0.000000 13 H 3.048242 1.111350 0.000000 14 H 2.353386 1.108221 1.772282 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 -1.272470 -0.728565 -0.074329 2 1 0 -2.237585 -1.210798 -0.208465 3 6 0 -0.122270 -1.419374 -0.047194 4 1 0 -0.091546 -2.500991 -0.153380 5 6 0 -1.273053 0.728360 0.075329 6 1 0 -2.237893 1.210441 0.212557 7 6 0 -0.122642 1.419309 0.044494 8 1 0 -0.092552 2.501597 0.144200 9 6 0 1.203779 -0.751243 0.171916 10 1 0 1.991587 -1.262651 -0.415535 11 1 0 1.483032 -0.887801 1.239365 12 6 0 1.204485 0.751173 -0.171328 13 1 0 1.490377 0.890828 -1.236157 14 1 0 1.987610 1.261419 0.424087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808862 5.0044792 2.6388613 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 132.8733536778 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000526 -0.000129 -0.007670 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310611608726E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000339407 -0.000093196 -0.000185204 2 1 0.000006241 -0.000017504 -0.000089380 3 6 0.000243061 -0.000113229 -0.000207372 4 1 -0.000053151 0.000029253 0.000063405 5 6 0.000163549 0.000149763 0.000255808 6 1 0.000086961 0.000000266 -0.000038512 7 6 -0.000111260 -0.000273266 -0.000217118 8 1 0.000051877 -0.000015426 0.000108250 9 6 -0.000032900 0.000341750 0.000029539 10 1 -0.000143671 -0.000016666 0.000018372 11 1 -0.000014977 -0.000008307 0.000186025 12 6 -0.000230289 -0.000149438 0.000411589 13 1 0.000149849 0.000074323 -0.000109501 14 1 0.000224117 0.000091676 -0.000225901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411589 RMS 0.000164094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320980 RMS 0.000090871 Search for a local minimum. Step number 16 out of a maximum of 79 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= -1.60D-05 DEPred=-1.22D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 4.6604D+00 1.9697D-01 Trust test= 1.31D+00 RLast= 6.57D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00136 0.00607 0.01073 0.01465 0.01812 Eigenvalues --- 0.01859 0.02474 0.03695 0.04325 0.05544 Eigenvalues --- 0.06636 0.07489 0.09860 0.10763 0.11924 Eigenvalues --- 0.15995 0.16010 0.16044 0.16377 0.19705 Eigenvalues --- 0.20749 0.22257 0.27216 0.31821 0.34805 Eigenvalues --- 0.36083 0.36698 0.36895 0.37226 0.37229 Eigenvalues --- 0.37709 0.38094 0.39708 0.41921 0.53587 Eigenvalues --- 0.58622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.64113002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52001 -0.29372 -0.12598 -0.10031 Iteration 1 RMS(Cart)= 0.01312522 RMS(Int)= 0.00009626 Iteration 2 RMS(Cart)= 0.00010659 RMS(Int)= 0.00004029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 0.00006 -0.00009 0.00026 0.00017 2.05466 R2 2.53598 0.00020 -0.00015 0.00055 0.00043 2.53641 R3 2.76768 -0.00022 0.00052 -0.00054 0.00002 2.76770 R4 2.05461 -0.00005 -0.00002 -0.00017 -0.00019 2.05442 R5 2.83636 0.00032 0.00003 0.00035 0.00037 2.83673 R6 2.05464 -0.00004 -0.00035 -0.00015 -0.00050 2.05414 R7 2.53661 -0.00018 0.00026 -0.00038 -0.00010 2.53651 R8 2.05467 -0.00007 -0.00004 -0.00026 -0.00030 2.05437 R9 2.83727 0.00010 0.00035 -0.00008 0.00025 2.83752 R10 2.09349 -0.00013 -0.00100 -0.00045 -0.00145 2.09204 R11 2.10098 0.00018 -0.00039 0.00042 0.00003 2.10101 R12 2.91231 -0.00015 0.00072 -0.00031 0.00037 2.91267 R13 2.10015 0.00018 -0.00159 0.00026 -0.00133 2.09882 R14 2.09423 -0.00019 0.00020 -0.00089 -0.00069 2.09355 A1 2.13532 0.00009 -0.00018 0.00065 0.00048 2.13580 A2 2.04147 0.00002 -0.00024 0.00020 -0.00003 2.04144 A3 2.10639 -0.00011 0.00044 -0.00085 -0.00045 2.10594 A4 2.13453 0.00005 -0.00036 0.00074 0.00042 2.13495 A5 2.13061 0.00000 -0.00101 -0.00062 -0.00172 2.12890 A6 2.01765 -0.00005 0.00140 -0.00018 0.00126 2.01891 A7 2.04240 -0.00012 0.00068 -0.00035 0.00035 2.04275 A8 2.10524 0.00013 -0.00095 -0.00003 -0.00103 2.10421 A9 2.13554 -0.00001 0.00028 0.00038 0.00068 2.13623 A10 2.13411 0.00004 -0.00035 0.00093 0.00063 2.13474 A11 2.13151 0.00004 -0.00075 -0.00115 -0.00201 2.12950 A12 2.01715 -0.00008 0.00110 0.00020 0.00134 2.01849 A13 1.92343 0.00002 0.00117 0.00012 0.00134 1.92477 A14 1.88325 0.00008 -0.00016 0.00157 0.00145 1.88469 A15 1.98434 -0.00007 -0.00176 -0.00249 -0.00442 1.97992 A16 1.84814 -0.00003 0.00220 -0.00011 0.00206 1.85021 A17 1.90880 -0.00003 -0.00022 0.00045 0.00028 1.90908 A18 1.91077 0.00003 -0.00094 0.00064 -0.00027 1.91051 A19 1.98385 -0.00002 -0.00193 -0.00159 -0.00366 1.98018 A20 1.88514 0.00003 0.00043 -0.00065 -0.00016 1.88498 A21 1.92038 0.00009 -0.00047 0.00176 0.00132 1.92169 A22 1.90659 0.00000 -0.00045 0.00114 0.00072 1.90731 A23 1.84953 -0.00007 0.00334 -0.00058 0.00272 1.85225 A24 3.86899 0.00001 -0.00151 -0.00224 -0.00383 3.86516 A25 4.15583 0.00004 0.00160 0.00155 0.00317 4.15899 D1 -0.00495 -0.00004 0.00198 -0.00344 -0.00145 -0.00640 D2 -3.11492 -0.00002 0.00085 -0.00082 0.00002 -3.11490 D3 3.13907 -0.00002 0.00071 -0.00353 -0.00281 3.13627 D4 0.02910 0.00001 -0.00041 -0.00092 -0.00133 0.02777 D5 0.17716 -0.00001 0.00443 0.00268 0.00711 0.18427 D6 -2.96684 0.00006 0.00188 0.00623 0.00811 -2.95873 D7 -2.96673 -0.00004 0.00562 0.00278 0.00840 -2.95834 D8 0.17245 0.00003 0.00307 0.00633 0.00939 0.18184 D9 -2.53427 0.00002 -0.00715 -0.00789 -0.01502 -2.54929 D10 1.73862 0.00001 -0.01029 -0.00870 -0.01900 1.71962 D11 -0.38425 -0.00004 -0.00782 -0.00903 -0.01683 -0.40107 D12 0.63696 0.00004 -0.00818 -0.00546 -0.01362 0.62333 D13 -1.37334 0.00003 -0.01132 -0.00627 -0.01761 -1.39094 D14 2.78698 -0.00003 -0.00885 -0.00659 -0.01543 2.77155 D15 3.13214 -0.00006 0.00330 -0.00137 0.00193 3.13407 D16 0.02322 -0.00004 0.00354 -0.00045 0.00309 0.02631 D17 -0.01199 0.00002 0.00061 0.00237 0.00298 -0.00901 D18 -3.12092 0.00004 0.00085 0.00330 0.00414 -3.11678 D19 -0.37839 -0.00004 -0.01149 -0.00977 -0.02124 -0.39963 D20 1.74897 -0.00008 -0.01308 -0.01132 -0.02441 1.72456 D21 -2.52284 -0.00010 -0.00914 -0.01144 -0.02056 -2.54339 D22 2.79383 -0.00003 -0.01124 -0.00892 -0.02015 2.77368 D23 -1.36200 -0.00007 -0.01283 -0.01047 -0.02332 -1.38532 D24 0.64938 -0.00009 -0.00889 -0.01059 -0.01946 0.62991 D25 0.53112 0.00003 0.01304 0.01373 0.02676 0.55788 D26 2.68312 0.00013 0.01071 0.01575 0.02644 2.70956 D27 2.68912 -0.00001 0.01314 0.01245 0.02558 2.71470 D28 -1.44207 0.00010 0.01081 0.01447 0.02526 -1.41681 D29 -1.57636 -0.00005 0.01513 0.01292 0.02807 -1.54830 D30 0.57563 0.00006 0.01279 0.01494 0.02774 0.60337 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.040381 0.001800 NO RMS Displacement 0.013143 0.001200 NO Predicted change in Energy=-8.457389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793954 4.330793 -2.596078 2 1 0 -3.662802 3.383102 -3.112662 3 6 0 -2.865720 4.831089 -1.765651 4 1 0 -1.932266 4.313961 -1.557959 5 6 0 -5.042177 5.055511 -2.844644 6 1 0 -5.823478 4.524198 -3.382093 7 6 0 -5.194537 6.318869 -2.417585 8 1 0 -6.105725 6.885458 -2.592392 9 6 0 -3.070383 6.124039 -1.030940 10 1 0 -2.107460 6.658840 -0.919812 11 1 0 -3.408081 5.883009 0.000553 12 6 0 -4.098105 7.055329 -1.703364 13 1 0 -3.583965 7.706100 -2.442076 14 1 0 -4.529060 7.734945 -0.941953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087280 0.000000 3 C 1.342208 2.132240 0.000000 4 H 2.131633 2.505665 1.087150 0.000000 5 C 1.464603 2.184368 2.439581 3.446303 0.000000 6 H 2.184992 2.458294 3.384582 4.302696 1.087003 7 C 2.438429 3.383500 2.839347 3.924414 1.342262 8 H 3.445375 4.301750 3.924482 5.010031 2.131542 9 C 2.487759 3.492458 1.501135 2.202145 2.884311 10 H 3.327752 4.237705 2.151994 2.436469 3.858524 11 H 3.049715 4.000816 2.126068 2.658740 3.383810 12 C 2.883148 3.957381 2.543598 3.496727 2.488587 13 H 3.385337 4.375410 3.039590 3.875097 3.051895 14 H 3.855485 4.939729 3.446383 4.338886 3.326093 6 7 8 9 10 6 H 0.000000 7 C 2.132296 0.000000 8 H 2.505761 1.087127 0.000000 9 C 3.958149 2.544164 3.497312 0.000000 10 H 4.942501 3.448035 4.339931 1.107061 0.000000 11 H 4.372963 3.037893 3.873700 1.111806 1.772174 12 C 3.493089 1.501549 2.202219 1.541320 2.175735 13 H 4.002942 2.125782 2.656186 2.181281 2.365186 14 H 4.235410 2.150726 2.435457 2.175012 2.650026 11 12 13 14 11 H 0.000000 12 C 2.180321 0.000000 13 H 3.053037 1.110648 0.000000 14 H 2.361055 1.107857 1.773248 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 -1.265154 -0.738433 -0.078477 2 1 0 -2.225859 -1.227659 -0.219485 3 6 0 -0.109216 -1.419915 -0.048289 4 1 0 -0.068647 -2.500820 -0.157357 5 6 0 -1.278087 0.717636 0.078872 6 1 0 -2.246339 1.190739 0.221133 7 6 0 -0.133290 1.417718 0.047368 8 1 0 -0.110469 2.499336 0.154255 9 6 0 1.209083 -0.739380 0.180546 10 1 0 2.008294 -1.248704 -0.391672 11 1 0 1.475792 -0.859485 1.253184 12 6 0 1.196559 0.758904 -0.180917 13 1 0 1.463407 0.886225 -1.251487 14 1 0 1.984460 1.281187 0.396820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830373 5.0078682 2.6442393 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 132.9053295664 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000750 -0.000119 -0.004150 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310514378498E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 -0.000140841 -0.000244091 -0.000036515 2 1 0.000035866 0.000043890 -0.000051780 3 6 0.000126757 -0.000347387 -0.000167498 4 1 -0.000045636 0.000072139 0.000029615 5 6 0.000239523 0.000160660 0.000111611 6 1 -0.000028314 -0.000080079 -0.000011564 7 6 -0.000258938 -0.000111580 -0.000301587 8 1 0.000056929 0.000021761 0.000076133 9 6 -0.000343415 0.000335507 -0.000232756 10 1 0.000090542 0.000095266 0.000130184 11 1 0.000104094 -0.000041109 0.000152679 12 6 -0.000347473 -0.000498910 0.000764801 13 1 0.000249903 0.000404736 -0.000254770 14 1 0.000261002 0.000189197 -0.000208552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764801 RMS 0.000233526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522288 RMS 0.000108686 Search for a local minimum. Step number 17 out of a maximum of 79 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= -9.72D-06 DEPred=-8.46D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 4.6604D+00 2.8596D-01 Trust test= 1.15D+00 RLast= 9.53D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00115 0.00578 0.01085 0.01486 0.01810 Eigenvalues --- 0.01861 0.02486 0.03670 0.04341 0.05650 Eigenvalues --- 0.06975 0.07679 0.09897 0.10880 0.11917 Eigenvalues --- 0.16009 0.16010 0.16069 0.16408 0.19752 Eigenvalues --- 0.20698 0.22511 0.26986 0.31786 0.34750 Eigenvalues --- 0.36216 0.36406 0.37088 0.37226 0.37280 Eigenvalues --- 0.37465 0.39256 0.40156 0.43444 0.53216 Eigenvalues --- 0.59312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.54339206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33756 -0.39793 -0.12059 0.14496 0.03600 Iteration 1 RMS(Cart)= 0.00496917 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00001 0.00008 -0.00011 -0.00002 2.05464 R2 2.53641 0.00004 0.00024 -0.00019 0.00005 2.53645 R3 2.76770 -0.00002 -0.00008 0.00031 0.00022 2.76792 R4 2.05442 -0.00007 -0.00007 -0.00024 -0.00031 2.05410 R5 2.83673 0.00038 0.00048 0.00046 0.00094 2.83768 R6 2.05414 0.00007 -0.00009 0.00014 0.00005 2.05419 R7 2.53651 0.00006 -0.00009 0.00014 0.00005 2.53656 R8 2.05437 -0.00005 -0.00009 -0.00016 -0.00025 2.05412 R9 2.83752 0.00023 0.00014 0.00024 0.00038 2.83790 R10 2.09204 0.00014 -0.00023 0.00005 -0.00017 2.09187 R11 2.10101 0.00012 0.00014 0.00006 0.00020 2.10121 R12 2.91267 -0.00013 0.00002 -0.00044 -0.00042 2.91225 R13 2.09882 0.00052 0.00007 0.00094 0.00100 2.09982 R14 2.09355 -0.00013 -0.00015 -0.00057 -0.00071 2.09283 A1 2.13580 0.00005 0.00020 0.00004 0.00024 2.13604 A2 2.04144 0.00006 0.00005 0.00022 0.00027 2.04172 A3 2.10594 -0.00012 -0.00026 -0.00026 -0.00051 2.10543 A4 2.13495 0.00006 0.00027 0.00039 0.00066 2.13561 A5 2.12890 0.00000 -0.00034 -0.00042 -0.00076 2.12813 A6 2.01891 -0.00006 0.00008 0.00002 0.00010 2.01901 A7 2.04275 -0.00013 -0.00015 -0.00031 -0.00046 2.04229 A8 2.10421 0.00016 0.00002 0.00032 0.00035 2.10456 A9 2.13623 -0.00003 0.00011 -0.00002 0.00010 2.13632 A10 2.13474 0.00009 0.00031 0.00059 0.00090 2.13564 A11 2.12950 -0.00003 -0.00047 -0.00063 -0.00109 2.12841 A12 2.01849 -0.00006 0.00014 0.00007 0.00020 2.01870 A13 1.92477 0.00001 0.00020 0.00065 0.00084 1.92561 A14 1.88469 -0.00004 0.00039 -0.00038 0.00002 1.88471 A15 1.97992 0.00006 -0.00094 -0.00019 -0.00112 1.97880 A16 1.85021 -0.00008 0.00014 -0.00050 -0.00036 1.84985 A17 1.90908 -0.00004 -0.00008 -0.00015 -0.00023 1.90885 A18 1.91051 0.00007 0.00037 0.00054 0.00091 1.91142 A19 1.98018 -0.00006 -0.00066 -0.00063 -0.00127 1.97891 A20 1.88498 0.00010 -0.00007 0.00003 -0.00005 1.88493 A21 1.92169 0.00014 0.00109 0.00148 0.00258 1.92427 A22 1.90731 0.00003 0.00059 0.00026 0.00086 1.90817 A23 1.85225 -0.00019 0.00004 -0.00126 -0.00122 1.85103 A24 3.86516 0.00003 -0.00073 -0.00060 -0.00132 3.86384 A25 4.15899 0.00001 0.00173 0.00032 0.00205 4.16104 D1 -0.00640 -0.00003 -0.00136 -0.00037 -0.00173 -0.00814 D2 -3.11490 -0.00004 -0.00190 0.00022 -0.00168 -3.11658 D3 3.13627 0.00003 0.00028 -0.00020 0.00008 3.13634 D4 0.02777 0.00002 -0.00026 0.00039 0.00013 0.02790 D5 0.18427 0.00004 0.00202 0.00451 0.00653 0.19080 D6 -2.95873 0.00003 0.00368 0.00023 0.00390 -2.95483 D7 -2.95834 -0.00002 0.00046 0.00435 0.00481 -2.95353 D8 0.18184 -0.00003 0.00212 0.00007 0.00219 0.18403 D9 -2.54929 -0.00002 -0.00262 -0.00255 -0.00517 -2.55446 D10 1.71962 0.00009 -0.00311 -0.00210 -0.00521 1.71441 D11 -0.40107 -0.00001 -0.00326 -0.00240 -0.00565 -0.40673 D12 0.62333 -0.00003 -0.00313 -0.00201 -0.00513 0.61820 D13 -1.39094 0.00007 -0.00362 -0.00155 -0.00517 -1.39611 D14 2.77155 -0.00003 -0.00376 -0.00185 -0.00561 2.76594 D15 3.13407 0.00000 -0.00060 0.00294 0.00233 3.13641 D16 0.02631 -0.00002 0.00000 0.00161 0.00161 0.02792 D17 -0.00901 -0.00001 0.00115 -0.00158 -0.00043 -0.00945 D18 -3.11678 -0.00003 0.00175 -0.00291 -0.00116 -3.11794 D19 -0.39963 0.00004 -0.00361 -0.00348 -0.00709 -0.40672 D20 1.72456 0.00003 -0.00534 -0.00379 -0.00914 1.71543 D21 -2.54339 -0.00006 -0.00475 -0.00449 -0.00924 -2.55263 D22 2.77368 0.00001 -0.00305 -0.00474 -0.00779 2.76589 D23 -1.38532 0.00000 -0.00478 -0.00505 -0.00983 -1.39515 D24 0.62991 -0.00009 -0.00419 -0.00575 -0.00993 0.61998 D25 0.55788 -0.00004 0.00496 0.00376 0.00872 0.56661 D26 2.70956 0.00012 0.00637 0.00544 0.01181 2.72137 D27 2.71470 -0.00001 0.00448 0.00436 0.00884 2.72354 D28 -1.41681 0.00015 0.00590 0.00604 0.01193 -1.40488 D29 -1.54830 -0.00009 0.00481 0.00398 0.00880 -1.53950 D30 0.60337 0.00007 0.00622 0.00566 0.01189 0.61526 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.014694 0.001800 NO RMS Displacement 0.004971 0.001200 NO Predicted change in Energy=-2.332877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792929 4.331694 -2.597620 2 1 0 -3.659974 3.386168 -3.117671 3 6 0 -2.865094 4.831784 -1.766585 4 1 0 -1.930582 4.316424 -1.560118 5 6 0 -5.042369 5.055446 -2.843559 6 1 0 -5.824823 4.522412 -3.377674 7 6 0 -5.195539 6.318488 -2.415776 8 1 0 -6.108017 6.884000 -2.586472 9 6 0 -3.072719 6.123274 -1.029122 10 1 0 -2.110694 6.658231 -0.912037 11 1 0 -3.414936 5.879605 0.000373 12 6 0 -4.096972 7.055514 -1.705004 13 1 0 -3.579662 7.700203 -2.447625 14 1 0 -4.523402 7.741999 -0.947768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087267 0.000000 3 C 1.342232 2.132387 0.000000 4 H 2.131897 2.506421 1.086985 0.000000 5 C 1.464719 2.184638 2.439350 3.446244 0.000000 6 H 2.184823 2.458704 3.383979 4.302448 1.087031 7 C 2.438797 3.383655 2.839492 3.924329 1.342288 8 H 3.445870 4.302316 3.924329 5.009672 2.131973 9 C 2.487699 3.492658 1.501634 2.202530 2.883048 10 H 3.329246 4.239279 2.152970 2.436495 3.859329 11 H 3.047700 3.999934 2.126592 2.661197 3.378717 12 C 2.882430 3.956096 2.542890 3.495261 2.488043 13 H 3.378584 4.366499 3.033521 3.867440 3.048117 14 H 3.858209 4.942393 3.448159 4.339614 3.328801 6 7 8 9 10 6 H 0.000000 7 C 2.132401 0.000000 8 H 2.506651 1.086994 0.000000 9 C 3.956328 2.543085 3.495294 0.000000 10 H 4.943262 3.448612 4.339735 1.106969 0.000000 11 H 4.365860 3.033305 3.866945 1.111911 1.771947 12 C 3.492835 1.501750 2.202432 1.541098 2.175300 13 H 4.000511 2.126313 2.660459 2.180790 2.366771 14 H 4.238381 2.152486 2.435675 2.175172 2.645183 11 12 13 14 11 H 0.000000 12 C 2.180882 0.000000 13 H 3.055225 1.111179 0.000000 14 H 2.365624 1.107479 1.772558 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 -1.268673 -0.732270 -0.079679 2 1 0 -2.231454 -1.216257 -0.224452 3 6 0 -0.116064 -1.419373 -0.048548 4 1 0 -0.079822 -2.500132 -0.158926 5 6 0 -1.274085 0.723754 0.079600 6 1 0 -2.239828 1.200891 0.225608 7 6 0 -0.125975 1.418449 0.048324 8 1 0 -0.096792 2.499434 0.158669 9 6 0 1.205031 -0.744286 0.183553 10 1 0 2.004633 -1.258691 -0.383372 11 1 0 1.466809 -0.862175 1.257760 12 6 0 1.199807 0.752371 -0.183834 13 1 0 1.461255 0.872732 -1.257089 14 1 0 1.994941 1.272323 0.385308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832247 5.0082589 2.6457078 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 132.9103858389 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000251 -0.000051 0.002459 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310476393640E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000042929 -0.000062112 -0.000140280 2 1 -0.000006275 0.000024832 0.000007372 3 6 0.000064003 -0.000104640 -0.000018961 4 1 -0.000022932 0.000038492 0.000031845 5 6 0.000092918 0.000034767 0.000230651 6 1 -0.000011052 -0.000031528 -0.000073070 7 6 -0.000122920 -0.000025200 -0.000126097 8 1 0.000044562 0.000011803 0.000006290 9 6 -0.000269821 0.000089322 -0.000220843 10 1 0.000140715 0.000044224 0.000107623 11 1 0.000072501 -0.000017488 0.000072094 12 6 -0.000147358 -0.000418242 0.000430081 13 1 0.000114893 0.000288438 -0.000178668 14 1 0.000093696 0.000127333 -0.000128038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430081 RMS 0.000144155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340242 RMS 0.000060629 Search for a local minimum. Step number 18 out of a maximum of 79 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= -3.80D-06 DEPred=-2.33D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 4.6604D+00 1.1336D-01 Trust test= 1.63D+00 RLast= 3.78D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00579 0.01084 0.01551 0.01827 Eigenvalues --- 0.02017 0.02528 0.03347 0.04347 0.05486 Eigenvalues --- 0.06340 0.07695 0.09944 0.10683 0.11924 Eigenvalues --- 0.15905 0.16011 0.16046 0.16105 0.19600 Eigenvalues --- 0.20675 0.21791 0.26832 0.31203 0.32942 Eigenvalues --- 0.35382 0.36403 0.37031 0.37173 0.37255 Eigenvalues --- 0.37335 0.38907 0.39540 0.41762 0.53301 Eigenvalues --- 0.58955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.41455502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42652 -0.30785 -0.31626 0.16980 0.02779 Iteration 1 RMS(Cart)= 0.00255172 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 -0.00003 0.00001 -0.00011 -0.00010 2.05454 R2 2.53645 0.00003 0.00013 -0.00008 0.00004 2.53649 R3 2.76792 -0.00004 -0.00010 0.00019 0.00009 2.76801 R4 2.05410 -0.00003 -0.00014 -0.00005 -0.00019 2.05391 R5 2.83768 0.00009 0.00079 -0.00039 0.00040 2.83808 R6 2.05419 0.00006 0.00006 0.00016 0.00022 2.05441 R7 2.53656 0.00000 0.00001 -0.00007 -0.00006 2.53650 R8 2.05412 -0.00003 -0.00012 -0.00008 -0.00021 2.05391 R9 2.83790 0.00007 0.00013 0.00001 0.00015 2.83804 R10 2.09187 0.00016 0.00006 0.00023 0.00029 2.09216 R11 2.10121 0.00005 0.00020 0.00001 0.00021 2.10142 R12 2.91225 -0.00006 -0.00016 -0.00047 -0.00062 2.91163 R13 2.09982 0.00034 0.00066 0.00073 0.00139 2.10121 R14 2.09283 -0.00004 -0.00036 -0.00015 -0.00051 2.09233 A1 2.13604 0.00003 0.00023 0.00002 0.00025 2.13629 A2 2.04172 0.00002 0.00014 0.00010 0.00023 2.04195 A3 2.10543 -0.00006 -0.00037 -0.00011 -0.00048 2.10495 A4 2.13561 0.00004 0.00041 0.00023 0.00063 2.13624 A5 2.12813 0.00000 -0.00039 -0.00001 -0.00040 2.12773 A6 2.01901 -0.00004 -0.00005 -0.00017 -0.00022 2.01879 A7 2.04229 -0.00006 -0.00037 -0.00003 -0.00040 2.04189 A8 2.10456 0.00008 0.00035 -0.00001 0.00034 2.10490 A9 2.13632 -0.00001 0.00002 0.00005 0.00006 2.13639 A10 2.13564 0.00004 0.00049 0.00024 0.00072 2.13636 A11 2.12841 -0.00002 -0.00041 -0.00039 -0.00079 2.12762 A12 2.01870 -0.00002 -0.00007 0.00013 0.00005 2.01875 A13 1.92561 -0.00003 0.00042 -0.00017 0.00024 1.92585 A14 1.88471 -0.00002 0.00012 -0.00020 -0.00008 1.88463 A15 1.97880 0.00003 -0.00051 0.00004 -0.00046 1.97834 A16 1.84985 -0.00006 -0.00056 -0.00037 -0.00093 1.84893 A17 1.90885 0.00003 -0.00026 0.00084 0.00057 1.90942 A18 1.91142 0.00004 0.00079 -0.00018 0.00061 1.91203 A19 1.97891 -0.00002 -0.00055 0.00007 -0.00047 1.97844 A20 1.88493 0.00002 0.00005 -0.00035 -0.00031 1.88462 A21 1.92427 0.00003 0.00142 0.00015 0.00156 1.92583 A22 1.90817 0.00005 0.00038 0.00091 0.00128 1.90945 A23 1.85103 -0.00011 -0.00104 -0.00102 -0.00206 1.84898 A24 3.86384 0.00000 -0.00050 -0.00028 -0.00078 3.86307 A25 4.16104 -0.00002 0.00071 0.00002 0.00073 4.16177 D1 -0.00814 -0.00001 -0.00104 0.00053 -0.00050 -0.00864 D2 -3.11658 -0.00001 0.00029 -0.00117 -0.00088 -3.11746 D3 3.13634 -0.00001 -0.00081 -0.00034 -0.00115 3.13519 D4 0.02790 -0.00002 0.00052 -0.00205 -0.00153 0.02637 D5 0.19080 -0.00003 0.00147 -0.00108 0.00038 0.19118 D6 -2.95483 0.00002 0.00157 0.00086 0.00242 -2.95241 D7 -2.95353 -0.00002 0.00125 -0.00025 0.00100 -2.95253 D8 0.18403 0.00002 0.00135 0.00169 0.00304 0.18707 D9 -2.55446 -0.00004 -0.00253 -0.00013 -0.00267 -2.55713 D10 1.71441 0.00006 -0.00216 0.00051 -0.00165 1.71276 D11 -0.40673 0.00000 -0.00293 0.00086 -0.00207 -0.40880 D12 0.61820 -0.00004 -0.00130 -0.00174 -0.00304 0.61516 D13 -1.39611 0.00005 -0.00092 -0.00109 -0.00201 -1.39812 D14 2.76594 0.00000 -0.00169 -0.00075 -0.00244 2.76350 D15 3.13641 -0.00003 -0.00009 -0.00118 -0.00127 3.13513 D16 0.02792 -0.00003 -0.00052 -0.00014 -0.00066 0.02726 D17 -0.00945 0.00002 0.00001 0.00087 0.00088 -0.00856 D18 -3.11794 0.00002 -0.00041 0.00191 0.00150 -3.11644 D19 -0.40672 0.00002 -0.00198 -0.00097 -0.00295 -0.40967 D20 1.71543 0.00004 -0.00269 -0.00099 -0.00368 1.71174 D21 -2.55263 -0.00006 -0.00315 -0.00232 -0.00547 -2.55810 D22 2.76589 0.00002 -0.00239 0.00000 -0.00239 2.76350 D23 -1.39515 0.00005 -0.00310 -0.00002 -0.00312 -1.39827 D24 0.61998 -0.00006 -0.00356 -0.00135 -0.00491 0.61507 D25 0.56661 -0.00001 0.00351 0.00071 0.00422 0.57083 D26 2.72137 0.00006 0.00524 0.00164 0.00688 2.72825 D27 2.72354 0.00000 0.00349 0.00115 0.00464 2.72818 D28 -1.40488 0.00007 0.00522 0.00207 0.00730 -1.39758 D29 -1.53950 -0.00004 0.00312 0.00108 0.00419 -1.53531 D30 0.61526 0.00003 0.00485 0.00200 0.00686 0.62212 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007905 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.244300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792287 4.332251 -2.598693 2 1 0 -3.658575 3.387849 -3.120483 3 6 0 -2.864828 4.832044 -1.767022 4 1 0 -1.929745 4.317796 -1.560913 5 6 0 -5.042837 5.055058 -2.842029 6 1 0 -5.825196 4.521589 -3.376083 7 6 0 -5.196397 6.318066 -2.414381 8 1 0 -6.108974 6.883537 -2.583973 9 6 0 -3.073927 6.122823 -1.028304 10 1 0 -2.112011 6.657559 -0.907901 11 1 0 -3.417878 5.877791 0.000410 12 6 0 -4.096614 7.055273 -1.705513 13 1 0 -3.578094 7.697424 -2.450586 14 1 0 -4.520349 7.746182 -0.951186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087216 0.000000 3 C 1.342255 2.132507 0.000000 4 H 2.132196 2.507172 1.086882 0.000000 5 C 1.464766 2.184790 2.439077 3.446180 0.000000 6 H 2.184698 2.458647 3.383672 4.302431 1.087147 7 C 2.439048 3.383733 2.839639 3.924348 1.342257 8 H 3.446203 4.302573 3.924349 5.009555 2.132270 9 C 2.487632 3.492723 1.501845 2.202487 2.882070 10 H 3.330039 4.240092 2.153446 2.436009 3.859871 11 H 3.047000 3.999715 2.126798 2.661927 3.375921 12 C 2.881880 3.955252 2.542406 3.494283 2.487543 13 H 3.375234 4.362072 3.030909 3.863995 3.046440 14 H 3.859958 4.944044 3.449426 4.340142 3.330229 6 7 8 9 10 6 H 0.000000 7 C 2.132508 0.000000 8 H 2.507342 1.086884 0.000000 9 C 3.955439 2.542480 3.494325 0.000000 10 H 4.943889 3.449373 4.340046 1.107124 0.000000 11 H 4.362931 3.031202 3.864267 1.112023 1.771541 12 C 3.492614 1.501829 2.202449 1.540767 2.175549 13 H 3.998992 2.126697 2.661871 2.180926 2.368670 14 H 4.240371 2.153484 2.435956 2.175632 2.643306 11 12 13 14 11 H 0.000000 12 C 2.181128 0.000000 13 H 3.056814 1.111914 0.000000 14 H 2.368937 1.107211 1.771559 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 -1.270497 -0.729029 -0.080749 2 1 0 -2.234368 -1.210189 -0.227299 3 6 0 -0.119655 -1.419084 -0.048580 4 1 0 -0.085349 -2.499765 -0.159327 5 6 0 -1.271833 0.726813 0.080683 6 1 0 -2.236601 1.206178 0.226697 7 6 0 -0.122182 1.418877 0.048985 8 1 0 -0.089678 2.499621 0.159677 9 6 0 1.202838 -0.746772 0.184970 10 1 0 2.002663 -1.264413 -0.378990 11 1 0 1.462383 -0.863880 1.259920 12 6 0 1.201367 0.748882 -0.185137 13 1 0 1.460118 0.866273 -1.260135 14 1 0 2.000603 1.268054 0.378423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832776 5.0088754 2.6465533 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 132.9130361581 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000120 -0.000034 0.001278 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462922389E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000060333 -0.000029746 0.000018036 2 1 -0.000012340 0.000017262 0.000009513 3 6 0.000058696 0.000031218 -0.000001433 4 1 -0.000005322 0.000000679 0.000001745 5 6 0.000059851 -0.000012657 -0.000040924 6 1 -0.000014374 -0.000012639 0.000006928 7 6 -0.000004227 0.000049862 -0.000012287 8 1 -0.000002292 -0.000016535 0.000010187 9 6 -0.000138177 -0.000025674 -0.000069063 10 1 0.000066620 0.000018013 0.000038031 11 1 0.000027943 0.000000614 0.000015156 12 6 0.000033221 -0.000130349 0.000057687 13 1 -0.000000657 0.000066745 -0.000033532 14 1 -0.000008608 0.000043207 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138177 RMS 0.000043479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070719 RMS 0.000017400 Search for a local minimum. Step number 19 out of a maximum of 79 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 19 DE= -1.35D-06 DEPred=-1.24D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 4.6604D+00 5.7915D-02 Trust test= 1.08D+00 RLast= 1.93D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00110 0.00587 0.01094 0.01579 0.01829 Eigenvalues --- 0.02211 0.02545 0.03330 0.04355 0.04974 Eigenvalues --- 0.05937 0.07443 0.09979 0.10456 0.11947 Eigenvalues --- 0.15933 0.16011 0.16081 0.16128 0.19474 Eigenvalues --- 0.20634 0.21759 0.26820 0.30393 0.32182 Eigenvalues --- 0.35162 0.36543 0.36867 0.37146 0.37273 Eigenvalues --- 0.37381 0.37958 0.39630 0.41747 0.53439 Eigenvalues --- 0.58871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.54801322D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92895 0.19481 -0.18228 0.00598 0.05254 Iteration 1 RMS(Cart)= 0.00066819 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 -0.00002 0.00000 -0.00005 -0.00006 2.05449 R2 2.53649 0.00003 -0.00001 0.00006 0.00004 2.53654 R3 2.76801 -0.00003 -0.00003 -0.00009 -0.00013 2.76788 R4 2.05391 0.00000 -0.00001 0.00000 -0.00001 2.05390 R5 2.83808 -0.00001 0.00012 -0.00017 -0.00004 2.83803 R6 2.05441 0.00001 0.00005 0.00002 0.00007 2.05448 R7 2.53650 0.00002 0.00001 -0.00001 0.00000 2.53650 R8 2.05391 -0.00001 0.00001 -0.00003 -0.00003 2.05389 R9 2.83804 0.00000 0.00000 -0.00004 -0.00004 2.83800 R10 2.09216 0.00007 0.00012 0.00011 0.00023 2.09239 R11 2.10142 0.00001 0.00003 0.00002 0.00006 2.10147 R12 2.91163 -0.00002 -0.00004 -0.00015 -0.00019 2.91144 R13 2.10121 0.00006 0.00019 0.00009 0.00028 2.10149 R14 2.09233 0.00003 -0.00002 0.00006 0.00005 2.09237 A1 2.13629 0.00001 0.00000 0.00004 0.00004 2.13633 A2 2.04195 -0.00001 0.00003 -0.00008 -0.00006 2.04189 A3 2.10495 0.00000 -0.00003 0.00004 0.00001 2.10496 A4 2.13624 0.00001 0.00003 0.00002 0.00004 2.13628 A5 2.12773 -0.00001 0.00007 -0.00007 0.00001 2.12775 A6 2.01879 0.00001 -0.00011 0.00004 -0.00007 2.01871 A7 2.04189 0.00000 -0.00010 0.00002 -0.00008 2.04181 A8 2.10490 0.00000 0.00015 -0.00002 0.00013 2.10503 A9 2.13639 0.00000 -0.00006 0.00001 -0.00005 2.13633 A10 2.13636 -0.00001 0.00003 -0.00007 -0.00004 2.13632 A11 2.12762 0.00000 0.00011 -0.00004 0.00008 2.12771 A12 2.01875 0.00001 -0.00013 0.00010 -0.00004 2.01871 A13 1.92585 -0.00001 -0.00003 -0.00005 -0.00008 1.92577 A14 1.88463 -0.00001 -0.00008 0.00003 -0.00006 1.88457 A15 1.97834 0.00001 0.00027 -0.00004 0.00024 1.97858 A16 1.84893 -0.00002 -0.00026 -0.00019 -0.00044 1.84848 A17 1.90942 0.00001 -0.00011 0.00025 0.00013 1.90955 A18 1.91203 0.00001 0.00018 -0.00001 0.00016 1.91219 A19 1.97844 0.00000 0.00019 -0.00002 0.00019 1.97864 A20 1.88462 -0.00001 0.00004 -0.00009 -0.00006 1.88456 A21 1.92583 0.00000 0.00014 -0.00014 0.00000 1.92583 A22 1.90945 0.00001 -0.00006 0.00020 0.00014 1.90959 A23 1.84898 -0.00003 -0.00038 -0.00021 -0.00058 1.84840 A24 3.86307 -0.00001 0.00023 -0.00011 0.00013 3.86320 A25 4.16177 -0.00002 -0.00018 -0.00023 -0.00041 4.16136 D1 -0.00864 0.00000 -0.00011 -0.00017 -0.00028 -0.00892 D2 -3.11746 0.00001 0.00018 0.00026 0.00044 -3.11702 D3 3.13519 0.00000 0.00005 0.00023 0.00028 3.13547 D4 0.02637 0.00002 0.00034 0.00066 0.00100 0.02738 D5 0.19118 0.00001 -0.00020 0.00013 -0.00007 0.19111 D6 -2.95241 -0.00001 -0.00050 -0.00015 -0.00065 -2.95306 D7 -2.95253 0.00000 -0.00035 -0.00026 -0.00061 -2.95314 D8 0.18707 -0.00002 -0.00066 -0.00053 -0.00119 0.18588 D9 -2.55713 -0.00002 0.00076 -0.00086 -0.00010 -2.55723 D10 1.71276 0.00001 0.00113 -0.00063 0.00051 1.71327 D11 -0.40880 -0.00001 0.00079 -0.00060 0.00019 -0.40861 D12 0.61516 -0.00001 0.00104 -0.00046 0.00058 0.61574 D13 -1.39812 0.00002 0.00140 -0.00022 0.00118 -1.39694 D14 2.76350 0.00000 0.00106 -0.00020 0.00086 2.76436 D15 3.13513 0.00002 -0.00003 0.00038 0.00035 3.13548 D16 0.02726 0.00001 -0.00030 0.00034 0.00003 0.02729 D17 -0.00856 0.00000 -0.00035 0.00009 -0.00026 -0.00882 D18 -3.11644 -0.00001 -0.00063 0.00005 -0.00058 -3.11702 D19 -0.40967 0.00001 0.00142 -0.00029 0.00113 -0.40855 D20 1.71174 0.00003 0.00160 -0.00006 0.00154 1.71328 D21 -2.55810 -0.00001 0.00125 -0.00044 0.00081 -2.55730 D22 2.76350 -0.00001 0.00115 -0.00032 0.00083 2.76433 D23 -1.39827 0.00002 0.00134 -0.00010 0.00124 -1.39702 D24 0.61507 -0.00002 0.00098 -0.00047 0.00051 0.61558 D25 0.57083 0.00000 -0.00159 0.00039 -0.00120 0.56963 D26 2.72825 0.00000 -0.00132 0.00036 -0.00096 2.72729 D27 2.72818 0.00000 -0.00152 0.00049 -0.00103 2.72715 D28 -1.39758 0.00001 -0.00124 0.00045 -0.00079 -1.39837 D29 -1.53531 -0.00001 -0.00180 0.00040 -0.00140 -1.53671 D30 0.62212 0.00000 -0.00152 0.00036 -0.00116 0.62095 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-1.159090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792538 4.331925 -2.598379 2 1 0 -3.659142 3.387256 -3.119706 3 6 0 -2.864818 4.831988 -1.767126 4 1 0 -1.929895 4.317585 -1.560695 5 6 0 -5.042643 5.055128 -2.842408 6 1 0 -5.825024 4.521690 -3.376535 7 6 0 -5.196218 6.318152 -2.414803 8 1 0 -6.108687 6.883674 -2.584716 9 6 0 -3.073751 6.122887 -1.028618 10 1 0 -2.111668 6.657668 -0.908611 11 1 0 -3.416815 5.877965 0.000449 12 6 0 -4.096826 7.055197 -1.705207 13 1 0 -3.578735 7.698571 -2.449744 14 1 0 -4.520951 7.745556 -0.950559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 C 1.342277 2.132527 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446151 0.000000 6 H 2.184614 2.458444 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839647 3.924364 1.342259 8 H 3.446181 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492708 1.501821 2.202414 2.882097 10 H 3.330123 4.240190 2.153460 2.436030 3.859834 11 H 3.047181 3.999715 2.126756 2.661370 3.376717 12 C 2.882110 3.955523 2.542506 3.494423 2.487584 13 H 3.376701 4.363800 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330114 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107246 0.000000 11 H 4.363825 3.032076 3.865320 1.112052 1.771365 12 C 3.492659 1.501807 2.202394 1.540668 2.175649 13 H 3.999666 2.126742 2.661378 2.181143 2.368724 14 H 4.240198 2.153481 2.436024 2.175669 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056840 1.112062 0.000000 14 H 2.368846 1.107236 1.771309 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 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833645 5.0087086 2.6463063 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 132.9116073683 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000016 0.000493 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461713820E-01 A.U. after 8 cycles NFock= 7 Conv=0.62D-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 0.000016663 0.000010756 -0.000008090 2 1 -0.000003371 -0.000000383 0.000008119 3 6 0.000008456 -0.000005899 0.000025464 4 1 -0.000000881 -0.000000337 -0.000009865 5 6 -0.000013653 -0.000025724 -0.000003231 6 1 -0.000001621 0.000004538 -0.000005665 7 6 0.000001673 0.000031879 0.000006673 8 1 -0.000006818 -0.000007657 -0.000000403 9 6 -0.000047142 -0.000001585 -0.000029886 10 1 0.000021356 0.000005359 0.000011659 11 1 0.000007126 0.000000376 -0.000000868 12 6 0.000039747 -0.000032320 -0.000009032 13 1 -0.000007194 0.000002303 0.000001169 14 1 -0.000014342 0.000018696 0.000013957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047142 RMS 0.000016019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026664 RMS 0.000006534 Search for a local minimum. Step number 20 out of a maximum of 79 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 19 20 DE= -1.21D-07 DEPred=-1.16D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.71D-03 DXMaxT set to 2.77D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00118 0.00583 0.01099 0.01700 0.01829 Eigenvalues --- 0.02430 0.02621 0.03451 0.04349 0.04485 Eigenvalues --- 0.05914 0.07408 0.09834 0.10335 0.11949 Eigenvalues --- 0.15970 0.16007 0.16055 0.16256 0.19411 Eigenvalues --- 0.20546 0.21954 0.27089 0.30476 0.31887 Eigenvalues --- 0.35176 0.36089 0.36772 0.37129 0.37241 Eigenvalues --- 0.37332 0.37799 0.39647 0.41759 0.53760 Eigenvalues --- 0.58620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.15987686D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04935 -0.01261 -0.06372 0.02942 -0.00244 Iteration 1 RMS(Cart)= 0.00006595 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00000 -0.00001 -0.00001 -0.00001 2.05447 R2 2.53654 0.00000 0.00000 0.00000 0.00001 2.53654 R3 2.76788 0.00001 -0.00001 0.00004 0.00003 2.76790 R4 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R5 2.83803 -0.00001 -0.00001 -0.00002 -0.00003 2.83800 R6 2.05448 0.00000 0.00001 0.00000 0.00001 2.05449 R7 2.53650 0.00002 0.00000 0.00003 0.00003 2.53653 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R9 2.83800 0.00000 -0.00001 0.00000 0.00000 2.83800 R10 2.09239 0.00002 0.00002 0.00005 0.00007 2.09246 R11 2.10147 0.00000 0.00001 0.00000 0.00000 2.10148 R12 2.91144 -0.00001 -0.00002 -0.00006 -0.00008 2.91136 R13 2.10149 0.00000 0.00003 -0.00001 0.00002 2.10151 R14 2.09237 0.00003 0.00000 0.00006 0.00006 2.09243 A1 2.13633 0.00000 0.00001 -0.00001 -0.00001 2.13633 A2 2.04189 0.00000 0.00000 -0.00001 -0.00001 2.04188 A3 2.10496 0.00001 0.00000 0.00002 0.00001 2.10498 A4 2.13628 0.00000 0.00001 -0.00002 -0.00001 2.13627 A5 2.12775 -0.00001 0.00000 -0.00005 -0.00005 2.12770 A6 2.01871 0.00001 -0.00001 0.00007 0.00006 2.01877 A7 2.04181 0.00001 -0.00001 0.00004 0.00003 2.04185 A8 2.10503 -0.00001 0.00001 -0.00003 -0.00002 2.10502 A9 2.13633 0.00000 0.00000 -0.00001 -0.00002 2.13632 A10 2.13632 -0.00001 0.00000 -0.00004 -0.00004 2.13629 A11 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A12 2.01871 0.00001 0.00000 0.00007 0.00007 2.01878 A13 1.92577 -0.00001 -0.00001 0.00002 0.00000 1.92578 A14 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88454 A15 1.97858 0.00001 0.00001 0.00002 0.00004 1.97862 A16 1.84848 0.00000 -0.00004 -0.00008 -0.00012 1.84836 A17 1.90955 0.00000 0.00003 0.00001 0.00005 1.90960 A18 1.91219 0.00000 0.00001 0.00004 0.00005 1.91224 A19 1.97864 0.00000 0.00002 -0.00002 -0.00001 1.97863 A20 1.88456 0.00000 -0.00001 0.00000 -0.00001 1.88455 A21 1.92583 -0.00001 -0.00001 -0.00001 -0.00002 1.92580 A22 1.90959 0.00000 0.00003 0.00000 0.00003 1.90963 A23 1.84840 0.00000 -0.00006 -0.00002 -0.00009 1.84831 A24 3.86320 0.00000 0.00000 -0.00002 -0.00002 3.86318 A25 4.16136 0.00000 -0.00004 -0.00006 -0.00010 4.16126 D1 -0.00892 0.00000 0.00001 0.00029 0.00030 -0.00862 D2 -3.11702 0.00000 0.00003 0.00009 0.00012 -3.11689 D3 3.13547 0.00000 -0.00004 0.00014 0.00010 3.13557 D4 0.02738 0.00000 -0.00001 -0.00007 -0.00008 0.02730 D5 0.19111 -0.00001 -0.00015 -0.00004 -0.00019 0.19091 D6 -2.95306 0.00000 -0.00003 -0.00006 -0.00009 -2.95315 D7 -2.95314 0.00000 -0.00010 0.00010 0.00000 -2.95314 D8 0.18588 0.00000 0.00002 0.00008 0.00010 0.18598 D9 -2.55723 0.00000 0.00000 -0.00012 -0.00012 -2.55735 D10 1.71327 0.00001 0.00006 -0.00002 0.00004 1.71331 D11 -0.40861 0.00000 0.00004 -0.00007 -0.00003 -0.40864 D12 0.61574 -0.00001 0.00002 -0.00031 -0.00028 0.61546 D13 -1.39694 0.00000 0.00008 -0.00021 -0.00013 -1.39707 D14 2.76436 0.00000 0.00007 -0.00026 -0.00019 2.76417 D15 3.13548 0.00000 -0.00009 0.00013 0.00004 3.13553 D16 0.02729 0.00000 -0.00006 0.00003 -0.00003 0.02726 D17 -0.00882 0.00000 0.00004 0.00011 0.00015 -0.00867 D18 -3.11702 0.00000 0.00007 0.00001 0.00008 -3.11693 D19 -0.40855 0.00000 0.00009 -0.00015 -0.00006 -0.40861 D20 1.71328 0.00000 0.00013 -0.00009 0.00004 1.71332 D21 -2.55730 0.00000 0.00004 -0.00012 -0.00009 -2.55738 D22 2.76433 0.00000 0.00011 -0.00024 -0.00013 2.76421 D23 -1.39702 0.00000 0.00015 -0.00019 -0.00003 -1.39705 D24 0.61558 0.00000 0.00007 -0.00022 -0.00015 0.61543 D25 0.56963 0.00000 -0.00007 0.00018 0.00011 0.56974 D26 2.72729 0.00000 -0.00005 0.00015 0.00010 2.72739 D27 2.72715 0.00000 -0.00006 0.00023 0.00017 2.72733 D28 -1.39837 0.00000 -0.00003 0.00020 0.00016 -1.39820 D29 -1.53671 0.00000 -0.00008 0.00017 0.00009 -1.53662 D30 0.62095 0.00000 -0.00006 0.00014 0.00008 0.62103 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-9.411141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1072 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4028 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.3998 -DE/DX = 0.0 ! ! A5 A(1,3,9) 121.911 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.6636 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9873 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6096 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.403 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4023 -DE/DX = 0.0 ! ! A11 A(5,7,12) 121.9087 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6636 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3386 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9781 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3644 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9102 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4094 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5605 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3675 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.9773 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3418 -DE/DX = 0.0 ! ! A22 A(9,12,14) 109.4116 -DE/DX = 0.0 ! ! A23 A(13,12,14) 105.9053 -DE/DX = 0.0 ! ! A24 L(9,12,13,7,-1) 221.3448 -DE/DX = 0.0 ! ! A25 L(9,12,13,7,-2) 238.4282 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.5112 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.5918 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.6494 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.5687 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 10.9496 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -169.1978 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.2026 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 10.6501 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -146.5185 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 98.1631 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -23.4117 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 35.2794 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -80.039 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 158.3862 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 179.6499 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.5637 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.5056 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -178.5918 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -23.4079 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 98.1638 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -146.5223 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 158.3847 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -80.0436 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 35.2703 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 32.6374 -DE/DX = 0.0 ! ! D26 D(3,9,12,14) 156.2624 -DE/DX = 0.0 ! ! D27 D(10,9,12,7) 156.2544 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) -80.1206 -DE/DX = 0.0 ! ! D29 D(11,9,12,7) -88.047 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) 35.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792538 4.331925 -2.598379 2 1 0 -3.659142 3.387256 -3.119706 3 6 0 -2.864818 4.831988 -1.767126 4 1 0 -1.929895 4.317585 -1.560695 5 6 0 -5.042643 5.055128 -2.842408 6 1 0 -5.825024 4.521690 -3.376535 7 6 0 -5.196218 6.318152 -2.414803 8 1 0 -6.108687 6.883674 -2.584716 9 6 0 -3.073751 6.122887 -1.028618 10 1 0 -2.111668 6.657668 -0.908611 11 1 0 -3.416815 5.877965 0.000449 12 6 0 -4.096826 7.055197 -1.705207 13 1 0 -3.578735 7.698571 -2.449744 14 1 0 -4.520951 7.745556 -0.950559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 C 1.342277 2.132527 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446151 0.000000 6 H 2.184614 2.458444 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839647 3.924364 1.342259 8 H 3.446181 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492708 1.501821 2.202414 2.882097 10 H 3.330123 4.240190 2.153460 2.436030 3.859834 11 H 3.047181 3.999715 2.126756 2.661370 3.376717 12 C 2.882110 3.955523 2.542506 3.494423 2.487584 13 H 3.376701 4.363800 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330114 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107246 0.000000 11 H 4.363825 3.032076 3.865320 1.112052 1.771365 12 C 3.492659 1.501807 2.202394 1.540668 2.175649 13 H 3.999666 2.126742 2.661378 2.181143 2.368724 14 H 4.240198 2.153481 2.436024 2.175669 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056840 1.112062 0.000000 14 H 2.368846 1.107236 1.771309 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 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833645 5.0087086 2.6463063 ********************************************************************** 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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14674 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130149 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866056 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 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 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856211 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257091 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 0.856213 0.000000 14 H 0.000000 0.865046 Mulliken charges: 1 1 C -0.166902 2 H 0.141450 3 C -0.130149 4 H 0.133944 5 C -0.166899 6 H 0.141445 7 C -0.130146 8 H 0.133948 9 C -0.257080 10 H 0.134954 11 H 0.143789 12 C -0.257091 13 H 0.143787 14 H 0.134954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025453 3 C 0.003795 5 C -0.025454 7 C 0.003802 9 C 0.021662 12 C 0.021649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= -0.0001 Z= -0.0001 Tot= 0.7502 N-N= 1.329116073683D+02 E-N=-2.262875753154D+02 KE=-1.967732710680D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H8|YRT13|16-Oct-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.7925375195,4.3319246929,-2.5983786055|H,-3.65914191 82,3.3872562327,-3.1197058181|C,-2.8648181211,4.8319879314,-1.76712627 3|H,-1.929894895,4.3175852113,-1.5606949979|C,-5.0426431522,5.05512782 65,-2.8424082902|H,-5.8250240838,4.5216897536,-3.3765347455|C,-5.19621 82389,6.3181515265,-2.4148031248|H,-6.10868712,6.8836739777,-2.5847155 72|C,-3.0737505717,6.1228871654,-1.0286182385|H,-2.1116684683,6.657668 1469,-0.9086107659|H,-3.4168153723,5.8779649804,0.0004492001|C,-4.0968 262237,7.0551973497,-1.705207285|H,-3.5787350543,7.698570762,-2.449743 8442|H,-4.5209513111,7.7455560931,-0.9505590097||Version=EM64W-G09RevD .01|State=1-A|HF=0.0310462|RMSD=6.224e-009|RMSF=1.602e-005|Dipole=0.09 93523,0.2261879,0.1614698|PG=C01 [X(C6H8)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 16:26:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7925375195,4.3319246929,-2.5983786055 H,0,-3.6591419182,3.3872562327,-3.1197058181 C,0,-2.8648181211,4.8319879314,-1.767126273 H,0,-1.929894895,4.3175852113,-1.5606949979 C,0,-5.0426431522,5.0551278265,-2.8424082902 H,0,-5.8250240838,4.5216897536,-3.3765347455 C,0,-5.1962182389,6.3181515265,-2.4148031248 H,0,-6.10868712,6.8836739777,-2.584715572 C,0,-3.0737505717,6.1228871654,-1.0286182385 H,0,-2.1116684683,6.6576681469,-0.9086107659 H,0,-3.4168153723,5.8779649804,0.0004492001 C,0,-4.0968262237,7.0551973497,-1.705207285 H,0,-3.5787350543,7.698570762,-2.4497438442 H,0,-4.5209513111,7.7455560931,-0.9505590097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4647 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1121 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5407 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1072 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.4028 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9916 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.6054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.3998 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 121.911 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 115.6636 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.9873 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.6096 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.403 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.4023 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 121.9087 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.6636 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.3386 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.9781 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.3644 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9102 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4094 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5605 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 113.3675 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 107.9773 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 110.3418 calculate D2E/DX2 analytically ! ! A22 A(9,12,14) 109.4116 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 105.9053 calculate D2E/DX2 analytically ! ! A24 L(9,12,13,7,-1) 221.3448 calculate D2E/DX2 analytically ! ! A25 L(9,12,13,7,-2) 238.4282 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.5112 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -178.5918 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.6494 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) 1.5687 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 10.9496 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -169.1978 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -169.2026 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 10.6501 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) -146.5185 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) 98.1631 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) -23.4117 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) 35.2794 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) -80.039 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) 158.3862 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 179.6499 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) 1.5637 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.5056 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -178.5918 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) -23.4079 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 98.1638 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -146.5223 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) 158.3847 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -80.0436 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) 35.2703 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) 32.6374 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,14) 156.2624 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,7) 156.2544 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,14) -80.1206 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,7) -88.047 calculate D2E/DX2 analytically ! ! D30 D(11,9,12,14) 35.578 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 -3.792538 4.331925 -2.598379 2 1 0 -3.659142 3.387256 -3.119706 3 6 0 -2.864818 4.831988 -1.767126 4 1 0 -1.929895 4.317585 -1.560695 5 6 0 -5.042643 5.055128 -2.842408 6 1 0 -5.825024 4.521690 -3.376535 7 6 0 -5.196218 6.318152 -2.414803 8 1 0 -6.108687 6.883674 -2.584716 9 6 0 -3.073751 6.122887 -1.028618 10 1 0 -2.111668 6.657668 -0.908611 11 1 0 -3.416815 5.877965 0.000449 12 6 0 -4.096826 7.055197 -1.705207 13 1 0 -3.578735 7.698571 -2.449744 14 1 0 -4.520951 7.745556 -0.950559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 C 1.342277 2.132527 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446151 0.000000 6 H 2.184614 2.458444 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839647 3.924364 1.342259 8 H 3.446181 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492708 1.501821 2.202414 2.882097 10 H 3.330123 4.240190 2.153460 2.436030 3.859834 11 H 3.047181 3.999715 2.126756 2.661370 3.376717 12 C 2.882110 3.955523 2.542506 3.494423 2.487584 13 H 3.376701 4.363800 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330114 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107246 0.000000 11 H 4.363825 3.032076 3.865320 1.112052 1.771365 12 C 3.492659 1.501807 2.202394 1.540668 2.175649 13 H 3.999666 2.126742 2.661378 2.181143 2.368724 14 H 4.240198 2.153481 2.436024 2.175669 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056840 1.112062 0.000000 14 H 2.368846 1.107236 1.771309 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 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833645 5.0087086 2.6463063 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 132.9116073683 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\yrt13\Desktop\Y3 TS\Cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461713821E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14674 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130149 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866056 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 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 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856211 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257091 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 0.856213 0.000000 14 H 0.000000 0.865046 Mulliken charges: 1 1 C -0.166902 2 H 0.141450 3 C -0.130149 4 H 0.133944 5 C -0.166899 6 H 0.141445 7 C -0.130146 8 H 0.133948 9 C -0.257080 10 H 0.134954 11 H 0.143789 12 C -0.257091 13 H 0.143787 14 H 0.134954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025453 3 C 0.003795 5 C -0.025454 7 C 0.003802 9 C 0.021662 12 C 0.021649 APT charges: 1 1 C -0.193161 2 H 0.161468 3 C -0.114418 4 H 0.156615 5 C -0.193147 6 H 0.161460 7 C -0.114419 8 H 0.156623 9 C -0.292197 10 H 0.140279 11 H 0.141418 12 C -0.292219 13 H 0.141416 14 H 0.140283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031693 3 C 0.042197 5 C -0.031687 7 C 0.042204 9 C -0.010500 12 C -0.010519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= -0.0001 Z= -0.0001 Tot= 0.7502 N-N= 1.329116073683D+02 E-N=-2.262875753147D+02 KE=-1.967732710723D+01 Exact polarizability: 58.330 0.000 57.141 -0.001 0.108 20.315 Approx polarizability: 45.760 0.000 38.547 -0.001 0.676 13.666 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 --- -2.9689 -2.2262 -1.9987 0.0090 0.0579 0.3626 Low frequencies --- 120.0950 268.2070 437.7619 Diagonal vibrational polarizability: 2.9441524 2.0000105 7.3823674 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 -- 120.0950 268.2070 437.7619 Red. masses -- 1.7158 2.1101 1.9537 Frc consts -- 0.0146 0.0894 0.2206 IR Inten -- 0.4874 0.3593 0.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 -0.01 -0.02 0.17 2 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 -0.04 -0.08 0.55 3 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 0.01 -0.12 4 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 0.03 0.02 -0.21 5 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 -0.01 0.02 -0.17 6 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 -0.04 0.08 -0.55 7 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 -0.01 0.12 8 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 0.03 -0.02 0.21 9 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 10 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 0.12 0.01 0.18 11 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 -0.21 0.04 0.06 12 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 -0.21 -0.04 -0.06 14 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.9115 550.5244 711.5765 Red. masses -- 3.7273 5.9370 1.3252 Frc consts -- 0.5357 1.0601 0.3953 IR Inten -- 7.3203 0.5001 88.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.03 -0.01 0.07 0.05 -0.02 2 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 0.06 -0.01 0.26 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 0.03 -0.03 -0.01 4 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 -0.08 -0.07 0.36 5 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 -0.07 0.05 -0.02 6 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 -0.06 -0.01 0.26 7 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 -0.03 -0.03 -0.01 8 1 0.05 0.06 -0.26 0.06 -0.36 0.12 0.08 -0.07 0.36 9 6 0.17 -0.17 0.06 0.19 0.05 0.04 0.01 -0.03 -0.06 10 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 0.19 -0.10 0.30 11 1 0.34 -0.31 -0.02 0.23 0.01 0.02 -0.30 0.19 0.07 12 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 -0.01 -0.03 -0.06 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 0.30 0.19 0.07 14 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 -0.19 -0.10 0.30 7 8 9 A A A Frequencies -- 794.9087 824.6442 897.4884 Red. masses -- 1.4093 1.2475 3.1174 Frc consts -- 0.5247 0.4998 1.4794 IR Inten -- 37.9583 1.2220 2.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 1 -0.10 -0.10 0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 3 6 0.00 0.06 -0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 1 0.01 0.02 0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 5 6 0.05 -0.03 -0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 6 1 0.10 -0.10 0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 7 6 0.00 0.06 -0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 8 1 -0.01 0.02 0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 9 6 0.03 -0.01 0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 10 1 -0.02 0.09 -0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 11 1 0.11 -0.26 -0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 12 6 -0.03 -0.01 0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 13 1 -0.11 -0.26 -0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 0.02 0.09 -0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3632 952.7183 977.6330 Red. masses -- 1.3629 1.6767 2.3252 Frc consts -- 0.7237 0.8967 1.3094 IR Inten -- 0.9259 1.0233 6.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 -0.03 -0.02 0.12 0.03 -0.01 0.10 2 1 0.03 0.06 -0.43 0.02 0.07 -0.57 0.13 -0.05 -0.39 3 6 0.01 0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 -0.06 4 1 -0.03 -0.04 0.50 -0.12 -0.04 0.03 0.26 0.05 0.29 5 6 0.02 -0.01 0.08 -0.03 0.02 -0.12 0.03 0.01 -0.10 6 1 -0.03 0.06 -0.43 0.02 -0.07 0.57 0.13 0.05 0.39 7 6 -0.01 0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 0.06 8 1 0.03 -0.04 0.50 -0.12 0.04 -0.03 0.26 -0.05 -0.29 9 6 0.00 0.00 0.01 0.07 -0.06 -0.06 -0.13 0.13 -0.01 10 1 0.03 0.09 -0.04 0.19 -0.09 0.19 -0.12 0.24 -0.17 11 1 -0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 12 6 0.00 0.00 0.01 0.07 0.06 0.06 -0.13 -0.13 0.01 13 1 0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 14 1 -0.03 0.09 -0.04 0.19 0.09 -0.19 -0.12 -0.24 0.17 13 14 15 A A A Frequencies -- 1034.0950 1045.0659 1076.0849 Red. masses -- 2.1964 1.7767 2.4797 Frc consts -- 1.3838 1.1433 1.6917 IR Inten -- 1.4523 13.8509 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 2 1 0.05 -0.11 0.08 -0.22 0.35 0.02 0.08 0.23 0.01 3 6 0.02 0.03 0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 4 1 0.21 0.08 -0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 5 6 0.01 0.00 0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 6 1 0.05 0.11 -0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 7 6 0.02 -0.03 -0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 8 1 0.21 -0.08 0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 9 6 -0.04 0.06 -0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 10 1 0.22 0.14 0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 11 1 -0.40 0.09 -0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 12 6 -0.04 -0.06 0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 13 1 -0.40 -0.09 0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 14 1 0.22 -0.14 -0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.1372 1146.9490 1174.0311 Red. masses -- 1.1553 1.1384 1.2088 Frc consts -- 0.8724 0.8824 0.9816 IR Inten -- 5.2751 2.0226 0.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 2 1 -0.05 0.08 0.02 0.05 -0.13 -0.01 -0.28 0.57 0.03 3 6 0.00 -0.02 -0.06 0.01 0.00 0.02 -0.04 -0.01 0.00 4 1 -0.04 -0.03 0.11 -0.09 0.00 -0.01 0.09 0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 6 1 0.05 0.08 0.02 0.05 0.13 0.01 -0.28 -0.57 -0.03 7 6 0.00 -0.02 -0.06 0.01 0.00 -0.02 -0.04 0.01 0.00 8 1 0.04 -0.03 0.11 -0.09 0.00 0.01 0.09 -0.01 0.00 9 6 0.02 0.00 0.05 0.00 -0.04 0.06 0.04 0.07 0.00 10 1 -0.21 -0.29 -0.02 0.24 0.44 -0.04 0.14 0.22 0.01 11 1 0.34 0.48 0.01 -0.11 -0.45 0.03 0.05 -0.03 -0.01 12 6 -0.02 0.00 0.05 0.00 0.04 -0.06 0.04 -0.07 0.00 13 1 -0.34 0.48 0.01 -0.11 0.45 -0.03 0.05 0.03 0.01 14 1 0.21 -0.29 -0.02 0.24 -0.44 0.04 0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5871 1210.6338 1262.3986 Red. masses -- 1.0215 1.0490 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1073 3.4163 16.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 1 0.57 0.01 0.05 -0.32 -0.02 -0.02 -0.04 -0.01 0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.16 0.33 0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 7 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 8 1 -0.57 0.01 0.05 -0.32 0.02 0.02 0.04 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 10 1 -0.05 -0.14 0.04 0.21 0.30 0.02 0.20 -0.10 0.43 11 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 0.43 -0.21 -0.16 12 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 13 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.16 14 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.44 22 23 24 A A A Frequencies -- 1266.2712 1301.5636 1311.5387 Red. masses -- 1.1003 2.5158 1.2958 Frc consts -- 1.0394 2.5111 1.3132 IR Inten -- 35.8332 11.1813 0.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 -0.01 2 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 -0.20 0.41 0.03 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 0.01 4 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 -0.40 0.00 -0.05 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.01 6 1 -0.02 -0.03 0.00 0.12 0.24 0.03 0.20 0.41 0.03 7 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 0.01 8 1 0.00 0.00 0.00 -0.41 0.06 0.06 0.40 0.00 -0.05 9 6 0.05 -0.03 0.02 0.10 0.23 0.00 0.01 0.04 -0.01 10 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 -0.14 -0.21 0.01 11 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 -0.11 -0.18 0.01 12 6 0.05 0.03 -0.02 0.10 -0.23 0.00 -0.01 0.04 -0.01 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 0.11 -0.18 0.01 14 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 0.14 -0.21 0.01 25 26 27 A A A Frequencies -- 1353.3937 1376.3591 1755.3014 Red. masses -- 1.9351 2.4284 9.2173 Frc consts -- 2.0883 2.7104 16.7324 IR Inten -- 16.8080 1.5728 4.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 0.31 -0.30 0.00 2 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 0.23 -0.04 0.02 3 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 -0.39 0.18 -0.02 4 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 0.18 0.03 5 6 0.02 0.04 0.00 0.02 -0.20 -0.02 0.31 0.30 0.00 6 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 0.22 0.04 -0.02 7 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 -0.39 -0.18 0.02 8 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 -0.18 -0.03 9 6 0.14 0.11 0.00 0.04 0.00 0.01 0.04 0.00 0.01 10 1 -0.20 -0.45 0.09 0.08 0.10 0.00 0.10 0.14 0.06 11 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 0.06 0.05 -0.04 12 6 -0.14 0.11 0.00 0.04 0.00 -0.01 0.04 0.00 -0.01 13 1 0.14 -0.31 0.01 0.06 -0.07 0.01 0.06 -0.05 0.04 14 1 0.20 -0.45 0.09 0.08 -0.10 0.00 0.10 -0.14 -0.06 28 29 30 A A A Frequencies -- 1776.8177 2657.5328 2676.0108 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8102 4.4838 4.5908 IR Inten -- 3.3370 1.7624 78.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 5 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 9 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 10 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.35 -0.23 -0.22 11 1 -0.05 -0.05 0.03 0.15 -0.06 0.53 -0.15 0.07 -0.49 12 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 13 1 0.05 -0.05 0.03 0.16 0.06 -0.53 0.15 0.07 -0.49 14 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.35 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1578 2738.1749 2748.4088 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6440 4.6198 4.7585 IR Inten -- 16.4872 55.0240 80.0507 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 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 -0.06 3 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.57 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.05 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 0.00 0.06 0.00 0.00 0.08 0.01 0.02 0.56 0.06 9 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.38 -0.24 -0.27 -0.39 0.25 0.28 -0.04 0.03 0.03 11 1 0.11 -0.04 0.47 -0.10 0.04 -0.42 0.00 0.00 -0.02 12 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 13 1 -0.11 -0.04 0.46 -0.10 -0.04 0.43 0.00 0.00 -0.02 14 1 -0.37 -0.24 -0.27 -0.40 -0.26 -0.29 0.04 0.03 0.03 34 35 36 A A A Frequencies -- 2751.9731 2759.9822 2769.1896 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0950 93.0648 68.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 2 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 1 -0.02 0.60 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 5 6 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 6 1 -0.31 0.15 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 7 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.03 -0.61 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.04 0.03 0.03 11 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.04 14 1 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 -0.03 ------------------- - 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 -- 355.02888 360.32066 681.98500 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08336 5.00871 2.64631 Zero-point vibrational energy 300516.8 (Joules/Mol) 71.82525 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.79 385.89 629.84 710.63 792.08 (Kelvin) 1023.80 1143.69 1186.48 1291.28 1365.92 1370.75 1406.59 1487.83 1503.61 1548.24 1628.89 1650.20 1689.17 1730.25 1741.83 1816.31 1821.88 1872.66 1887.01 1947.23 1980.27 2525.48 2556.44 3823.59 3850.18 3938.15 3939.62 3954.34 3959.47 3970.99 3984.24 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085827 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.322 8.547 Vibration 1 0.609 1.933 3.099 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332829D-39 -39.477779 -90.900946 Total V=0 0.148057D+14 13.170428 30.326032 Vib (Bot) 0.111792D-51 -51.951589 -119.622955 Vib (Bot) 1 0.170159D+01 0.230856 0.531566 Vib (Bot) 2 0.721225D+00 -0.141929 -0.326804 Vib (Bot) 3 0.395600D+00 -0.402744 -0.927351 Vib (Bot) 4 0.334552D+00 -0.475536 -1.094963 Vib (Bot) 5 0.284917D+00 -0.545282 -1.255559 Vib (V=0) 0.497300D+01 0.696618 1.604023 Vib (V=0) 1 0.227353D+01 0.356702 0.821336 Vib (V=0) 2 0.137759D+01 0.139120 0.320336 Vib (V=0) 3 0.113757D+01 0.055979 0.128897 Vib (V=0) 4 0.110160D+01 0.042025 0.096766 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105733D+06 5.024210 11.568672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016664 0.000010757 -0.000008092 2 1 -0.000003370 -0.000000383 0.000008118 3 6 0.000008455 -0.000005900 0.000025465 4 1 -0.000000881 -0.000000338 -0.000009865 5 6 -0.000013654 -0.000025724 -0.000003231 6 1 -0.000001620 0.000004539 -0.000005666 7 6 0.000001674 0.000031879 0.000006674 8 1 -0.000006818 -0.000007657 -0.000000403 9 6 -0.000047142 -0.000001585 -0.000029886 10 1 0.000021356 0.000005359 0.000011659 11 1 0.000007126 0.000000376 -0.000000868 12 6 0.000039746 -0.000032321 -0.000009031 13 1 -0.000007194 0.000002303 0.000001169 14 1 -0.000014342 0.000018696 0.000013958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047142 RMS 0.000016019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026663 RMS 0.000006534 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 --- 0.00123 0.00605 0.00999 0.01699 0.01945 Eigenvalues --- 0.02653 0.02717 0.03328 0.03882 0.04028 Eigenvalues --- 0.04571 0.07655 0.08218 0.09256 0.09649 Eigenvalues --- 0.10350 0.10575 0.10738 0.10909 0.14323 Eigenvalues --- 0.14485 0.15373 0.24700 0.25230 0.25374 Eigenvalues --- 0.25442 0.26478 0.27424 0.27765 0.28134 Eigenvalues --- 0.34299 0.37413 0.39343 0.42064 0.67377 Eigenvalues --- 0.72892 Angle between quadratic step and forces= 63.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010758 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05447 R2 2.53654 0.00000 0.00000 0.00001 0.00001 2.53654 R3 2.76788 0.00001 0.00000 0.00002 0.00002 2.76790 R4 2.05390 0.00000 0.00000 -0.00002 -0.00002 2.05388 R5 2.83803 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R6 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 R7 2.53650 0.00002 0.00000 0.00004 0.00004 2.53654 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R9 2.83800 0.00000 0.00000 0.00001 0.00001 2.83801 R10 2.09239 0.00002 0.00000 0.00010 0.00010 2.09249 R11 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R12 2.91144 -0.00001 0.00000 -0.00011 -0.00011 2.91133 R13 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R14 2.09237 0.00003 0.00000 0.00012 0.00012 2.09249 A1 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A2 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 A3 2.10496 0.00001 0.00000 0.00003 0.00003 2.10500 A4 2.13628 0.00000 0.00000 -0.00003 -0.00003 2.13625 A5 2.12775 -0.00001 0.00000 -0.00007 -0.00007 2.12768 A6 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A7 2.04181 0.00001 0.00000 0.00006 0.00006 2.04187 A8 2.10503 -0.00001 0.00000 -0.00004 -0.00004 2.10500 A9 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A10 2.13632 -0.00001 0.00000 -0.00007 -0.00007 2.13625 A11 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A12 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A13 1.92577 -0.00001 0.00000 0.00000 0.00000 1.92577 A14 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A15 1.97858 0.00001 0.00000 0.00003 0.00003 1.97862 A16 1.84848 0.00000 0.00000 -0.00016 -0.00016 1.84832 A17 1.90955 0.00000 0.00000 0.00009 0.00009 1.90965 A18 1.91219 0.00000 0.00000 0.00005 0.00005 1.91224 A19 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A20 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92583 -0.00001 0.00000 -0.00006 -0.00006 1.92577 A22 1.90959 0.00000 0.00000 0.00005 0.00005 1.90965 A23 1.84840 0.00000 0.00000 -0.00007 -0.00007 1.84832 A24 3.86320 0.00000 0.00000 -0.00003 -0.00003 3.86316 A25 4.16136 0.00000 0.00000 -0.00012 -0.00012 4.16124 D1 -0.00892 0.00000 0.00000 0.00034 0.00034 -0.00858 D2 -3.11702 0.00000 0.00000 0.00016 0.00016 -3.11686 D3 3.13547 0.00000 0.00000 0.00012 0.00012 3.13560 D4 0.02738 0.00000 0.00000 -0.00006 -0.00006 0.02732 D5 0.19111 -0.00001 0.00000 -0.00025 -0.00025 0.19086 D6 -2.95306 0.00000 0.00000 -0.00012 -0.00012 -2.95318 D7 -2.95314 0.00000 0.00000 -0.00004 -0.00004 -2.95318 D8 0.18588 0.00000 0.00000 0.00008 0.00008 0.18596 D9 -2.55723 0.00000 0.00000 -0.00023 -0.00023 -2.55746 D10 1.71327 0.00001 0.00000 -0.00003 -0.00003 1.71324 D11 -0.40861 0.00000 0.00000 -0.00009 -0.00009 -0.40870 D12 0.61574 -0.00001 0.00000 -0.00040 -0.00040 0.61534 D13 -1.39694 0.00000 0.00000 -0.00019 -0.00019 -1.39714 D14 2.76436 0.00000 0.00000 -0.00026 -0.00026 2.76410 D15 3.13548 0.00000 0.00000 0.00011 0.00011 3.13560 D16 0.02729 0.00000 0.00000 0.00003 0.00003 0.02732 D17 -0.00882 0.00000 0.00000 0.00024 0.00024 -0.00858 D18 -3.11702 0.00000 0.00000 0.00016 0.00016 -3.11686 D19 -0.40855 0.00000 0.00000 -0.00015 -0.00015 -0.40870 D20 1.71328 0.00000 0.00000 -0.00004 -0.00004 1.71324 D21 -2.55730 0.00000 0.00000 -0.00017 -0.00017 -2.55746 D22 2.76433 0.00000 0.00000 -0.00023 -0.00023 2.76410 D23 -1.39702 0.00000 0.00000 -0.00011 -0.00011 -1.39714 D24 0.61558 0.00000 0.00000 -0.00024 -0.00024 0.61534 D25 0.56963 0.00000 0.00000 0.00020 0.00020 0.56983 D26 2.72729 0.00000 0.00000 0.00014 0.00014 2.72744 D27 2.72715 0.00000 0.00000 0.00028 0.00028 2.72744 D28 -1.39837 0.00000 0.00000 0.00023 0.00023 -1.39813 D29 -1.53671 0.00000 0.00000 0.00017 0.00017 -1.53653 D30 0.62095 0.00000 0.00000 0.00012 0.00012 0.62108 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.344916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1072 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4028 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.3998 -DE/DX = 0.0 ! ! A5 A(1,3,9) 121.911 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.6636 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9873 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6096 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.403 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4023 -DE/DX = 0.0 ! ! A11 A(5,7,12) 121.9087 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6636 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3386 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9781 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3644 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9102 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4094 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5605 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3675 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.9773 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3418 -DE/DX = 0.0 ! ! A22 A(9,12,14) 109.4116 -DE/DX = 0.0 ! ! A23 A(13,12,14) 105.9053 -DE/DX = 0.0 ! ! A24 L(9,12,13,7,-1) 221.3448 -DE/DX = 0.0 ! ! A25 L(9,12,13,7,-2) 238.4282 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.5112 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.5918 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.6494 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.5687 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 10.9496 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -169.1978 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.2026 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 10.6501 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -146.5185 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 98.1631 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -23.4117 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 35.2794 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -80.039 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 158.3862 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 179.6499 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.5637 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.5056 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -178.5918 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -23.4079 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 98.1638 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -146.5223 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 158.3847 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -80.0436 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 35.2703 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 32.6374 -DE/DX = 0.0 ! ! D26 D(3,9,12,14) 156.2624 -DE/DX = 0.0 ! ! D27 D(10,9,12,7) 156.2544 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) -80.1206 -DE/DX = 0.0 ! ! D29 D(11,9,12,7) -88.047 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) 35.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H8|YRT13|16-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.7925375195,4.3319246929,-2.5983786055|H,-3.659 1419182,3.3872562327,-3.1197058181|C,-2.8648181211,4.8319879314,-1.767 126273|H,-1.929894895,4.3175852113,-1.5606949979|C,-5.0426431522,5.055 1278265,-2.8424082902|H,-5.8250240838,4.5216897536,-3.3765347455|C,-5. 1962182389,6.3181515265,-2.4148031248|H,-6.10868712,6.8836739777,-2.58 4715572|C,-3.0737505717,6.1228871654,-1.0286182385|H,-2.1116684683,6.6 576681469,-0.9086107659|H,-3.4168153723,5.8779649804,0.0004492001|C,-4 .0968262237,7.0551973497,-1.705207285|H,-3.5787350543,7.698570762,-2.4 497438442|H,-4.5209513111,7.7455560931,-0.9505590097||Version=EM64W-G0 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Only they call it a vacation. -- Jonas Salk 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 Mon Oct 16 16:26:47 2017.