Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3852. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1 .chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; ------------------------------- Cyclohexadiene Optimisation AM1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09114 0.33654 -0.31181 C -0.00067 2.93726 0.38087 H 1.46586 -0.65971 -0.42121 H -0.40449 3.92262 0.48532 C 1.90994 1.33454 0.10185 H 2.95163 1.14401 0.25513 C 1.34087 2.7484 0.3344 H 2.0036 3.5773 0.47083 C -0.37382 0.65798 -0.65365 H -0.40633 1.03171 -1.65573 H -0.97398 -0.22475 -0.57951 C -0.93514 1.71714 0.31487 H -1.01015 1.30314 1.29868 H -1.90562 2.0116 -0.02623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.07 estimate D2E/DX2 ! ! R2 R(1,5) 1.3556 estimate D2E/DX2 ! ! R3 R(1,9) 1.5383 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.3556 estimate D2E/DX2 ! ! R6 R(2,12) 1.5383 estimate D2E/DX2 ! ! R7 R(5,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.5417 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 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) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(3,1,9) 120.3553 estimate D2E/DX2 ! ! A3 A(5,1,9) 119.2886 estimate D2E/DX2 ! ! A4 A(4,2,7) 120.3409 estimate D2E/DX2 ! ! A5 A(4,2,12) 120.3553 estimate D2E/DX2 ! ! A6 A(7,2,12) 119.2886 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0436 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8834 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0688 estimate D2E/DX2 ! ! A10 A(2,7,5) 119.8834 estimate D2E/DX2 ! ! A11 A(2,7,8) 120.0436 estimate D2E/DX2 ! ! A12 A(5,7,8) 120.0688 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.0614 estimate D2E/DX2 ! ! A14 A(1,9,11) 110.2656 estimate D2E/DX2 ! ! A15 A(1,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6117 estimate D2E/DX2 ! ! A19 A(2,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(2,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(2,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(3,1,5,6) 4.2843 estimate D2E/DX2 ! ! D2 D(3,1,5,7) -176.4621 estimate D2E/DX2 ! ! D3 D(9,1,5,6) -174.2995 estimate D2E/DX2 ! ! D4 D(9,1,5,7) 4.9542 estimate D2E/DX2 ! ! D5 D(3,1,9,10) -95.8362 estimate D2E/DX2 ! ! D6 D(3,1,9,11) 23.975 estimate D2E/DX2 ! ! D7 D(3,1,9,12) 144.0834 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 82.7473 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -157.4415 estimate D2E/DX2 ! ! D10 D(5,1,9,12) -37.3331 estimate D2E/DX2 ! ! D11 D(4,2,7,5) -176.4621 estimate D2E/DX2 ! ! D12 D(4,2,7,8) 4.2843 estimate D2E/DX2 ! ! D13 D(12,2,7,5) 4.9542 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -174.2995 estimate D2E/DX2 ! ! D15 D(4,2,12,9) 144.0834 estimate D2E/DX2 ! ! D16 D(4,2,12,13) -95.8362 estimate D2E/DX2 ! ! D17 D(4,2,12,14) 23.975 estimate D2E/DX2 ! ! D18 D(7,2,12,9) -37.3331 estimate D2E/DX2 ! ! D19 D(7,2,12,13) 82.7473 estimate D2E/DX2 ! ! D20 D(7,2,12,14) -157.4415 estimate D2E/DX2 ! ! D21 D(1,5,7,2) 12.8327 estimate D2E/DX2 ! ! D22 D(1,5,7,8) -167.9138 estimate D2E/DX2 ! ! D23 D(6,5,7,2) -167.9138 estimate D2E/DX2 ! ! D24 D(6,5,7,8) 11.3396 estimate D2E/DX2 ! ! D25 D(1,9,12,2) 51.5413 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,2) -67.5379 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 173.3829 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,2) 172.6366 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -66.2681 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091138 0.336538 -0.311813 2 6 0 -0.000674 2.937262 0.380869 3 1 0 1.465860 -0.659713 -0.421206 4 1 0 -0.404489 3.922617 0.485317 5 6 0 1.909943 1.334543 0.101853 6 1 0 2.951626 1.144009 0.255126 7 6 0 1.340872 2.748395 0.334401 8 1 0 2.003599 3.577298 0.470830 9 6 0 -0.373818 0.657983 -0.653650 10 1 0 -0.406326 1.031715 -1.655731 11 1 0 -0.973976 -0.224748 -0.579512 12 6 0 -0.935136 1.717140 0.314872 13 1 0 -1.010150 1.303137 1.298678 14 1 0 -1.905621 2.011603 -0.026230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904416 0.000000 3 H 1.070000 3.966394 0.000000 4 H 3.966394 1.070000 5.031674 0.000000 5 C 1.355572 2.509386 2.108994 3.493103 0.000000 6 H 2.105908 3.456536 2.432764 4.363159 1.070000 7 C 2.509386 1.355572 3.493103 2.108994 1.541719 8 H 3.456536 2.105908 4.363159 2.432764 2.274833 9 C 1.538270 2.530727 2.274812 3.457748 2.498816 10 H 2.128798 2.818405 2.808925 3.597417 2.923338 11 H 2.156710 3.444991 2.483355 4.319585 3.348527 12 C 2.530727 1.538270 3.457748 2.274812 2.878581 13 H 2.818405 2.128798 3.597417 2.808925 3.155997 14 H 3.444991 2.156710 4.319585 2.483355 3.877285 6 7 8 9 10 6 H 0.000000 7 C 2.274833 0.000000 8 H 2.620339 1.070000 0.000000 9 C 3.481476 2.878581 3.929245 0.000000 10 H 3.865207 3.155997 4.099999 1.070000 0.000000 11 H 4.240338 3.877285 4.942138 1.070000 1.749050 12 C 3.929245 2.498816 3.481476 1.541079 2.152377 13 H 4.099999 2.923338 3.865207 2.152377 3.027674 14 H 4.942138 3.348527 4.240338 2.138308 2.421434 11 12 13 14 11 H 0.000000 12 C 2.138308 0.000000 13 H 2.421434 1.070000 0.000000 14 H 2.485025 1.070000 1.749050 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 1.450683 0.100160 0.066536 2 6 0 -1.450683 0.100159 -0.066536 3 1 0 2.501641 0.084431 0.266883 4 1 0 -2.501641 0.084430 -0.266883 5 6 0 0.763699 1.268134 0.104822 6 1 0 1.282391 2.189608 0.268359 7 6 0 -0.763700 1.268133 -0.104822 8 1 0 -1.282392 2.189607 -0.268359 9 6 0 0.709697 -1.197064 -0.300104 10 1 0 0.650628 -1.255194 -1.366889 11 1 0 1.240100 -2.046217 0.077403 12 6 0 -0.709696 -1.197064 0.300104 13 1 0 -0.650627 -1.255195 1.366889 14 1 0 -1.240099 -2.046218 -0.077403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030837 2.6467008 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 131.3698809161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.510118543178E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166491 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872161 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872104 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 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 0.908560 0.000000 14 H 0.000000 0.916084 Mulliken charges: 1 1 C -0.166491 2 C -0.166491 3 H 0.127839 4 H 0.127839 5 C -0.140273 6 H 0.127896 7 C -0.140273 8 H 0.127896 9 C -0.124327 10 H 0.091440 11 H 0.083916 12 C -0.124327 13 H 0.091440 14 H 0.083916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C -0.038652 5 C -0.012377 7 C -0.012377 9 C 0.051029 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3040 Z= 0.0000 Tot= 0.3040 N-N= 1.313698809161D+02 E-N=-2.207552432773D+02 KE=-2.017325236404D+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 -0.023432408 0.049238667 0.003703181 2 6 0.015972204 -0.052032821 -0.004971207 3 1 0.000703199 -0.018201361 -0.005698755 4 1 -0.012818738 0.013663616 0.003639457 5 6 -0.054530770 0.042865207 -0.000292103 6 1 0.017933865 0.004183717 0.006408911 7 6 -0.011371840 -0.067548365 -0.010909476 8 1 0.017287978 0.009008272 -0.000422194 9 6 0.047264004 0.012645037 0.048223240 10 1 -0.000610815 0.012089422 -0.033875104 11 1 -0.018227142 -0.029691179 0.002182017 12 6 0.055709273 0.025922567 -0.030720704 13 1 -0.002537834 -0.013268720 0.033339932 14 1 -0.031340976 0.011125942 -0.010607194 ------------------------------------------------------------------- Cartesian Forces: Max 0.067548365 RMS 0.027407582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541752 RMS 0.014721107 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474428D-02 EMin= 4.85562860D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082087 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R4 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R5 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R6 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R7 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R8 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R9 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R10 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R11 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R12 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 A1 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A2 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A3 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A4 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A5 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A6 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A7 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A8 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A9 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A10 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A11 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A12 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A13 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A14 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A15 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A16 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A17 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A18 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A22 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A23 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D2 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D3 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D4 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D5 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D6 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D7 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D8 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D9 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D10 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D11 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D12 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D13 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D14 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D15 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D16 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D17 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D18 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D19 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D20 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D21 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D22 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D23 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D24 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D25 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D26 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D27 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D28 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D29 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D30 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D31 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D32 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D33 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.127746 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064727 0.382546 -0.304170 2 6 0 0.012258 2.886206 0.370935 3 1 0 1.429297 -0.636437 -0.428122 4 1 0 -0.417568 3.880748 0.483795 5 6 0 1.869864 1.369948 0.109653 6 1 0 2.933108 1.211610 0.284873 7 6 0 1.337343 2.696657 0.319189 8 1 0 2.042400 3.517295 0.444530 9 6 0 -0.355981 0.670792 -0.642275 10 1 0 -0.385212 1.054462 -1.682463 11 1 0 -0.964909 -0.251769 -0.568151 12 6 0 -0.910947 1.720071 0.310641 13 1 0 -0.988345 1.296464 1.332705 14 1 0 -1.913187 2.039185 -0.037336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798530 0.000000 3 H 1.089313 3.880142 0.000000 4 H 3.880142 1.089313 4.964621 0.000000 5 C 1.339573 2.412054 2.123412 3.417081 0.000000 6 H 2.127244 3.367944 2.486983 4.288461 1.089157 7 C 2.412054 1.339573 3.417081 2.123412 1.444867 8 H 3.367944 2.127244 4.288461 2.486983 2.180140 9 C 1.488560 2.463788 2.223045 3.402299 2.451244 10 H 2.110328 2.780235 2.779381 3.561125 2.897685 11 H 2.142770 3.418131 2.428951 4.299287 3.335464 12 C 2.463788 1.488560 3.402299 2.223045 2.809962 13 H 2.780235 2.110328 3.561125 2.779381 3.109760 14 H 3.418131 2.142770 4.299287 2.428951 3.844600 6 7 8 9 10 6 H 0.000000 7 C 2.180140 0.000000 8 H 2.476900 1.089157 0.000000 9 C 3.459797 2.809962 3.877622 0.000000 10 H 3.860875 3.109760 4.059919 1.109076 0.000000 11 H 4.250137 3.844600 4.926994 1.107884 1.812176 12 C 3.877622 2.451244 3.459797 1.522176 2.166078 13 H 4.059919 2.897685 3.860875 2.166078 3.084408 14 H 4.926994 3.335464 4.250137 2.159477 2.451699 11 12 13 14 11 H 0.000000 12 C 2.159477 0.000000 13 H 2.451699 1.109076 0.000000 14 H 2.535639 1.107884 1.812176 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 0.094723 -1.397672 0.066751 2 6 0 0.094723 1.397672 -0.066751 3 1 0 0.059443 -2.468006 0.266104 4 1 0 0.059443 2.468006 -0.266104 5 6 0 1.246408 -0.714630 0.105896 6 1 0 2.202424 -1.206070 0.281344 7 6 0 1.246408 0.714630 -0.105896 8 1 0 2.202424 1.206070 -0.281344 9 6 0 -1.172492 -0.703329 -0.290833 10 1 0 -1.230140 -0.652745 -1.397253 11 1 0 -2.043556 -1.263673 0.102447 12 6 0 -1.172492 0.703329 0.290833 13 1 0 -1.230140 0.652745 1.397253 14 1 0 -2.043556 1.263674 -0.102447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120185 5.1381494 2.7768500 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 132.6018562012 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707105 0.001644 0.001644 0.707105 Ang= 90.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.315725866558E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.002180365 -0.001483309 -0.002704673 2 6 -0.003286142 -0.000564119 0.001775521 3 1 0.000605346 -0.006259132 -0.003182231 4 1 -0.004505270 0.004798457 0.002519354 5 6 0.003261050 -0.000203349 0.000046028 6 1 0.007246353 -0.000823715 0.002900467 7 6 0.002200446 0.002248897 0.000882271 8 1 0.005464944 0.005584604 -0.000739906 9 6 0.004684417 -0.002175197 0.013929455 10 1 -0.002709312 0.001567787 -0.009417138 11 1 -0.005032952 -0.006407589 -0.001351942 12 6 0.005985252 0.006171416 -0.012115915 13 1 -0.003658895 -0.003952935 0.008334725 14 1 -0.008074872 0.001498186 -0.000876017 ------------------------------------------------------------------- Cartesian Forces: Max 0.013929455 RMS 0.004993421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530173 RMS 0.003798464 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709246D-03 EMin= 4.83274869D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604802 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R4 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R5 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R6 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R7 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R8 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R9 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R10 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R11 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R12 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 A1 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A2 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A3 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A4 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A5 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A6 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A7 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A8 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A9 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A10 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A11 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A12 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A13 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A14 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A15 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A16 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A17 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A18 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A22 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A23 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D2 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D3 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D4 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D5 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D6 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D7 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D8 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D9 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D10 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D11 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D12 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D13 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D14 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D15 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D16 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D17 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D18 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D19 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D20 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D21 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D22 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D23 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D24 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D25 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D26 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D27 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D28 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D29 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D30 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D31 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D32 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D33 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.149961 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082483 0.381870 -0.322732 2 6 0 0.019045 2.896074 0.393669 3 1 0 1.448783 -0.642287 -0.489471 4 1 0 -0.425308 3.890997 0.547140 5 6 0 1.891933 1.376184 0.097292 6 1 0 2.968079 1.222891 0.278337 7 6 0 1.353427 2.704711 0.338035 8 1 0 2.072578 3.530414 0.462139 9 6 0 -0.355749 0.645248 -0.617986 10 1 0 -0.426300 0.980149 -1.691221 11 1 0 -0.967168 -0.290146 -0.505519 12 6 0 -0.920086 1.742279 0.284838 13 1 0 -1.067700 1.325666 1.320991 14 1 0 -1.921169 2.073727 -0.101708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822296 0.000000 3 H 1.100398 3.917153 0.000000 4 H 3.917153 1.100398 5.013725 0.000000 5 C 1.349181 2.430147 2.148231 3.449095 0.000000 6 H 2.150366 3.392586 2.525209 4.325057 1.101983 7 C 2.430147 1.349181 3.449095 2.148231 1.453592 8 H 3.392586 2.150366 4.325057 2.525209 2.192363 9 C 1.491662 2.496024 2.220495 3.449238 2.469406 10 H 2.122999 2.866333 2.755438 3.671961 2.954627 11 H 2.164737 3.454440 2.441532 4.345534 3.363702 12 C 2.496024 1.491662 3.449238 2.220495 2.841944 13 H 2.866333 2.122999 3.671961 2.755438 3.203033 14 H 3.454440 2.164737 4.345534 2.441532 3.881483 6 7 8 9 10 6 H 0.000000 7 C 2.192363 0.000000 8 H 2.482009 1.101983 0.000000 9 C 3.490688 2.841944 3.922707 0.000000 10 H 3.931906 3.203033 4.169557 1.126486 0.000000 11 H 4.288342 3.881483 4.977258 1.123140 1.819911 12 C 3.922707 2.469406 3.490688 1.528739 2.174736 13 H 4.169557 2.954627 3.931906 2.174736 3.099065 14 H 4.977258 3.363702 4.288342 2.181200 2.440716 11 12 13 14 11 H 0.000000 12 C 2.181200 0.000000 13 H 2.440716 1.126486 0.000000 14 H 2.580906 1.123140 1.819911 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409989 -0.057166 -0.101383 2 6 0 1.409989 0.057166 -0.101383 3 1 0 -2.496817 -0.224198 -0.059184 4 1 0 2.496817 0.224198 -0.059184 5 6 0 -0.720476 -0.095637 -1.260426 6 1 0 -1.209609 -0.277378 -2.231037 7 6 0 0.720476 0.095637 -1.260426 8 1 0 1.209609 0.277378 -2.231037 9 6 0 -0.720476 0.255293 1.183917 10 1 0 -0.713354 1.375564 1.301866 11 1 0 -1.277579 -0.181824 2.055701 12 6 0 0.720476 -0.255293 1.183917 13 1 0 0.713354 -1.375564 1.301866 14 1 0 1.277579 0.181824 2.055701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681052774 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.501054 -0.498944 -0.501054 0.498944 Ang=-119.86 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678679205E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000904712 0.004877421 0.001622954 2 6 0.004239716 -0.002950628 -0.000748546 3 1 -0.000460071 0.001847919 -0.001028256 4 1 0.000558044 -0.001811225 0.001044909 5 6 -0.003416450 -0.003837714 -0.000512861 6 1 -0.002120655 -0.000020753 -0.000265746 7 6 -0.005035694 0.000672049 -0.000923764 8 1 -0.001597532 -0.001371856 -0.000366240 9 6 0.001409966 0.002919033 0.004728651 10 1 -0.001207406 -0.001613922 0.000709456 11 1 0.001581552 0.002185607 0.000200713 12 6 0.004247032 -0.000800262 -0.003767121 13 1 -0.001685751 0.000530319 -0.001201211 14 1 0.002582536 -0.000625990 0.000507064 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035694 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524732 RMS 0.001854699 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086135D-03 EMin= 3.87942405D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891833 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R4 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R5 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R6 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R7 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R8 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R9 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R10 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R11 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R12 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 A1 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A2 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A3 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A4 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A5 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A6 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A7 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A8 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A9 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A10 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A11 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A12 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A13 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A14 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A15 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A16 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A17 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A18 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A22 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A23 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D2 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D3 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D4 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D5 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D6 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D7 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D8 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D9 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D10 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D11 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D12 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D13 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D14 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D15 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D16 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D17 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D18 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D19 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D20 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D21 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D22 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D23 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D24 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D25 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D26 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D27 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D28 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D29 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D30 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D31 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D32 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D33 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.169837 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090392 0.392320 -0.334266 2 6 0 0.028007 2.891943 0.408070 3 1 0 1.466166 -0.619496 -0.547592 4 1 0 -0.415252 3.878484 0.609926 5 6 0 1.895977 1.381885 0.085891 6 1 0 2.976111 1.233386 0.243313 7 6 0 1.356639 2.701727 0.350670 8 1 0 2.074826 3.523769 0.498911 9 6 0 -0.351870 0.632780 -0.591141 10 1 0 -0.468190 0.900606 -1.681200 11 1 0 -0.947935 -0.302048 -0.415645 12 6 0 -0.917511 1.757164 0.259090 13 1 0 -1.145517 1.360375 1.290623 14 1 0 -1.888996 2.104882 -0.182845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815642 0.000000 3 H 1.100221 3.913029 0.000000 4 H 3.913029 1.100221 5.011128 0.000000 5 C 1.343406 2.423507 2.142794 3.442296 0.000000 6 H 2.144044 3.386631 2.517665 4.316513 1.101599 7 C 2.423507 1.343406 3.442296 2.142794 1.450165 8 H 3.386631 2.144044 4.316513 2.517665 2.188662 9 C 1.484562 2.499309 2.208019 3.461383 2.464213 10 H 2.121735 2.928597 2.708784 3.757634 2.990573 11 H 2.154889 3.439847 2.438456 4.337326 3.342904 12 C 2.499309 1.484562 3.461383 2.208019 2.843686 13 H 2.928597 2.121735 3.757634 2.708784 3.271473 14 H 3.439847 2.154889 4.337326 2.438456 3.862767 6 7 8 9 10 6 H 0.000000 7 C 2.188662 0.000000 8 H 2.474570 1.101599 0.000000 9 C 3.483173 2.843686 3.928725 0.000000 10 H 3.959507 3.271473 4.254504 1.128490 0.000000 11 H 4.264964 3.862767 4.960885 1.122496 1.810569 12 C 3.928725 2.464213 3.483173 1.518908 2.168019 13 H 4.254504 2.990573 3.959507 2.168019 3.082514 14 H 4.960885 3.342904 4.264964 2.167152 2.390406 11 12 13 14 11 H 0.000000 12 C 2.167152 0.000000 13 H 2.390406 1.128490 0.000000 14 H 2.594823 1.122496 1.810569 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040325 -1.407243 -0.106746 2 6 0 0.040325 1.407243 -0.106746 3 1 0 0.013810 -2.505526 -0.070261 4 1 0 -0.013810 2.505526 -0.070261 5 6 0 0.040325 -0.723960 -1.260591 6 1 0 0.168751 -1.225723 -2.232837 7 6 0 -0.040325 0.723960 -1.260591 8 1 0 -0.168751 1.225723 -2.232837 9 6 0 -0.268271 -0.710494 1.184185 10 1 0 -1.380993 -0.684347 1.370342 11 1 0 0.194684 -1.282722 2.031667 12 6 0 0.268271 0.710494 1.184185 13 1 0 1.380993 0.684347 1.370342 14 1 0 -0.194684 1.282722 2.031667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848765330 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728032 0.000000 0.000000 -0.685544 Ang= -86.56 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157341349E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000633145 -0.001237849 -0.000962643 2 6 -0.000623054 0.001241629 0.000964358 3 1 -0.000093891 0.000823105 0.000007254 4 1 0.000462747 -0.000684953 0.000055441 5 6 0.002721602 -0.000896709 0.000177464 6 1 -0.001408209 0.000007532 -0.000119787 7 6 0.001411093 0.002444569 0.000524977 8 1 -0.001030696 -0.000921000 -0.000294758 9 6 -0.001618717 -0.000357658 -0.001812184 10 1 -0.000072354 -0.001171689 0.001128021 11 1 0.000926596 0.000485650 0.000352873 12 6 -0.001906337 -0.000962615 0.001213025 13 1 -0.000474131 0.000967009 -0.001220907 14 1 0.001072205 0.000262981 -0.000013134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721602 RMS 0.001062074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610836 RMS 0.000561810 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557743D-04 EMin= 2.47155710D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613172 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 9.35D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R4 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R5 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R6 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R7 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R8 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R9 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R10 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R11 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R12 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 A1 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A2 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A3 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A4 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A5 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A6 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A7 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A8 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A9 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A10 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A11 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A12 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A13 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A14 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A15 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A16 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A17 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A18 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A22 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A23 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D2 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D3 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D4 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D5 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D6 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D7 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D8 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D9 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D10 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D11 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D12 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D13 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D14 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D15 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D16 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D17 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D18 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D19 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D20 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D21 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D22 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D23 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D24 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D25 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D26 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D27 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D28 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D29 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D30 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D31 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D32 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D33 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.186836 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100556 0.403442 -0.357529 2 6 0 0.035592 2.887469 0.434350 3 1 0 1.486045 -0.595937 -0.603064 4 1 0 -0.402160 3.867273 0.671001 5 6 0 1.905419 1.390991 0.065013 6 1 0 2.986744 1.247163 0.198391 7 6 0 1.363112 2.698583 0.374253 8 1 0 2.078148 3.515219 0.546206 9 6 0 -0.353225 0.615391 -0.568860 10 1 0 -0.516914 0.804786 -1.667856 11 1 0 -0.918857 -0.319585 -0.316776 12 6 0 -0.923137 1.771939 0.235622 13 1 0 -1.237653 1.403437 1.253337 14 1 0 -1.850822 2.147608 -0.270283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816313 0.000000 3 H 1.098930 3.913331 0.000000 4 H 3.913331 1.098930 5.010869 0.000000 5 C 1.342237 2.423244 2.137776 3.438622 0.000000 6 H 2.139771 3.384609 2.508276 4.309642 1.098972 7 C 2.423244 1.342237 3.438622 2.137776 1.448973 8 H 3.384609 2.139771 4.309642 2.508276 2.184886 9 C 1.484272 2.513951 2.202589 3.480573 2.470794 10 H 2.119963 3.010333 2.666018 3.855159 3.035486 11 H 2.145335 3.429339 2.437598 4.332720 3.323909 12 C 2.513951 1.484272 3.480573 2.202589 2.859189 13 H 3.010333 2.119963 3.855159 2.666018 3.360234 14 H 3.429339 2.145335 4.332720 2.437598 3.846329 6 7 8 9 10 6 H 0.000000 7 C 2.184886 0.000000 8 H 2.467914 1.098972 0.000000 9 C 3.484710 2.859189 3.945117 0.000000 10 H 3.994271 3.360234 4.356933 1.127146 0.000000 11 H 4.239554 3.846329 4.942925 1.121457 1.803105 12 C 3.945117 2.470794 3.484710 1.519735 2.173392 13 H 4.356933 3.035486 3.994271 2.173392 3.067771 14 H 4.942925 3.323909 4.239554 2.163247 2.352805 11 12 13 14 11 H 0.000000 12 C 2.163247 0.000000 13 H 2.352805 1.127146 0.000000 14 H 2.637757 1.121457 1.803105 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033900 -1.407748 -0.113063 2 6 0 0.033900 1.407748 -0.113063 3 1 0 0.010623 -2.505412 -0.084808 4 1 0 -0.010623 2.505412 -0.084808 5 6 0 0.033900 -0.723693 -1.265917 6 1 0 0.149479 -1.224870 -2.237103 7 6 0 -0.033900 0.723693 -1.265917 8 1 0 -0.149479 1.224870 -2.237103 9 6 0 -0.225342 -0.725686 1.191239 10 1 0 -1.321121 -0.779386 1.449776 11 1 0 0.322186 -1.278920 1.998587 12 6 0 0.225342 0.725686 1.191239 13 1 0 1.321121 0.779386 1.449776 14 1 0 -0.322186 1.278920 1.998587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831910782 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 -0.008874 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685699921E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000918395 -0.000712237 -0.000632362 2 6 -0.001292813 -0.000115949 0.000256519 3 1 0.000204886 -0.000434480 -0.000228335 4 1 -0.000199164 0.000436623 0.000229308 5 6 0.001340883 -0.000448936 0.000743909 6 1 0.000586126 -0.000139299 -0.000231086 7 6 0.000881516 0.001281313 -0.000366164 8 1 0.000260072 0.000456234 0.000374916 9 6 -0.000404280 -0.000031609 -0.000802748 10 1 0.000067388 0.000087987 0.000623124 11 1 -0.000030984 -0.000616266 0.000609191 12 6 -0.000540942 -0.000322415 0.000642087 13 1 0.000285436 0.000044160 -0.000563154 14 1 -0.000239729 0.000514873 -0.000655205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340883 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867545 RMS 0.000461382 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108615 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 2.23D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R4 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R5 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R6 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R7 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R8 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R9 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R10 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R11 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R12 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 A1 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A2 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A3 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A4 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A5 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A6 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A7 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A8 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A9 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A10 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A11 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A12 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A13 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A14 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A15 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A16 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A17 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A18 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A22 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A23 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D2 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D3 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D4 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D5 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D6 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D7 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D8 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D9 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D10 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D11 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D12 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D13 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D14 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D15 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D16 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D17 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D18 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D19 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D20 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D21 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D22 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D23 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D24 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D25 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D26 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D27 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D28 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D29 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D30 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D31 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D32 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D33 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.141767 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105047 0.408721 -0.369667 2 6 0 0.038636 2.885012 0.447769 3 1 0 1.496139 -0.581748 -0.644248 4 1 0 -0.397871 3.858471 0.714630 5 6 0 1.912090 1.395593 0.053323 6 1 0 2.998258 1.258803 0.154319 7 6 0 1.367402 2.698086 0.387806 8 1 0 2.080974 3.508950 0.592715 9 6 0 -0.354602 0.602600 -0.550118 10 1 0 -0.548797 0.740044 -1.650796 11 1 0 -0.899245 -0.329607 -0.241756 12 6 0 -0.926861 1.782819 0.216013 13 1 0 -1.296829 1.434073 1.220800 14 1 0 -1.821493 2.175960 -0.336985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817348 0.000000 3 H 1.099716 3.916023 0.000000 4 H 3.916023 1.099716 5.014914 0.000000 5 C 1.343188 2.425651 2.137638 3.440787 0.000000 6 H 2.140432 3.389695 2.506332 4.313458 1.099397 7 C 2.425651 1.343188 3.440787 2.137638 1.450879 8 H 3.389695 2.140432 4.313458 2.506332 2.187635 9 C 1.483484 2.521868 2.199268 3.493158 2.476059 10 H 2.118081 3.057767 2.634775 3.916964 3.064267 11 H 2.139784 3.418895 2.442015 4.325049 3.311644 12 C 2.521868 1.483484 3.493158 2.199268 2.869853 13 H 3.057767 2.118081 3.916964 2.634775 3.414915 14 H 3.418895 2.139784 4.325049 2.442015 3.834183 6 7 8 9 10 6 H 0.000000 7 C 2.187635 0.000000 8 H 2.469163 1.099397 0.000000 9 C 3.488338 2.869853 3.960425 0.000000 10 H 4.013621 3.414915 4.428982 1.126098 0.000000 11 H 4.227346 3.834183 4.930777 1.122824 1.803431 12 C 3.960425 2.476059 3.488338 1.518997 2.171472 13 H 4.428982 3.064267 4.013621 2.171472 3.047506 14 H 4.930777 3.311644 4.227346 2.161633 2.325449 11 12 13 14 11 H 0.000000 12 C 2.161633 0.000000 13 H 2.325449 1.126098 0.000000 14 H 2.671606 1.122824 1.803431 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029961 -1.408355 -0.115491 2 6 0 0.029961 1.408355 -0.115491 3 1 0 -0.002551 -2.507456 -0.090938 4 1 0 0.002551 2.507456 -0.090938 5 6 0 0.029961 -0.724821 -1.270197 6 1 0 0.118534 -1.228878 -2.243210 7 6 0 -0.029961 0.724821 -1.270197 8 1 0 -0.118534 1.228878 -2.243210 9 6 0 -0.194585 -0.734149 1.195642 10 1 0 -1.273769 -0.836263 1.500652 11 1 0 0.411347 -1.270891 1.973773 12 6 0 0.194585 0.734149 1.195642 13 1 0 1.273769 0.836263 1.500652 14 1 0 -0.411347 1.270891 1.973773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395379 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005237 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219838E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000435345 0.000601220 -0.000347877 2 6 0.000593413 -0.000215909 0.000522737 3 1 0.000099410 -0.000262329 0.000244946 4 1 -0.000026210 0.000289745 -0.000232504 5 6 -0.000522203 0.000807274 -0.000729218 6 1 0.000087905 -0.000113087 0.000228990 7 6 -0.000065894 -0.001027540 0.000629258 8 1 0.000056593 0.000167207 -0.000204429 9 6 -0.000053474 -0.000854440 -0.000182816 10 1 0.000060642 0.000133093 -0.000030420 11 1 -0.000020763 -0.000267166 0.000207154 12 6 -0.000638588 0.000595235 0.000065185 13 1 0.000119520 -0.000065615 0.000061043 14 1 -0.000125694 0.000212312 -0.000232048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027540 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818366 RMS 0.000194969 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59535217D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257648 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 1.53D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R4 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R5 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R6 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R7 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R8 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R9 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R10 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R11 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R12 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 A1 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A2 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A3 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A4 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A5 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A6 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A7 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A8 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A9 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A10 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A11 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A12 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A13 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A14 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A15 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A16 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A17 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A18 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A22 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A23 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D2 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D3 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D4 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D5 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D6 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D7 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D8 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D9 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D10 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D11 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D12 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D13 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D14 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D15 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D16 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D17 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D18 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D19 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D20 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D21 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D22 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D23 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D24 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D25 0.49581 -0.00030 -0.01783 -0.01194 -0.02975 0.46606 D26 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D27 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D28 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D29 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D30 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D31 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D32 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D33 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.043362 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106920 0.412314 -0.377079 2 6 0 0.040114 2.882674 0.455750 3 1 0 1.499550 -0.577406 -0.653544 4 1 0 -0.395368 3.856344 0.724932 5 6 0 1.913881 1.398973 0.045477 6 1 0 3.000483 1.262020 0.143549 7 6 0 1.368559 2.695810 0.396153 8 1 0 2.081484 3.506757 0.603949 9 6 0 -0.355201 0.598520 -0.544852 10 1 0 -0.560343 0.720867 -1.645133 11 1 0 -0.891602 -0.333036 -0.218810 12 6 0 -0.928370 1.786110 0.210389 13 1 0 -1.315673 1.441868 1.209971 14 1 0 -1.811587 2.185962 -0.356948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816800 0.000000 3 H 1.100062 3.915692 0.000000 4 H 3.915692 1.100062 5.014883 0.000000 5 C 1.342847 2.425015 2.136908 3.439908 0.000000 6 H 2.139775 3.389362 2.504325 4.312810 1.099580 7 C 2.425015 1.342847 3.439908 2.136908 1.449875 8 H 3.389362 2.139775 4.312810 2.504325 2.186947 9 C 1.483447 2.524844 2.198799 3.496768 2.477488 10 H 2.117293 3.073706 2.629053 3.933909 3.072422 11 H 2.138851 3.415247 2.442605 4.322939 3.307633 12 C 2.524844 1.483447 3.496768 2.198799 2.873233 13 H 3.073706 2.117293 3.933909 2.629053 3.433353 14 H 3.415247 2.138851 4.322939 2.442605 3.828892 6 7 8 9 10 6 H 0.000000 7 C 2.186947 0.000000 8 H 2.468881 1.099580 0.000000 9 C 3.489232 2.873233 3.964218 0.000000 10 H 4.021406 3.433353 4.449585 1.125909 0.000000 11 H 4.221827 3.828892 4.925463 1.123310 1.804118 12 C 3.964218 2.477488 3.489232 1.519632 2.170978 13 H 4.449585 3.072422 4.021406 2.170978 3.040063 14 H 4.925463 3.307633 4.221827 2.162485 2.317657 11 12 13 14 11 H 0.000000 12 C 2.162485 0.000000 13 H 2.317657 1.125909 0.000000 14 H 2.685294 1.123310 1.804118 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027094 -1.408139 -0.116788 2 6 0 0.027094 1.408139 -0.116788 3 1 0 0.006892 -2.507432 -0.093620 4 1 0 -0.006892 2.507432 -0.093620 5 6 0 0.027094 -0.724431 -1.271276 6 1 0 0.116902 -1.228893 -2.244174 7 6 0 -0.027094 0.724431 -1.271276 8 1 0 -0.116902 1.228893 -2.244174 9 6 0 -0.182483 -0.737577 1.197297 10 1 0 -1.255213 -0.857284 1.517597 11 1 0 0.443861 -1.267158 1.964800 12 6 0 0.182483 0.737577 1.197297 13 1 0 1.255213 0.857284 1.517597 14 1 0 -0.443861 1.267158 1.964800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858200 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002889 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188608E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000087474 -0.000012938 -0.000021575 2 6 0.000047598 0.000063528 0.000044534 3 1 0.000044856 -0.000042240 -0.000056632 4 1 -0.000011654 0.000054676 0.000062276 5 6 -0.000109782 0.000073594 0.000315399 6 1 0.000086901 0.000008712 -0.000092282 7 6 0.000060843 -0.000091924 -0.000323717 8 1 0.000040503 0.000039007 0.000113938 9 6 0.000018196 -0.000495840 -0.000169536 10 1 -0.000016306 0.000041517 -0.000144033 11 1 0.000072726 -0.000024482 0.000081032 12 6 -0.000354045 0.000370051 0.000112451 13 1 -0.000026866 -0.000057687 0.000136695 14 1 0.000059555 0.000074027 -0.000058548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495840 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553103 RMS 0.000084410 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33048930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912384 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 9.78D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R4 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R5 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R6 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R7 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R8 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R9 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R10 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R11 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R12 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 A1 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A2 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A3 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A4 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A5 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A6 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A7 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A8 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A9 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A10 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A11 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A12 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A13 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A14 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A15 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A16 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A17 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A18 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A22 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A23 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D2 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D3 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D4 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D5 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D6 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D7 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D8 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D9 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D10 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D11 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D12 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D13 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D14 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D15 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D16 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D17 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D18 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D19 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D20 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D21 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D22 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D23 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D24 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D25 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D26 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D27 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D28 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D29 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D30 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D31 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D32 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D33 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.030715 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107991 0.413608 -0.380058 2 6 0 0.040838 2.882052 0.459034 3 1 0 1.502293 -0.574009 -0.662291 4 1 0 -0.393786 3.854567 0.734414 5 6 0 1.914635 1.400240 0.042907 6 1 0 3.002207 1.265319 0.133774 7 6 0 1.369159 2.695050 0.398953 8 1 0 2.081980 3.504290 0.614102 9 6 0 -0.355531 0.595260 -0.540955 10 1 0 -0.567309 0.706115 -1.641328 11 1 0 -0.886487 -0.335199 -0.202556 12 6 0 -0.929560 1.788800 0.206234 13 1 0 -1.328969 1.449031 1.202723 14 1 0 -1.804613 2.192652 -0.371147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817110 0.000000 3 H 1.100235 3.916323 0.000000 4 H 3.916323 1.100235 5.015794 0.000000 5 C 1.342764 2.424880 2.136584 3.439580 0.000000 6 H 2.139506 3.389591 2.503316 4.312510 1.099670 7 C 2.424880 1.342764 3.439580 2.136584 1.449429 8 H 3.389591 2.139506 4.312510 2.503316 2.186617 9 C 1.483503 2.527154 2.198505 3.500159 2.478415 10 H 2.117308 3.084813 2.623068 3.948039 3.078718 11 H 2.137794 3.412966 2.444311 4.321436 3.304283 12 C 2.527154 1.483503 3.500159 2.198505 2.875256 13 H 3.084813 2.117308 3.948039 2.623068 3.445071 14 H 3.412966 2.137794 4.321436 2.444311 3.825200 6 7 8 9 10 6 H 0.000000 7 C 2.186617 0.000000 8 H 2.467899 1.099670 0.000000 9 C 3.489791 2.875256 3.967124 0.000000 10 H 4.025561 3.445071 4.464917 1.126038 0.000000 11 H 4.218615 3.825200 4.921423 1.123469 1.804515 12 C 3.967124 2.478415 3.489791 1.520637 2.171846 13 H 4.464917 3.078718 4.025561 2.171846 3.036557 14 H 4.921423 3.304283 4.218615 2.163408 2.313887 11 12 13 14 11 H 0.000000 12 C 2.163408 0.000000 13 H 2.313887 1.126038 0.000000 14 H 2.694700 1.123469 1.804515 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026314 -1.408309 -0.117558 2 6 0 0.026314 1.408309 -0.117558 3 1 0 0.004640 -2.507893 -0.095758 4 1 0 -0.004640 2.507893 -0.095758 5 6 0 0.026314 -0.724236 -1.271808 6 1 0 0.110063 -1.229031 -2.245174 7 6 0 -0.026314 0.724236 -1.271808 8 1 0 -0.110063 1.229031 -2.245174 9 6 0 -0.175615 -0.739759 1.198319 10 1 0 -1.244145 -0.870214 1.528751 11 1 0 0.463380 -1.265161 1.958465 12 6 0 0.175615 0.739759 1.198319 13 1 0 1.244145 0.870214 1.528751 14 1 0 -0.463380 1.265161 1.958465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749409 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001204 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541016E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000087194 -0.000047950 -0.000062041 2 6 -0.000110721 -0.000026177 0.000028401 3 1 -0.000015424 -0.000005747 0.000010329 4 1 -0.000011639 -0.000004389 -0.000014929 5 6 0.000059719 -0.000020777 -0.000101511 6 1 0.000045349 -0.000022435 0.000025444 7 6 -0.000000389 0.000042998 0.000111596 8 1 0.000025250 0.000048877 -0.000013444 9 6 -0.000021891 -0.000041182 0.000135277 10 1 -0.000015256 0.000045234 0.000000131 11 1 0.000035065 0.000077063 0.000025002 12 6 -0.000002608 0.000032006 -0.000139441 13 1 0.000018178 -0.000044139 0.000000365 14 1 0.000081561 -0.000033381 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139441 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54799100D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334694 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 8.88D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R4 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R5 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R6 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R7 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R8 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R9 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R10 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R11 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R12 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 A1 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A2 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A3 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A4 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A5 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A6 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A7 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A8 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A9 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A10 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A11 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A12 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A13 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A14 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A15 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A16 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A17 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A18 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A22 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A23 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D2 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D3 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D4 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D5 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D6 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D7 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D8 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D9 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D10 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D11 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D12 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D13 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D14 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D15 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D16 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D17 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D18 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D19 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D20 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D21 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D22 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D23 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D24 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D25 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D26 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D27 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D28 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D29 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D30 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D31 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D32 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D33 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011972 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108311 0.414205 -0.381435 2 6 0 0.041047 2.881654 0.460501 3 1 0 1.502794 -0.572892 -0.665382 4 1 0 -0.393612 3.853703 0.737619 5 6 0 1.915135 1.400812 0.041372 6 1 0 3.002955 1.266189 0.130511 7 6 0 1.369435 2.694768 0.400619 8 1 0 2.082121 3.503753 0.617516 9 6 0 -0.355562 0.594351 -0.539351 10 1 0 -0.570159 0.701125 -1.639597 11 1 0 -0.884633 -0.335426 -0.196221 12 6 0 -0.929698 1.789646 0.204601 13 1 0 -1.333688 1.451186 1.199705 14 1 0 -1.801599 2.194704 -0.376655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817129 0.000000 3 H 1.100274 3.916402 0.000000 4 H 3.916402 1.100274 5.015925 0.000000 5 C 1.342805 2.425029 2.136594 3.439730 0.000000 6 H 2.139543 3.389915 2.503227 4.312827 1.099738 7 C 2.425029 1.342805 3.439730 2.136594 1.449541 8 H 3.389915 2.139543 4.312827 2.503227 2.186821 9 C 1.483345 2.527599 2.198142 3.500781 2.478645 10 H 2.117205 3.088477 2.620944 3.952350 3.080893 11 H 2.137305 3.411418 2.444649 4.319949 3.302979 12 C 2.527599 1.483345 3.500781 2.198142 2.875919 13 H 3.088477 2.117205 3.952350 2.620944 3.449510 14 H 3.411418 2.137305 4.319949 2.444649 3.823495 6 7 8 9 10 6 H 0.000000 7 C 2.186821 0.000000 8 H 2.468158 1.099738 0.000000 9 C 3.489945 2.875919 3.968030 0.000000 10 H 4.027372 3.449510 4.470332 1.126053 0.000000 11 H 4.217258 3.823495 4.919664 1.123450 1.804624 12 C 3.968030 2.478645 3.489945 1.520469 2.171453 13 H 4.470332 3.080893 4.027372 2.171453 3.034337 14 H 4.919664 3.302979 4.217258 2.163012 2.311329 11 12 13 14 11 H 0.000000 12 C 2.163012 0.000000 13 H 2.311329 1.126053 0.000000 14 H 2.697210 1.123450 1.804624 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025732 -1.408329 -0.117705 2 6 0 0.025732 1.408329 -0.117705 3 1 0 0.005057 -2.507958 -0.095984 4 1 0 -0.005057 2.507958 -0.095984 5 6 0 0.025732 -0.724314 -1.272087 6 1 0 0.108489 -1.229301 -2.245515 7 6 0 -0.025732 0.724314 -1.272087 8 1 0 -0.108489 1.229301 -2.245515 9 6 0 -0.172706 -0.740357 1.198549 10 1 0 -1.239500 -0.874894 1.532983 11 1 0 0.471249 -1.263590 1.955972 12 6 0 0.172706 0.740357 1.198549 13 1 0 1.239500 0.874894 1.532983 14 1 0 -0.471249 1.263590 1.955972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076787 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000584 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658001E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000047273 0.000006970 -0.000021467 2 6 0.000031817 0.000022652 0.000034910 3 1 -0.000002057 0.000009261 0.000003316 4 1 0.000005436 -0.000007995 -0.000002742 5 6 -0.000020633 0.000006279 0.000008432 6 1 -0.000003492 0.000002420 0.000000603 7 6 -0.000008188 -0.000017074 -0.000013331 8 1 -0.000000756 -0.000004011 -0.000001325 9 6 -0.000025474 -0.000076968 0.000038715 10 1 -0.000003707 0.000009243 -0.000010546 11 1 0.000013848 0.000020253 -0.000003266 12 6 -0.000056158 0.000046393 -0.000052590 13 1 0.000000222 -0.000010548 0.000009953 14 1 0.000021867 -0.000006876 0.000009337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076968 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679516D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R4 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R5 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R6 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R7 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R8 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R9 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R10 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R11 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R12 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 A1 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A2 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A3 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A4 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A5 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A6 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A7 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A8 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A9 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A10 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A11 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A12 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A13 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A14 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A15 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A16 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A17 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A18 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A22 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A23 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D2 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D3 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D4 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D5 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D6 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D7 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D8 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D9 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D10 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D11 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D12 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D13 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D14 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D15 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D16 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D17 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D18 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D19 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D20 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D21 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D22 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D23 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D24 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D25 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D26 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D27 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D28 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D29 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D30 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D31 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D32 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D33 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007720 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108590 0.414608 -0.382340 2 6 0 0.041241 2.881428 0.461486 3 1 0 1.503363 -0.572031 -0.667507 4 1 0 -0.393274 3.853181 0.739898 5 6 0 1.915370 1.401180 0.040547 6 1 0 3.003352 1.266930 0.128349 7 6 0 1.369598 2.694549 0.401512 8 1 0 2.082249 3.503208 0.619768 9 6 0 -0.355635 0.593614 -0.538286 10 1 0 -0.572005 0.697607 -1.638464 11 1 0 -0.883405 -0.335770 -0.192136 12 6 0 -0.929912 1.790275 0.203487 13 1 0 -1.336924 1.452801 1.197708 14 1 0 -1.799759 2.196196 -0.380218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817175 0.000000 3 H 1.100283 3.916478 0.000000 4 H 3.916478 1.100283 5.016027 0.000000 5 C 1.342778 2.425011 2.136505 3.439657 0.000000 6 H 2.139481 3.389939 2.503024 4.312744 1.099744 7 C 2.425011 1.342778 3.439657 2.136505 1.449471 8 H 3.389939 2.139481 4.312744 2.503024 2.186748 9 C 1.483346 2.528072 2.198021 3.501421 2.478845 10 H 2.117152 3.091105 2.619521 3.955527 3.082389 11 H 2.137122 3.410653 2.445089 4.319286 3.302163 12 C 2.528072 1.483346 3.501421 2.198021 2.876382 13 H 3.091105 2.117152 3.955527 2.619521 3.452405 14 H 3.410653 2.137122 4.319286 2.445089 3.822470 6 7 8 9 10 6 H 0.000000 7 C 2.186748 0.000000 8 H 2.467968 1.099744 0.000000 9 C 3.490064 2.876382 3.968640 0.000000 10 H 4.028515 3.452405 4.473932 1.126064 0.000000 11 H 4.216425 3.822470 4.918541 1.123440 1.804634 12 C 3.968640 2.478845 3.490064 1.520533 2.171360 13 H 4.473932 3.082389 4.028515 2.171360 3.033032 14 H 4.918541 3.302163 4.216425 2.163042 2.310050 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.310050 1.126064 0.000000 14 H 2.699247 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 -1.408357 -0.117889 2 6 0 0.025470 1.408357 -0.117889 3 1 0 0.004988 -2.508008 -0.096402 4 1 0 -0.004988 2.508008 -0.096402 5 6 0 0.025470 -0.724288 -1.272231 6 1 0 0.107287 -1.229311 -2.245727 7 6 0 -0.025470 0.724288 -1.272231 8 1 0 -0.107287 1.229311 -2.245727 9 6 0 -0.170798 -0.740833 1.198776 10 1 0 -1.236442 -0.878085 1.535802 11 1 0 0.476304 -1.262782 1.954385 12 6 0 0.170798 0.740833 1.198776 13 1 0 1.236442 0.878085 1.535802 14 1 0 -0.476304 1.262782 1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234757 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Cyclohexadiene Optimisation AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000358 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874277E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001556 -0.000007169 0.000001550 2 6 -0.000003037 0.000006615 -0.000001801 3 1 -0.000003361 0.000004383 -0.000001071 4 1 0.000000108 -0.000005601 0.000000518 5 6 -0.000000426 -0.000007709 -0.000008871 6 1 -0.000001608 0.000001312 0.000001800 7 6 -0.000007821 0.000004620 0.000007469 8 1 0.000000221 -0.000001831 -0.000002035 9 6 0.000005843 -0.000009486 0.000010209 10 1 -0.000001571 -0.000003248 -0.000008586 11 1 0.000006709 0.000007087 -0.000004372 12 6 0.000001043 0.000012065 -0.000009039 13 1 -0.000005693 0.000000527 0.000007351 14 1 0.000008037 -0.000001564 0.000006878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012065 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76542500D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R4 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R7 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R8 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R9 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R10 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R11 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R12 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 A1 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A2 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A3 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A4 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A5 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A6 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A7 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A8 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A9 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A10 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A11 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A12 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A13 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A14 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A15 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A16 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A17 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A18 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A22 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A23 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D2 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D3 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D4 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D5 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D6 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D7 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D8 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D9 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D10 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D11 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D12 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D13 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D14 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D15 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D16 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D17 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D18 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D19 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D20 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D21 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D22 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D23 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D24 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D25 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D26 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D27 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D28 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D29 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D30 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D31 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D32 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D33 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3428 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4833 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4495 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.6608 -DE/DX = 0.0 ! ! A2 A(3,1,9) 115.7937 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.5156 -DE/DX = 0.0 ! ! A4 A(4,2,7) 121.6608 -DE/DX = 0.0 ! ! A5 A(4,2,12) 115.7937 -DE/DX = 0.0 ! ! A6 A(7,2,12) 122.5156 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.9957 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.5171 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.4872 -DE/DX = 0.0 ! ! A10 A(2,7,5) 120.5171 -DE/DX = 0.0 ! ! A11 A(2,7,8) 121.9957 -DE/DX = 0.0 ! ! A12 A(5,7,8) 117.4872 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.6697 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.3598 -DE/DX = 0.0 ! ! A15 A(1,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3521 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8639 -DE/DX = 0.0 ! ! A19 A(2,12,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(2,12,14) 109.3598 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3521 -DE/DX = 0.0 ! ! A23 A(9,12,14) 108.8639 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(3,1,5,6) -0.4656 -DE/DX = 0.0 ! ! D2 D(3,1,5,7) 179.5841 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) -178.3906 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) 1.6591 -DE/DX = 0.0 ! ! D5 D(3,1,9,10) -74.2032 -DE/DX = 0.0 ! ! D6 D(3,1,9,11) 41.3519 -DE/DX = 0.0 ! ! D7 D(3,1,9,12) 163.8941 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 103.8353 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -140.6097 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -18.0674 -DE/DX = 0.0 ! ! D11 D(4,2,7,5) 179.5841 -DE/DX = 0.0 ! ! D12 D(4,2,7,8) -0.4656 -DE/DX = 0.0 ! ! D13 D(12,2,7,5) 1.6591 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -178.3906 -DE/DX = 0.0 ! ! D15 D(4,2,12,9) 163.8941 -DE/DX = 0.0 ! ! D16 D(4,2,12,13) -74.2032 -DE/DX = 0.0 ! ! D17 D(4,2,12,14) 41.3519 -DE/DX = 0.0 ! ! D18 D(7,2,12,9) -18.0674 -DE/DX = 0.0 ! ! D19 D(7,2,12,13) 103.8353 -DE/DX = 0.0 ! ! D20 D(7,2,12,14) -140.6097 -DE/DX = 0.0 ! ! D21 D(1,5,7,2) 7.4298 -DE/DX = 0.0 ! ! D22 D(1,5,7,8) -172.5227 -DE/DX = 0.0 ! ! D23 D(6,5,7,2) -172.5227 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 7.5248 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) 24.9734 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -96.0081 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 147.7835 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -96.0081 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 143.0105 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 26.8021 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 147.7835 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 26.8021 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -89.4063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108590 0.414608 -0.382340 2 6 0 0.041241 2.881428 0.461486 3 1 0 1.503363 -0.572031 -0.667507 4 1 0 -0.393274 3.853181 0.739898 5 6 0 1.915370 1.401180 0.040547 6 1 0 3.003352 1.266930 0.128349 7 6 0 1.369598 2.694549 0.401512 8 1 0 2.082249 3.503208 0.619768 9 6 0 -0.355635 0.593614 -0.538286 10 1 0 -0.572005 0.697607 -1.638464 11 1 0 -0.883405 -0.335770 -0.192136 12 6 0 -0.929912 1.790275 0.203487 13 1 0 -1.336924 1.452801 1.197708 14 1 0 -1.799759 2.196196 -0.380218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817175 0.000000 3 H 1.100283 3.916478 0.000000 4 H 3.916478 1.100283 5.016027 0.000000 5 C 1.342778 2.425011 2.136505 3.439657 0.000000 6 H 2.139481 3.389939 2.503024 4.312744 1.099744 7 C 2.425011 1.342778 3.439657 2.136505 1.449471 8 H 3.389939 2.139481 4.312744 2.503024 2.186748 9 C 1.483346 2.528072 2.198021 3.501421 2.478845 10 H 2.117152 3.091105 2.619521 3.955527 3.082389 11 H 2.137122 3.410653 2.445089 4.319286 3.302163 12 C 2.528072 1.483346 3.501421 2.198021 2.876382 13 H 3.091105 2.117152 3.955527 2.619521 3.452405 14 H 3.410653 2.137122 4.319286 2.445089 3.822470 6 7 8 9 10 6 H 0.000000 7 C 2.186748 0.000000 8 H 2.467968 1.099744 0.000000 9 C 3.490064 2.876382 3.968640 0.000000 10 H 4.028515 3.452405 4.473932 1.126064 0.000000 11 H 4.216425 3.822470 4.918541 1.123440 1.804634 12 C 3.968640 2.478845 3.490064 1.520533 2.171360 13 H 4.473932 3.082389 4.028515 2.171360 3.033032 14 H 4.918541 3.302163 4.216425 2.163042 2.310050 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.310050 1.126064 0.000000 14 H 2.699247 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 -1.408357 -0.117889 2 6 0 0.025470 1.408357 -0.117889 3 1 0 0.004988 -2.508008 -0.096402 4 1 0 -0.004988 2.508008 -0.096402 5 6 0 0.025470 -0.724288 -1.272231 6 1 0 0.107287 -1.229311 -2.245727 7 6 0 -0.025470 0.724288 -1.272231 8 1 0 -0.107287 1.229311 -2.245727 9 6 0 -0.170798 -0.740833 1.198776 10 1 0 -1.236442 -0.878085 1.535802 11 1 0 0.476304 -1.262782 1.954385 12 6 0 0.170798 0.740833 1.198776 13 1 0 1.236442 0.878085 1.535802 14 1 0 -0.476304 1.262782 1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154915 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877234 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 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 0.912179 0.000000 14 H 0.000000 0.913747 Mulliken charges: 1 1 C -0.154915 2 C -0.154915 3 H 0.122766 4 H 0.122766 5 C -0.140047 6 H 0.127273 7 C -0.140047 8 H 0.127273 9 C -0.129151 10 H 0.087821 11 H 0.086253 12 C -0.129151 13 H 0.087821 14 H 0.086253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 2 C -0.032150 5 C -0.012773 7 C -0.012773 9 C 0.044923 12 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4313 Tot= 0.4313 N-N= 1.317332234757D+02 E-N=-2.214851797356D+02 KE=-2.018625443014D+01 Symmetry A KE=-1.162023761361D+01 Symmetry B KE=-8.566016816529D+00 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RAM1|ZDO|C6H8|AM2912|23-Jan-2015|0 ||# opt am1 geom=connectivity||Cyclohexadiene Optimisation AM1||0,1|C, 1.1085898901,0.4146078621,-0.3823397175|C,0.041240976,2.8814277083,0.4 614862784|H,1.5033629656,-0.5720308589,-0.6675065113|H,-0.3932743676,3 .8531813656,0.7398980111|C,1.9153697463,1.4011804772,0.0405469153|H,3. 0033518808,1.266929873,0.1283485715|C,1.3695977861,2.6945488925,0.4015 124601|H,2.0822490699,3.5032084945,0.6197675317|C,-0.3556346117,0.5936 141766,-0.5382862219|H,-0.5720048768,0.6976071973,-1.6384635952|H,-0.8 834052937,-0.3357701556,-0.192135764|C,-0.929912434,1.7902752788,0.203 4874525|H,-1.336923887,1.4528009535,1.1977075738|H,-1.7997589322,2.196 1962607,-0.3802183771||Version=EM64W-G09RevD.01|State=1-A|HF=0.0277113 |RMSD=3.353e-009|RMSF=5.620e-006|Dipole=-0.1569366,-0.058779,-0.026674 8|PG=C02 [X(C6H8)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 14:42:37 2015.