Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Ald er Cycloaddition\cyclohexadiene_am1_opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03671 0.81095 1.03544 C 1.01855 0.45715 -0.46148 C 1.37558 1.39805 -1.36967 C 1.68288 2.83586 -0.90581 C 1.34964 3.22655 0.34874 C 0.56482 2.26165 1.25389 H 0.38877 0.15555 1.57906 H 0.74901 -0.52779 -0.78109 H 1.45554 1.14013 -2.40504 H 2.1475 3.52787 -1.57674 H 1.60988 4.20407 0.69748 H -0.47289 2.3449 1.00666 H 0.71092 2.51702 2.28265 H 2.04007 0.70032 1.39031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 estimate D2E/DX2 ! ! R2 R(1,6) 1.5411 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3556 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5417 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3556 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5385 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.2656 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.0614 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.6117 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.722 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.6334 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2886 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.3553 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.3409 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.0436 estimate D2E/DX2 ! ! A12 A(4,3,9) 120.0688 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8834 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.0688 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0436 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.2886 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.3409 estimate D2E/DX2 ! ! A18 A(6,5,11) 120.3553 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.5385 estimate D2E/DX2 ! ! A20 A(1,6,12) 109.722 estimate D2E/DX2 ! ! A21 A(1,6,13) 108.6117 estimate D2E/DX2 ! ! A22 A(5,6,12) 108.0614 estimate D2E/DX2 ! ! A23 A(5,6,13) 110.2656 estimate D2E/DX2 ! ! A24 A(12,6,13) 109.6334 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 37.3331 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -144.0834 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 157.4415 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -23.975 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -82.7473 estimate D2E/DX2 ! ! D6 D(14,1,2,8) 95.8362 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -51.5413 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 67.5379 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -172.6366 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -172.6366 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -53.5574 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 66.2681 estimate D2E/DX2 ! ! D13 D(14,1,6,5) 67.5379 estimate D2E/DX2 ! ! D14 D(14,1,6,12) -173.3829 estimate D2E/DX2 ! ! D15 D(14,1,6,13) -53.5574 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -4.9542 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 174.2995 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 176.4621 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -4.2843 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -12.8327 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 167.9138 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 167.9138 estimate D2E/DX2 ! ! D23 D(9,3,4,10) -11.3396 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -4.9542 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 176.4621 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 174.2995 estimate D2E/DX2 ! ! D27 D(10,4,5,11) -4.2843 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -82.7473 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -144.0834 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 95.8362 estimate D2E/DX2 ! ! D33 D(11,5,6,13) -23.975 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 1.036714 0.810951 1.035440 2 6 0 1.018547 0.457151 -0.461480 3 6 0 1.375581 1.398050 -1.369672 4 6 0 1.682876 2.835860 -0.905809 5 6 0 1.349642 3.226546 0.348741 6 6 0 0.564821 2.261647 1.253894 7 1 0 0.388773 0.155553 1.579064 8 1 0 0.749013 -0.527786 -0.781090 9 1 0 1.455541 1.140132 -2.405039 10 1 0 2.147504 3.527868 -1.576738 11 1 0 1.609880 4.204074 0.697476 12 1 0 -0.472890 2.344898 1.006659 13 1 0 0.710915 2.517024 2.282650 14 1 0 2.040070 0.700316 1.390315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.498816 1.355572 0.000000 4 C 2.878581 2.509386 1.541719 0.000000 5 C 2.530727 2.904416 2.509386 1.355572 0.000000 6 C 1.541079 2.530727 2.878581 2.498816 1.538270 7 H 1.070000 2.156710 3.348527 3.877285 3.444991 8 H 2.274812 1.070000 2.108994 3.493103 3.966394 9 H 3.481476 2.105908 1.070000 2.274833 3.456536 10 H 3.929245 3.456536 2.274833 1.070000 2.105908 11 H 3.457748 3.966394 3.493103 2.108994 1.070000 12 H 2.152377 2.818405 3.155997 2.923338 2.128798 13 H 2.138308 3.444991 3.877285 3.348527 2.156710 14 H 1.070000 2.128798 2.923338 3.155997 2.818405 6 7 8 9 10 6 C 0.000000 7 H 2.138308 0.000000 8 H 3.457748 2.483355 0.000000 9 H 3.929245 4.240338 2.432764 0.000000 10 H 3.481476 4.942138 4.363159 2.620339 0.000000 11 H 2.274812 4.319585 5.031674 4.363159 2.432764 12 H 1.070000 2.421434 3.597417 4.099999 3.865207 13 H 1.070000 2.485025 4.319585 4.942138 4.240338 14 H 2.152377 1.749050 2.808925 3.865207 4.099999 11 12 13 14 11 H 0.000000 12 H 2.808925 0.000000 13 H 2.483355 1.749050 0.000000 14 H 3.597417 3.027674 2.421434 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 0.709697 -1.197064 0.300104 2 6 0 1.450683 0.100160 -0.066536 3 6 0 0.763699 1.268134 -0.104822 4 6 0 -0.763700 1.268133 0.104822 5 6 0 -1.450683 0.100159 0.066536 6 6 0 -0.709696 -1.197064 -0.300104 7 1 0 1.240100 -2.046217 -0.077403 8 1 0 2.501641 0.084432 -0.266883 9 1 0 1.282391 2.189608 -0.268359 10 1 0 -1.282392 2.189607 0.268359 11 1 0 -2.501641 0.084430 0.266883 12 1 0 -0.650627 -1.255195 -1.366889 13 1 0 -1.240099 -2.046218 0.077403 14 1 0 0.650628 -1.255194 1.366889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 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 131.3698809607 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) = 0.510118552863E-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 4.124327 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 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872104 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.124327 2 C -0.166491 3 C -0.140273 4 C -0.140273 5 C -0.166491 6 C -0.124327 7 H 0.083916 8 H 0.127839 9 H 0.127896 10 H 0.127896 11 H 0.127839 12 H 0.091440 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051029 2 C -0.038652 3 C -0.012377 4 C -0.012377 5 C -0.038652 6 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= 1.313698809607D+02 E-N=-2.207552433455D+02 KE=-2.017325237058D+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 -0.020846642 0.025440251 -0.060311482 2 6 0.013341571 0.048666541 0.020995455 3 6 0.004804252 0.045976092 0.051713004 4 6 -0.025861238 -0.062760604 0.014262546 5 6 -0.015725230 -0.050566552 -0.013527005 6 6 0.053748329 0.000785659 -0.042775741 7 1 -0.020973916 -0.022480159 0.016531591 8 1 -0.003587698 -0.018708809 0.001170058 9 1 0.001732961 0.003825172 -0.019041171 10 1 0.009521006 0.005145358 -0.016219652 11 1 -0.000283418 0.015623144 0.010958885 12 1 -0.034807898 0.003492709 -0.008382228 13 1 0.005136074 0.009855824 0.033091379 14 1 0.033801847 -0.004294626 0.011534360 ------------------------------------------------------------------- Cartesian Forces: Max 0.062760604 RMS 0.027407583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541751 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=-4.31474444D-02 EMin= 4.85562862D-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 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R2 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R3 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R4 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R5 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R6 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R7 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R8 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R9 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R10 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R11 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R12 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 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 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A2 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A3 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A4 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A5 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A6 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A7 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A8 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A9 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 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 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A14 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A15 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A16 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A17 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A18 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A21 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A22 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A23 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D2 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D3 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D4 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D5 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D6 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D7 -0.89957 0.00353 0.00000 0.02053 0.02061 -0.87896 D8 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D9 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D10 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D11 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D12 1.15660 0.00178 0.00000 0.01429 0.01439 1.17099 D13 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D14 -3.02610 -0.00154 0.00000 -0.00489 -0.00493 -3.03103 D15 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D16 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D17 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D18 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D19 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D20 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D21 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D22 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D23 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 D24 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D25 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D26 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D27 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D28 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D29 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D30 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D31 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D32 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D33 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.143072 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038323 0.824613 1.014888 2 6 0 1.026230 0.505169 -0.438941 3 6 0 1.374249 1.438847 -1.334254 4 6 0 1.670275 2.783956 -0.897570 5 6 0 1.337652 3.175096 0.339696 6 6 0 0.576641 2.258689 1.232372 7 1 0 0.369181 0.135376 1.566801 8 1 0 0.755282 -0.504770 -0.744246 9 1 0 1.457154 1.215843 -2.397108 10 1 0 2.152372 3.457323 -1.604976 11 1 0 1.587750 4.168416 0.710329 12 1 0 -0.498222 2.350830 0.975022 13 1 0 0.730988 2.537583 2.293410 14 1 0 2.079115 0.705315 1.378986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488560 0.000000 3 C 2.451244 1.339573 0.000000 4 C 2.809962 2.412054 1.444867 0.000000 5 C 2.463788 2.798530 2.412054 1.339573 0.000000 6 C 1.522176 2.463788 2.809962 2.451244 1.488560 7 H 1.107884 2.142770 3.335464 3.844600 3.418131 8 H 2.223045 1.089313 2.123412 3.417081 3.880142 9 H 3.459797 2.127244 1.089157 2.180140 3.367944 10 H 3.877622 3.367944 2.180140 1.089157 2.127244 11 H 3.402299 3.880142 3.417081 2.123412 1.089313 12 H 2.166078 2.780235 3.109760 2.897685 2.110328 13 H 2.159477 3.418131 3.844600 3.335464 2.142770 14 H 1.109076 2.110328 2.897685 3.109760 2.780235 6 7 8 9 10 6 C 0.000000 7 H 2.159477 0.000000 8 H 3.402299 2.428951 0.000000 9 H 3.877622 4.250137 2.486983 0.000000 10 H 3.459797 4.926994 4.288461 2.476900 0.000000 11 H 2.223045 4.299287 4.964621 4.288461 2.486983 12 H 1.109076 2.451699 3.561125 4.059919 3.860875 13 H 1.107884 2.535639 4.299287 4.926994 4.250137 14 H 2.166078 1.812176 2.779381 3.860875 4.059919 11 12 13 14 11 H 0.000000 12 H 2.779381 0.000000 13 H 2.428951 1.812176 0.000000 14 H 3.561125 3.084408 2.451699 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 1.172492 0.703329 0.290833 2 6 0 -0.094723 1.397672 -0.066751 3 6 0 -1.246408 0.714630 -0.105896 4 6 0 -1.246408 -0.714630 0.105896 5 6 0 -0.094723 -1.397672 0.066751 6 6 0 1.172492 -0.703329 -0.290833 7 1 0 2.043556 1.263673 -0.102447 8 1 0 -0.059443 2.468006 -0.266104 9 1 0 -2.202424 1.206070 -0.281344 10 1 0 -2.202424 -1.206070 0.281344 11 1 0 -0.059443 -2.468006 0.266104 12 1 0 1.230140 -0.652745 -1.397253 13 1 0 2.043556 -1.263674 0.102447 14 1 0 1.230140 0.652745 1.397253 --------------------------------------------------------------------- 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 132.6018562013 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.315725867771E-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 -0.011320006 0.003562535 -0.008937044 2 6 0.000940000 -0.002181541 0.002937126 3 6 0.000797348 -0.000653218 -0.003100879 4 6 0.000947691 0.002044187 -0.002366659 5 6 -0.002686641 0.000789296 0.002535430 6 6 0.014729146 -0.000845113 -0.001744432 7 1 -0.003317577 -0.005495190 0.005197318 8 1 -0.000108675 -0.007032228 0.000453599 9 1 -0.000740376 -0.000535789 -0.007795232 10 1 0.004801847 0.003773186 -0.004930133 11 1 -0.001137416 0.006038970 0.003450641 12 1 -0.009864105 0.000770103 0.000766301 13 1 -0.000870592 0.002156803 0.007925011 14 1 0.007829355 -0.002392000 0.005608953 ------------------------------------------------------------------- Cartesian Forces: Max 0.014729146 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. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413195 trying DSYEV. 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=-4.64709255D-03 EMin= 4.83274874D-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 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R2 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R3 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R4 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R5 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R6 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R7 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R8 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R9 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R10 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R11 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R12 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 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 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A2 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A3 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A4 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A5 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A6 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A7 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A8 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A9 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 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 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A14 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A15 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A16 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A17 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A18 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A21 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A22 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A23 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D2 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D3 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D4 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D5 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D6 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D7 -0.87896 0.00160 0.00025 0.10286 0.10365 -0.77531 D8 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D9 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D10 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D11 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D12 1.17099 -0.00205 0.00017 0.03133 0.03161 1.20260 D13 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D14 -3.03103 0.00205 -0.00006 0.11190 0.11142 -2.91961 D15 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D16 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D17 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D18 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D19 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D20 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D21 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D22 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D23 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 D24 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D25 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D26 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D27 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D28 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D29 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D30 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D31 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D32 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D33 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.149085 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 1.006101 0.812826 1.006807 2 6 0 1.046489 0.493629 -0.449743 3 6 0 1.393807 1.435513 -1.351139 4 6 0 1.662908 2.797008 -0.918881 5 6 0 1.325235 3.192886 0.325927 6 6 0 0.606017 2.268208 1.249371 7 1 0 0.298190 0.129682 1.548675 8 1 0 0.809348 -0.540162 -0.742854 9 1 0 1.477899 1.217597 -2.428083 10 1 0 2.152442 3.472161 -1.639221 11 1 0 1.537438 4.206799 0.697177 12 1 0 -0.497383 2.383428 1.053914 13 1 0 0.798706 2.540669 2.321789 14 1 0 2.039793 0.642041 1.420670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491662 0.000000 3 C 2.469406 1.349181 0.000000 4 C 2.841944 2.430147 1.453592 0.000000 5 C 2.496024 2.822296 2.430147 1.349181 0.000000 6 C 1.528739 2.496024 2.841944 2.469406 1.491662 7 H 1.123140 2.164737 3.363702 3.881483 3.454440 8 H 2.220495 1.100398 2.148231 3.449095 3.917153 9 H 3.490688 2.150366 1.101983 2.192363 3.392586 10 H 3.922707 3.392586 2.192363 1.101983 2.150366 11 H 3.449238 3.917153 3.449095 2.148231 1.100398 12 H 2.174736 2.866333 3.203033 2.954627 2.122999 13 H 2.181200 3.454440 3.881483 3.363702 2.164737 14 H 1.126486 2.122999 2.954627 3.203033 2.866333 6 7 8 9 10 6 C 0.000000 7 H 2.181200 0.000000 8 H 3.449238 2.441532 0.000000 9 H 3.922707 4.288342 2.525209 0.000000 10 H 3.490688 4.977258 4.325057 2.482009 0.000000 11 H 2.220495 4.345534 5.013725 4.325057 2.525209 12 H 1.126486 2.440716 3.671961 4.169557 3.931906 13 H 1.123140 2.580906 4.345534 4.977258 4.288342 14 H 2.174736 1.819911 2.755438 3.931906 4.169557 11 12 13 14 11 H 0.000000 12 H 2.755438 0.000000 13 H 2.441532 1.819911 0.000000 14 H 3.671961 3.099065 2.440716 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 0.306181 0.700367 -1.183917 2 6 0 0.043850 1.410466 0.101383 3 6 0 -0.043850 0.725472 1.260426 4 6 0 0.043850 -0.725472 1.260426 5 6 0 -0.043850 -1.410466 0.101383 6 6 0 -0.306181 -0.700367 -1.183917 7 1 0 -0.089962 1.287313 -2.055701 8 1 0 -0.045003 2.506459 0.059184 9 1 0 -0.190132 1.226353 2.231037 10 1 0 0.190132 -1.226353 2.231037 11 1 0 0.045003 -2.506459 0.059184 12 1 0 -1.423072 -0.613119 -1.301866 13 1 0 0.089962 -1.287313 -2.055701 14 1 0 1.423072 0.613119 -1.301866 --------------------------------------------------------------------- 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706706 -0.023818 -0.706706 0.023818 Ang= -90.07 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) = 0.292678679393E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.002176420 0.004465599 -0.002861905 2 6 0.001193508 0.004890367 -0.001378975 3 6 -0.002349810 -0.003098345 0.003397329 4 6 -0.000350791 0.000945698 0.005064167 5 6 0.000450223 -0.003580150 -0.003771147 6 6 0.003983925 -0.003024838 -0.002801353 7 1 0.001310564 0.001779093 -0.001560679 8 1 0.001595530 0.001243976 0.000768499 9 1 -0.000393383 0.000184885 0.002092677 10 1 -0.000794640 -0.001131858 0.001629625 11 1 -0.001564226 -0.001219024 -0.000866580 12 1 0.000771106 0.000189599 0.001983772 13 1 0.000019931 -0.000718556 -0.002608017 14 1 -0.001695518 -0.000926448 0.000912587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064167 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= 3.87942414D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891834 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 3.75D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R2 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R3 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R4 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R5 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R6 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R7 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R8 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R9 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R10 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R11 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R12 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 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 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A2 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A3 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A4 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A5 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A6 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A7 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A8 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A9 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 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 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A14 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A15 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A16 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A17 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A18 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A21 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A22 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A23 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D2 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D3 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D4 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D5 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D6 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D7 -0.77531 0.00028 0.00058 0.09086 0.09156 -0.68375 D8 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D9 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D10 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D11 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D12 1.20260 0.00011 0.00018 0.08348 0.08385 1.28645 D13 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D14 -2.91961 0.00104 0.00062 0.12848 0.12888 -2.79073 D15 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D16 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D17 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D18 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D19 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D20 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D21 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D22 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D23 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 D24 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D25 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D26 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D27 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D28 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D29 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D30 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D31 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D32 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D33 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.173099 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 0.978927 0.813165 0.994452 2 6 0 1.063291 0.496529 -0.453494 3 6 0 1.407163 1.434865 -1.351279 4 6 0 1.651870 2.799504 -0.926006 5 6 0 1.313824 3.194284 0.312789 6 6 0 0.635252 2.269512 1.255265 7 1 0 0.223015 0.156216 1.501415 8 1 0 0.873569 -0.548516 -0.740505 9 1 0 1.514381 1.210075 -2.424356 10 1 0 2.119245 3.482302 -1.653239 11 1 0 1.481984 4.222141 0.667358 12 1 0 -0.477936 2.412361 1.137383 13 1 0 0.890306 2.527227 2.317587 14 1 0 1.982097 0.582621 1.457041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484562 0.000000 3 C 2.464213 1.343406 0.000000 4 C 2.843686 2.423507 1.450165 0.000000 5 C 2.499309 2.815642 2.423507 1.343406 0.000000 6 C 1.518908 2.499309 2.843686 2.464213 1.484562 7 H 1.122496 2.154889 3.342904 3.862767 3.439847 8 H 2.208019 1.100221 2.142794 3.442296 3.913029 9 H 3.483173 2.144044 1.101599 2.188662 3.386631 10 H 3.928725 3.386631 2.188662 1.101599 2.144044 11 H 3.461383 3.913029 3.442296 2.142794 1.100221 12 H 2.168019 2.928597 3.271473 2.990573 2.121735 13 H 2.167152 3.439847 3.862767 3.342904 2.154889 14 H 1.128490 2.121735 2.990573 3.271473 2.928597 6 7 8 9 10 6 C 0.000000 7 H 2.167152 0.000000 8 H 3.461383 2.438456 0.000000 9 H 3.928725 4.264964 2.517665 0.000000 10 H 3.483173 4.960885 4.316513 2.474570 0.000000 11 H 2.208019 4.337326 5.011128 4.316513 2.517665 12 H 1.128490 2.390406 3.757634 4.254504 3.959507 13 H 1.122496 2.594823 4.337326 4.960885 4.264964 14 H 2.168019 1.810569 2.708784 3.959507 4.254504 11 12 13 14 11 H 0.000000 12 H 2.708784 0.000000 13 H 2.438456 1.810569 0.000000 14 H 3.757634 3.082514 2.390406 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 0.268271 0.710494 -1.184185 2 6 0 0.040325 1.407243 0.106746 3 6 0 -0.040325 0.723960 1.260591 4 6 0 0.040325 -0.723960 1.260591 5 6 0 -0.040325 -1.407243 0.106746 6 6 0 -0.268271 -0.710494 -1.184185 7 1 0 -0.194684 1.282722 -2.031667 8 1 0 -0.013810 2.505526 0.070261 9 1 0 -0.168751 1.225723 2.232837 10 1 0 0.168751 -1.225723 2.232837 11 1 0 0.013810 -2.505526 0.070261 12 1 0 -1.380993 -0.684347 -1.370342 13 1 0 0.194684 -1.282722 -2.031667 14 1 0 1.380993 0.684347 -1.370342 --------------------------------------------------------------------- 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 131.9848765404 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005752 Ang= -0.66 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) = 0.283157341486E-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 0.000883557 -0.000876116 0.002117528 2 6 0.000403563 -0.001616723 -0.000288391 3 6 0.000207827 -0.001125161 -0.002633159 4 6 0.001112639 0.002177703 -0.001504111 5 6 -0.000400340 0.001619293 0.000278291 6 6 -0.002009871 -0.000021668 0.001411427 7 1 0.000197952 0.000445215 -0.000990734 8 1 0.000353732 0.000744115 0.000086815 9 1 -0.000298562 0.000166787 0.001371314 10 1 -0.000480709 -0.000787943 0.001070290 11 1 -0.000235876 -0.000650172 -0.000456080 12 1 0.001338692 0.000382764 0.000843752 13 1 0.000440698 0.000063853 -0.001010279 14 1 -0.001513302 -0.000521946 -0.000296663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633159 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 0.001610837 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=-5.04557722D-04 EMin= 2.47155713D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613171 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 2.14D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R2 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R3 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R4 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R5 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R6 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R7 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R8 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R9 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R10 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R11 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R12 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 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 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A2 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A3 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A4 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A5 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A6 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A7 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A8 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A9 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 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 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A14 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A15 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A16 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A17 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A18 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A21 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A22 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A23 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D2 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D3 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D4 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D5 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D6 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D7 -0.68375 0.00038 0.04357 0.06596 0.10955 -0.57419 D8 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D9 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D10 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D11 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D12 1.28645 0.00052 0.03990 0.08339 0.12357 1.41002 D13 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D14 -2.79073 0.00017 0.06133 0.07972 0.14073 -2.65000 D15 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D16 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D17 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D18 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D19 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D20 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D21 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D22 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D23 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 D24 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D25 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D26 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D27 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D28 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D29 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D30 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D31 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D32 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D33 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.196555 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 0.951760 0.807924 0.988524 2 6 0 1.090851 0.494465 -0.455588 3 6 0 1.431577 1.432191 -1.353460 4 6 0 1.632541 2.806231 -0.939757 5 6 0 1.291935 3.200868 0.297114 6 6 0 0.660189 2.272975 1.268182 7 1 0 0.140490 0.180283 1.441927 8 1 0 0.936650 -0.555391 -0.741373 9 1 0 1.561415 1.200655 -2.419890 10 1 0 2.076670 3.495276 -1.671676 11 1 0 1.429437 4.237413 0.635220 12 1 0 -0.452875 2.447763 1.236642 13 1 0 0.994319 2.520289 2.309748 14 1 0 1.912030 0.511344 1.498798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484272 0.000000 3 C 2.470794 1.342237 0.000000 4 C 2.859189 2.423244 1.448973 0.000000 5 C 2.513951 2.816313 2.423244 1.342237 0.000000 6 C 1.519735 2.513951 2.859189 2.470794 1.484272 7 H 1.121457 2.145335 3.323909 3.846329 3.429339 8 H 2.202589 1.098930 2.137776 3.438622 3.913331 9 H 3.484710 2.139771 1.098972 2.184886 3.384609 10 H 3.945117 3.384609 2.184886 1.098972 2.139771 11 H 3.480573 3.913331 3.438622 2.137776 1.098930 12 H 2.173392 3.010333 3.360234 3.035486 2.119963 13 H 2.163247 3.429339 3.846329 3.323909 2.145335 14 H 1.127146 2.119963 3.035486 3.360234 3.010333 6 7 8 9 10 6 C 0.000000 7 H 2.163247 0.000000 8 H 3.480573 2.437598 0.000000 9 H 3.945117 4.239554 2.508276 0.000000 10 H 3.484710 4.942925 4.309642 2.467914 0.000000 11 H 2.202589 4.332720 5.010869 4.309642 2.508276 12 H 1.127146 2.352805 3.855159 4.356933 3.994271 13 H 1.121457 2.637757 4.332720 4.942925 4.239554 14 H 2.173392 1.803105 2.666018 3.994271 4.356933 11 12 13 14 11 H 0.000000 12 H 2.666018 0.000000 13 H 2.437598 1.803105 0.000000 14 H 3.855159 3.067771 2.352805 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 0.225342 0.725686 -1.191239 2 6 0 0.033900 1.407748 0.113063 3 6 0 -0.033900 0.723693 1.265917 4 6 0 0.033900 -0.723693 1.265917 5 6 0 -0.033900 -1.407748 0.113063 6 6 0 -0.225342 -0.725686 -1.191239 7 1 0 -0.322186 1.278920 -1.998587 8 1 0 -0.010623 2.505412 0.084808 9 1 0 -0.149479 1.224870 2.237103 10 1 0 0.149479 -1.224870 2.237103 11 1 0 0.010623 -2.505412 0.084808 12 1 0 -1.321121 -0.779386 -1.449776 13 1 0 0.322186 -1.278920 -1.998587 14 1 0 1.321121 0.779386 -1.449776 --------------------------------------------------------------------- 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 131.8831910646 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.278685699904E-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 0.000540282 -0.000323526 0.000642084 2 6 -0.000068562 -0.000770750 0.001073246 3 6 -0.000449357 -0.000268799 -0.001509548 4 6 0.001159451 0.000834814 -0.000715310 5 6 -0.000637956 0.000207585 0.001140409 6 6 -0.000842296 0.000082790 0.000304184 7 1 -0.000807199 -0.000268530 -0.000167864 8 1 0.000045183 -0.000516132 -0.000120227 9 1 0.000295002 -0.000314531 -0.000479992 10 1 -0.000024628 0.000530046 -0.000367142 11 1 -0.000043355 0.000517589 0.000114498 12 1 0.000572696 -0.000254633 -0.000088024 13 1 0.000720702 0.000199583 0.000438877 14 1 -0.000459962 0.000344492 -0.000265190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509548 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 0.001867544 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=-2.81622341D-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 5.57D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R2 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R3 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R4 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R5 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R6 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R7 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R8 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R9 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R10 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R11 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R12 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 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 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A2 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A3 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A4 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A5 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A6 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A7 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A8 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A9 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 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 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A14 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A15 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A16 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A17 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A18 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A21 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A22 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A23 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D2 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D3 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D4 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D5 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D6 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D7 -0.57419 0.00015 0.05301 0.02536 0.07838 -0.49581 D8 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D9 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D10 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D11 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D12 1.41002 0.00027 0.05980 0.02767 0.08767 1.49768 D13 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D14 -2.65000 -0.00003 0.06810 0.02331 0.09115 -2.55884 D15 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D16 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D17 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D18 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D19 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D20 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D21 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D22 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D23 -0.18890 0.00026 0.00810 0.04193 0.05001 -0.13889 D24 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D25 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D26 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D27 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D28 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D29 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D30 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D31 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D32 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D33 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.146288 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 0.929703 0.805173 0.983763 2 6 0 1.104753 0.493049 -0.455911 3 6 0 1.445409 1.430046 -1.355991 4 6 0 1.622211 2.811168 -0.948198 5 6 0 1.280441 3.204203 0.289894 6 6 0 0.680617 2.274427 1.278049 7 1 0 0.078716 0.201815 1.399111 8 1 0 0.980601 -0.562703 -0.737605 9 1 0 1.606986 1.189593 -2.416533 10 1 0 2.035681 3.509991 -1.689388 11 1 0 1.390082 4.248388 0.617052 12 1 0 -0.428205 2.469311 1.303170 13 1 0 1.071731 2.511221 2.303569 14 1 0 1.858264 0.466604 1.523429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483484 0.000000 3 C 2.476059 1.343188 0.000000 4 C 2.869853 2.425651 1.450879 0.000000 5 C 2.521868 2.817348 2.425651 1.343188 0.000000 6 C 1.518997 2.521868 2.869853 2.476059 1.483484 7 H 1.122824 2.139784 3.311644 3.834183 3.418895 8 H 2.199268 1.099716 2.137638 3.440787 3.916023 9 H 3.488338 2.140432 1.099397 2.187635 3.389695 10 H 3.960424 3.389695 2.187635 1.099397 2.140432 11 H 3.493158 3.916023 3.440787 2.137638 1.099716 12 H 2.171472 3.057767 3.414915 3.064267 2.118081 13 H 2.161633 3.418895 3.834183 3.311644 2.139784 14 H 1.126098 2.118081 3.064267 3.414915 3.057767 6 7 8 9 10 6 C 0.000000 7 H 2.161633 0.000000 8 H 3.493158 2.442015 0.000000 9 H 3.960424 4.227346 2.506332 0.000000 10 H 3.488338 4.930777 4.313458 2.469163 0.000000 11 H 2.199268 4.325049 5.014914 4.313458 2.506332 12 H 1.126098 2.325449 3.916964 4.428982 4.013621 13 H 1.122824 2.671606 4.325049 4.930777 4.227346 14 H 2.171472 1.803431 2.634775 4.013621 4.428982 11 12 13 14 11 H 0.000000 12 H 2.634775 0.000000 13 H 2.442015 1.803431 0.000000 14 H 3.916964 3.047506 2.325449 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 0.194585 0.734149 -1.195642 2 6 0 0.029961 1.408355 0.115491 3 6 0 -0.029961 0.724821 1.270197 4 6 0 0.029961 -0.724821 1.270197 5 6 0 -0.029961 -1.408355 0.115491 6 6 0 -0.194585 -0.734149 -1.195642 7 1 0 -0.411347 1.270891 -1.973773 8 1 0 0.002551 2.507456 0.090938 9 1 0 -0.118534 1.228878 2.243210 10 1 0 0.118534 -1.228878 2.243210 11 1 0 -0.002551 -2.507456 0.090938 12 1 0 -1.273769 -0.836263 -1.500652 13 1 0 0.411347 -1.270891 -1.973773 14 1 0 1.273769 0.836263 -1.500652 --------------------------------------------------------------------- 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 131.7840395477 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.277439219801E-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 -0.000263877 -0.000827498 0.000109382 2 6 0.000697321 0.000310147 -0.000299270 3 6 0.000839197 0.000467624 0.000730220 4 6 -0.001027104 -0.000617405 -0.000141472 5 6 -0.000368615 -0.000048136 -0.000730626 6 6 0.000042752 0.000651240 0.000583446 7 1 -0.000304464 -0.000140620 -0.000047426 8 1 -0.000299442 -0.000137758 -0.000173362 9 1 -0.000219301 -0.000011353 -0.000157259 10 1 0.000265470 0.000048155 0.000012602 11 1 0.000322831 0.000156401 0.000100081 12 1 -0.000047679 -0.000048900 -0.000132861 13 1 0.000257669 0.000103319 0.000194045 14 1 0.000105243 0.000094785 -0.000047500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027104 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=-8.59535133D-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 3.04D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R2 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R3 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R4 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R5 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R6 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R7 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R8 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R9 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R10 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R11 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R12 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 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 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A2 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A3 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A4 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A5 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A6 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A7 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A8 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A9 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 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 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A14 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A15 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A16 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A17 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A18 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A21 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A22 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A23 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D2 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D3 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D4 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D5 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D6 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D7 -0.49581 0.00030 0.01783 0.01194 0.02975 -0.46606 D8 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D9 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D10 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D11 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D12 1.49768 0.00015 0.02024 0.00975 0.03013 1.52781 D13 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D14 -2.55884 -0.00012 0.02465 0.00549 0.02997 -2.52887 D15 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D16 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D17 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D18 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D19 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D20 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D21 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D22 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D23 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 D24 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D25 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D26 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D27 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D28 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D29 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D30 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D31 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D32 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D33 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.045738 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 0.923216 0.804003 0.982626 2 6 0 1.113167 0.492642 -0.455286 3 6 0 1.454063 1.429270 -1.355149 4 6 0 1.614500 2.812694 -0.951993 5 6 0 1.273098 3.205464 0.285914 6 6 0 0.686430 2.275060 1.281297 7 1 0 0.060120 0.207831 1.384458 8 1 0 0.991381 -0.563520 -0.737825 9 1 0 1.618129 1.187308 -2.415155 10 1 0 2.025412 3.512972 -1.693504 11 1 0 1.381191 4.250711 0.611352 12 1 0 -0.420879 2.474234 1.324507 13 1 0 1.095934 2.509674 2.300653 14 1 0 1.841229 0.453941 1.532516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483447 0.000000 3 C 2.477488 1.342847 0.000000 4 C 2.873233 2.425015 1.449875 0.000000 5 C 2.524844 2.816800 2.425015 1.342847 0.000000 6 C 1.519632 2.524844 2.873233 2.477488 1.483447 7 H 1.123310 2.138851 3.307633 3.828892 3.415247 8 H 2.198799 1.100062 2.136908 3.439908 3.915692 9 H 3.489232 2.139775 1.099580 2.186947 3.389362 10 H 3.964218 3.389362 2.186947 1.099580 2.139775 11 H 3.496768 3.915692 3.439908 2.136908 1.100062 12 H 2.170978 3.073706 3.433353 3.072422 2.117293 13 H 2.162485 3.415247 3.828892 3.307633 2.138851 14 H 1.125909 2.117293 3.072422 3.433353 3.073706 6 7 8 9 10 6 C 0.000000 7 H 2.162485 0.000000 8 H 3.496768 2.442605 0.000000 9 H 3.964218 4.221827 2.504325 0.000000 10 H 3.489232 4.925463 4.312810 2.468881 0.000000 11 H 2.198799 4.322939 5.014883 4.312810 2.504325 12 H 1.125909 2.317657 3.933909 4.449585 4.021406 13 H 1.123310 2.685294 4.322939 4.925463 4.221827 14 H 2.170978 1.804118 2.629053 4.021406 4.449585 11 12 13 14 11 H 0.000000 12 H 2.629053 0.000000 13 H 2.442605 1.804118 0.000000 14 H 3.933909 3.040063 2.317657 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 0.182483 0.737577 -1.197297 2 6 0 0.027094 1.408139 0.116788 3 6 0 -0.027094 0.724431 1.271276 4 6 0 0.027094 -0.724431 1.271276 5 6 0 -0.027094 -1.408139 0.116788 6 6 0 -0.182483 -0.737577 -1.197297 7 1 0 -0.443861 1.267158 -1.964800 8 1 0 -0.006892 2.507432 0.093620 9 1 0 -0.116902 1.228893 2.244174 10 1 0 0.116902 -1.228893 2.244174 11 1 0 0.006892 -2.507432 0.093620 12 1 0 -1.255213 -0.857284 -1.517597 13 1 0 0.443861 -1.267158 -1.964800 14 1 0 1.255213 0.857284 -1.517597 --------------------------------------------------------------------- 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 131.7623858208 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.277180188610E-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 -0.000086072 -0.000515871 0.000037404 2 6 0.000036928 -0.000034269 -0.000075806 3 6 -0.000260258 0.000221826 0.000001946 4 6 0.000244621 -0.000234290 0.000047047 5 6 0.000006230 0.000068670 -0.000059416 6 6 -0.000021237 0.000430335 0.000298817 7 1 -0.000058420 0.000003391 -0.000095027 8 1 0.000040279 -0.000069266 -0.000024154 9 1 0.000105999 -0.000046504 -0.000052397 10 1 -0.000065291 0.000078953 -0.000075149 11 1 -0.000029670 0.000077722 -0.000009085 12 1 -0.000148957 0.000013915 -0.000018792 13 1 0.000100686 0.000030299 -0.000037401 14 1 0.000135163 -0.000024910 0.000062012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515871 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=-1.33048879D-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 3.97D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R2 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R3 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R4 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R5 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R6 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R7 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R8 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R9 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R10 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R11 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R12 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 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 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A2 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A3 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A4 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A5 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A6 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A7 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A8 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A9 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 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 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A14 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A15 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A16 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A17 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A18 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A21 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A22 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A23 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D2 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D3 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D4 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D5 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D6 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D7 -0.46606 0.00003 0.01636 0.00185 0.01821 -0.44785 D8 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D9 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D10 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D11 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D12 1.52781 0.00008 0.01830 0.00190 0.02027 1.54808 D13 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D14 -2.52887 -0.00004 0.01965 0.00037 0.01994 -2.50893 D15 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D16 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D17 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D18 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D19 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D20 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D21 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D22 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D23 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 D24 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D25 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D26 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D27 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D28 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D29 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D30 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D31 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D32 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D33 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.032116 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918335 0.802908 0.981677 2 6 0 1.116569 0.492297 -0.455336 3 6 0 1.457020 1.429133 -1.355030 4 6 0 1.611975 2.813177 -0.953466 5 6 0 1.270269 3.206265 0.284166 6 6 0 0.690824 2.275768 1.283767 7 1 0 0.046987 0.212373 1.374363 8 1 0 1.001066 -0.564825 -0.737592 9 1 0 1.628337 1.185613 -2.413625 10 1 0 2.015913 3.515233 -1.697258 11 1 0 1.372888 4.253118 0.606789 12 1 0 -0.415257 2.479350 1.339434 13 1 0 1.112930 2.508211 2.298646 14 1 0 1.829132 0.443665 1.537873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483503 0.000000 3 C 2.478415 1.342764 0.000000 4 C 2.875256 2.424880 1.449429 0.000000 5 C 2.527154 2.817110 2.424880 1.342764 0.000000 6 C 1.520637 2.527154 2.875256 2.478415 1.483503 7 H 1.123469 2.137794 3.304283 3.825200 3.412966 8 H 2.198505 1.100235 2.136584 3.439580 3.916323 9 H 3.489791 2.139506 1.099670 2.186617 3.389591 10 H 3.967124 3.389591 2.186617 1.099670 2.139506 11 H 3.500159 3.916323 3.439580 2.136584 1.100235 12 H 2.171846 3.084813 3.445071 3.078718 2.117308 13 H 2.163408 3.412966 3.825200 3.304283 2.137794 14 H 1.126038 2.117308 3.078718 3.445071 3.084813 6 7 8 9 10 6 C 0.000000 7 H 2.163408 0.000000 8 H 3.500159 2.444311 0.000000 9 H 3.967124 4.218615 2.503316 0.000000 10 H 3.489791 4.921423 4.312510 2.467899 0.000000 11 H 2.198505 4.321436 5.015794 4.312510 2.503316 12 H 1.126038 2.313887 3.948039 4.464917 4.025561 13 H 1.123469 2.694700 4.321436 4.921423 4.218615 14 H 2.171846 1.804515 2.623068 4.025561 4.464917 11 12 13 14 11 H 0.000000 12 H 2.623068 0.000000 13 H 2.444311 1.804515 0.000000 14 H 3.948039 3.036557 2.313887 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 0.175615 0.739759 -1.198319 2 6 0 0.026314 1.408309 0.117558 3 6 0 -0.026314 0.724236 1.271808 4 6 0 0.026314 -0.724236 1.271808 5 6 0 -0.026314 -1.408309 0.117558 6 6 0 -0.175615 -0.739759 -1.198319 7 1 0 -0.463380 1.265161 -1.958465 8 1 0 -0.004640 2.507893 0.095758 9 1 0 -0.110063 1.229031 2.245174 10 1 0 0.110063 -1.229031 2.245174 11 1 0 0.004640 -2.507893 0.095758 12 1 0 -1.244145 -0.870214 -1.528751 13 1 0 0.463380 -1.265161 -1.958465 14 1 0 1.244145 0.870214 -1.528751 --------------------------------------------------------------------- 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 131.7408749410 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.277123541022E-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 -0.000138600 0.000027102 -0.000023035 2 6 0.000004404 -0.000056700 0.000102551 3 6 0.000092095 -0.000072521 -0.000023701 4 6 -0.000073138 0.000087632 -0.000035694 5 6 -0.000067641 0.000006294 0.000095583 6 6 0.000130772 -0.000033341 0.000047561 7 1 0.000025324 0.000073835 -0.000041236 8 1 -0.000015733 0.000001856 0.000011254 9 1 -0.000018842 -0.000015366 -0.000051148 10 1 0.000041399 0.000033347 -0.000019529 11 1 0.000007086 -0.000008749 0.000015839 12 1 -0.000015846 -0.000041560 -0.000017337 13 1 0.000011940 -0.000044132 -0.000075519 14 1 0.000016779 0.000042304 0.000014411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138600 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=-2.54799060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 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 6.46D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R2 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R3 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R4 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R5 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R6 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R7 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R8 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R9 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R10 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R11 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R12 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 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 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A2 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A3 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A4 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A5 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A6 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A7 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A8 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A9 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 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 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A14 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A15 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A16 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A17 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A18 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A21 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A22 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A23 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D2 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D3 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D4 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D5 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D6 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D7 -0.44785 0.00002 0.00668 0.00039 0.00707 -0.44078 D8 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D9 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D10 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D11 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D12 1.54808 0.00000 0.00714 0.00033 0.00750 1.55558 D13 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D14 -2.50893 0.00001 0.00757 0.00031 0.00784 -2.50109 D15 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D16 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D17 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D18 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D19 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D20 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D21 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D22 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D23 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 D24 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D25 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D26 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D27 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D28 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D29 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D30 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D31 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D32 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D33 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012142 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916559 0.802823 0.981187 2 6 0 1.118091 0.492164 -0.455193 3 6 0 1.458713 1.428879 -1.355007 4 6 0 1.610529 2.813628 -0.954266 5 6 0 1.268916 3.206534 0.283494 6 6 0 0.692546 2.275810 1.284426 7 1 0 0.042117 0.214707 1.370560 8 1 0 1.004316 -0.565289 -0.737066 9 1 0 1.631685 1.184817 -2.413278 10 1 0 2.012849 3.516255 -1.698495 11 1 0 1.369854 4.253754 0.605588 12 1 0 -0.413071 2.480626 1.344876 13 1 0 1.119355 2.507117 2.297575 14 1 0 1.824528 0.440461 1.540008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483345 0.000000 3 C 2.478645 1.342805 0.000000 4 C 2.875919 2.425029 1.449541 0.000000 5 C 2.527599 2.817129 2.425029 1.342805 0.000000 6 C 1.520469 2.527599 2.875919 2.478645 1.483345 7 H 1.123450 2.137305 3.302979 3.823495 3.411418 8 H 2.198142 1.100274 2.136594 3.439730 3.916402 9 H 3.489945 2.139543 1.099738 2.186821 3.389915 10 H 3.968030 3.389915 2.186821 1.099738 2.139543 11 H 3.500781 3.916402 3.439730 2.136594 1.100274 12 H 2.171453 3.088477 3.449510 3.080893 2.117205 13 H 2.163012 3.411418 3.823495 3.302979 2.137305 14 H 1.126053 2.117205 3.080893 3.449510 3.088477 6 7 8 9 10 6 C 0.000000 7 H 2.163012 0.000000 8 H 3.500781 2.444649 0.000000 9 H 3.968030 4.217258 2.503227 0.000000 10 H 3.489945 4.919664 4.312827 2.468158 0.000000 11 H 2.198142 4.319949 5.015925 4.312827 2.503227 12 H 1.126053 2.311329 3.952350 4.470332 4.027372 13 H 1.123450 2.697210 4.319949 4.919664 4.217258 14 H 2.171453 1.804624 2.620944 4.027372 4.470332 11 12 13 14 11 H 0.000000 12 H 2.620944 0.000000 13 H 2.444649 1.804624 0.000000 14 H 3.952350 3.034337 2.311329 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 0.172706 0.740357 -1.198549 2 6 0 0.025732 1.408329 0.117705 3 6 0 -0.025732 0.724314 1.272087 4 6 0 0.025732 -0.724314 1.272087 5 6 0 -0.025732 -1.408329 0.117705 6 6 0 -0.172706 -0.740357 -1.198549 7 1 0 -0.471249 1.263590 -1.955972 8 1 0 -0.005057 2.507958 0.095984 9 1 0 -0.108489 1.229301 2.245515 10 1 0 0.108489 -1.229301 2.245515 11 1 0 0.005057 -2.507958 0.095984 12 1 0 -1.239500 -0.874894 -1.532983 13 1 0 0.471249 -1.263590 -1.955972 14 1 0 1.239500 0.874894 -1.532983 --------------------------------------------------------------------- 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.277114658006E-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 -0.000075767 -0.000046877 0.000011560 2 6 0.000034707 -0.000010554 -0.000037792 3 6 -0.000009987 0.000012419 0.000016802 4 6 0.000000778 -0.000019759 0.000012051 5 6 -0.000009436 0.000030697 -0.000041387 6 6 0.000049684 0.000026087 0.000070162 7 1 0.000016196 0.000014329 -0.000012041 8 1 0.000000992 0.000009961 0.000000878 9 1 -0.000000364 0.000002934 0.000003111 10 1 -0.000000993 -0.000004016 0.000001142 11 1 0.000000088 -0.000009101 -0.000004261 12 1 -0.000013206 -0.000004921 -0.000003432 13 1 -0.000004785 -0.000005233 -0.000023714 14 1 0.000012092 0.000004034 0.000006920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075767 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=-1.74679532D-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 5.48D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R2 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R3 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R4 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R5 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R6 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R7 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R8 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R9 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R10 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R11 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R12 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 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 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A2 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A3 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A4 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A5 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A6 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A7 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A8 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A9 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 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 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A14 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A15 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A16 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A17 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A18 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A21 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A22 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A23 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D2 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D3 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D4 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D5 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D6 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D7 -0.44078 0.00002 0.00453 0.00038 0.00491 -0.43587 D8 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D9 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D10 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D11 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D12 1.55558 0.00000 0.00489 -0.00004 0.00485 1.56043 D13 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D14 -2.50109 0.00000 0.00491 0.00018 0.00509 -2.49600 D15 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D16 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D17 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D18 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D19 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D20 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D21 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D22 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D23 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 D24 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D25 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D26 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D27 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D28 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D29 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D30 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D31 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D32 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D33 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007944 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 0.915303 0.802657 0.980912 2 6 0 1.119116 0.492075 -0.455165 3 6 0 1.459643 1.428802 -1.354962 4 6 0 1.609727 2.813806 -0.954709 5 6 0 1.268042 3.206743 0.282992 6 6 0 0.693711 2.275903 1.284989 7 1 0 0.038894 0.216034 1.368077 8 1 0 1.006658 -0.565559 -0.736917 9 1 0 1.633953 1.184450 -2.412954 10 1 0 2.010749 3.516756 -1.699344 11 1 0 1.367802 4.254255 0.604532 12 1 0 -0.411569 2.481654 1.348585 13 1 0 1.123559 2.506571 2.296987 14 1 0 1.821402 0.438139 1.541387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.478845 1.342778 0.000000 4 C 2.876382 2.425011 1.449471 0.000000 5 C 2.528072 2.817175 2.425011 1.342778 0.000000 6 C 1.520533 2.528072 2.876382 2.478845 1.483346 7 H 1.123440 2.137122 3.302163 3.822470 3.410653 8 H 2.198021 1.100283 2.136505 3.439657 3.916478 9 H 3.490064 2.139481 1.099744 2.186748 3.389939 10 H 3.968640 3.389939 2.186748 1.099744 2.139481 11 H 3.501421 3.916478 3.439657 2.136505 1.100283 12 H 2.171360 3.091105 3.452405 3.082389 2.117152 13 H 2.163042 3.410653 3.822470 3.302163 2.137122 14 H 1.126064 2.117152 3.082389 3.452405 3.091105 6 7 8 9 10 6 C 0.000000 7 H 2.163042 0.000000 8 H 3.501421 2.445089 0.000000 9 H 3.968640 4.216425 2.503024 0.000000 10 H 3.490064 4.918541 4.312744 2.467968 0.000000 11 H 2.198021 4.319286 5.016027 4.312744 2.503024 12 H 1.126064 2.310050 3.955527 4.473932 4.028515 13 H 1.123440 2.699247 4.319286 4.918541 4.216425 14 H 2.171360 1.804634 2.619521 4.028515 4.473932 11 12 13 14 11 H 0.000000 12 H 2.619521 0.000000 13 H 2.445089 1.804634 0.000000 14 H 3.955527 3.033032 2.310050 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 0.170798 0.740833 -1.198776 2 6 0 0.025470 1.408357 0.117889 3 6 0 -0.025470 0.724288 1.272231 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 -1.408357 0.117889 6 6 0 -0.170798 -0.740833 -1.198776 7 1 0 -0.476304 1.262782 -1.954385 8 1 0 -0.004988 2.508008 0.096402 9 1 0 -0.107287 1.229311 2.245727 10 1 0 0.107287 -1.229311 2.245727 11 1 0 0.004988 -2.508008 0.096402 12 1 0 -1.236442 -0.878085 -1.535802 13 1 0 0.476304 -1.262782 -1.954385 14 1 0 1.236442 0.878085 -1.535802 --------------------------------------------------------------------- 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 131.7332234759 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\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohexadiene_am1_opt.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) = 0.277112874266E-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 -0.000011315 -0.000004721 -0.000008833 2 6 -0.000004217 -0.000005876 -0.000001976 3 6 0.000003668 -0.000010685 0.000003268 4 6 -0.000006303 0.000008584 0.000004988 5 6 0.000003744 0.000005499 0.000003459 6 6 0.000013515 0.000006475 0.000001940 7 1 0.000008897 0.000003296 -0.000004932 8 1 0.000001993 0.000003903 0.000003528 9 1 -0.000001347 0.000002202 0.000000940 10 1 0.000000903 -0.000002555 0.000000448 11 1 -0.000003032 -0.000004731 -0.000000272 12 1 -0.000007520 0.000004596 0.000003011 13 1 -0.000004185 0.000000459 -0.000009830 14 1 0.000005199 -0.000006446 0.000004261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013515 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=-1.76542385D-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 1.17D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R2 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R3 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R4 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R7 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R8 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R9 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R10 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R11 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R12 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 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 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A2 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A3 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A4 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A5 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A6 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A7 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A8 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A9 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 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 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A14 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A15 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A16 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A17 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A18 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A21 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A22 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A23 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D2 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D3 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D4 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D5 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D6 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D7 -0.43587 0.00000 0.00072 0.00007 0.00079 -0.43508 D8 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D9 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D10 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D11 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D12 1.56043 0.00000 0.00080 0.00003 0.00083 1.56126 D13 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D14 -2.49600 0.00000 0.00080 0.00009 0.00089 -2.49511 D15 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D16 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D17 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D18 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D19 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D20 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D21 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D22 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D23 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 D24 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D25 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D26 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D27 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D28 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D29 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D30 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D31 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D32 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D33 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5205 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1234 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1003 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6138 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3598 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.6697 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8639 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.3521 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.6883 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5156 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.7937 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.6608 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5171 -DE/DX = 0.0 ! ! A11 A(2,3,9) 121.9957 -DE/DX = 0.0 ! ! A12 A(4,3,9) 117.4872 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5171 -DE/DX = 0.0 ! ! A14 A(3,4,10) 117.4872 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.9957 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5156 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.6608 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7937 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3521 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.8639 -DE/DX = 0.0 ! ! A22 A(5,6,12) 107.6697 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.3598 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6883 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 18.0674 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -163.8941 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 140.6097 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -41.3519 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -103.8353 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) 74.2032 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -24.9734 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 96.0081 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -147.7835 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -147.7835 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -26.8021 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 89.4063 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 96.0081 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) -143.0105 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) -26.8021 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6591 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 178.3906 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -179.5841 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.4656 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -7.4298 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 172.5227 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 172.5227 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -7.5248 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -1.6591 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -179.5841 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 178.3906 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 0.4656 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 18.0674 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -103.8353 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 140.6097 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -163.8941 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 74.2032 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) -41.3519 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915303 0.802657 0.980912 2 6 0 1.119116 0.492075 -0.455165 3 6 0 1.459643 1.428802 -1.354962 4 6 0 1.609727 2.813806 -0.954709 5 6 0 1.268042 3.206743 0.282992 6 6 0 0.693711 2.275903 1.284989 7 1 0 0.038894 0.216034 1.368077 8 1 0 1.006658 -0.565559 -0.736917 9 1 0 1.633953 1.184450 -2.412954 10 1 0 2.010749 3.516756 -1.699344 11 1 0 1.367802 4.254255 0.604532 12 1 0 -0.411569 2.481654 1.348585 13 1 0 1.123559 2.506571 2.296987 14 1 0 1.821402 0.438139 1.541387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.478845 1.342778 0.000000 4 C 2.876382 2.425011 1.449471 0.000000 5 C 2.528072 2.817175 2.425011 1.342778 0.000000 6 C 1.520533 2.528072 2.876382 2.478845 1.483346 7 H 1.123440 2.137122 3.302163 3.822470 3.410653 8 H 2.198021 1.100283 2.136505 3.439657 3.916478 9 H 3.490064 2.139481 1.099744 2.186748 3.389939 10 H 3.968640 3.389939 2.186748 1.099744 2.139481 11 H 3.501421 3.916478 3.439657 2.136505 1.100283 12 H 2.171360 3.091105 3.452405 3.082389 2.117152 13 H 2.163042 3.410653 3.822470 3.302163 2.137122 14 H 1.126064 2.117152 3.082389 3.452405 3.091105 6 7 8 9 10 6 C 0.000000 7 H 2.163042 0.000000 8 H 3.501421 2.445089 0.000000 9 H 3.968640 4.216425 2.503024 0.000000 10 H 3.490064 4.918541 4.312744 2.467968 0.000000 11 H 2.198021 4.319286 5.016027 4.312744 2.503024 12 H 1.126064 2.310050 3.955527 4.473932 4.028515 13 H 1.123440 2.699247 4.319286 4.918541 4.216425 14 H 2.171360 1.804634 2.619521 4.028515 4.473932 11 12 13 14 11 H 0.000000 12 H 2.619521 0.000000 13 H 2.445089 1.804634 0.000000 14 H 3.955527 3.033032 2.310050 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 0.170798 0.740833 -1.198776 2 6 0 0.025470 1.408357 0.117889 3 6 0 -0.025470 0.724288 1.272231 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 -1.408357 0.117889 6 6 0 -0.170798 -0.740833 -1.198776 7 1 0 -0.476304 1.262782 -1.954385 8 1 0 -0.004988 2.508008 0.096402 9 1 0 -0.107287 1.229311 2.245727 10 1 0 0.107287 -1.229311 2.245727 11 1 0 0.004988 -2.508008 0.096402 12 1 0 -1.236442 -0.878085 -1.535802 13 1 0 0.476304 -1.262782 -1.954385 14 1 0 1.236442 0.878085 -1.535802 --------------------------------------------------------------------- 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 4.129151 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 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140047 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154915 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913747 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872727 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.129151 2 C -0.154915 3 C -0.140047 4 C -0.140047 5 C -0.154915 6 C -0.129151 7 H 0.086253 8 H 0.122766 9 H 0.127273 10 H 0.127273 11 H 0.122766 12 H 0.087821 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044923 2 C -0.032150 3 C -0.012773 4 C -0.012773 5 C -0.032150 6 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= 1.317332234759D+02 E-N=-2.214851797358D+02 KE=-2.018625443014D+01 Symmetry A KE=-1.162023761360D+01 Symmetry B KE=-8.566016816539D+00 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C6H8|RMT13|16-Oct-2015|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,0.9153032851, 0.8026567283,0.9809117753|C,1.119115588,0.4920750275,-0.455164656|C,1. 4596429845,1.4288019987,-1.3549624329|C,1.6097267427,2.8138063859,-0.9 547091033|C,1.2680423828,3.2067427898,0.2829924546|C,0.6937108465,2.27 59031181,1.2849888399|H,0.0388935869,0.2160340707,1.3680773312|H,1.006 6579132,-0.565559346,-0.7369174741|H,1.6339527735,1.1844498595,-2.4129 53742|H,2.0107493465,3.5167556179,-1.6993437311|H,1.3678017405,4.25425 53426,0.6045315182|H,-0.4115687438,2.4816540669,1.3485849645|H,1.12355 85582,2.5065714935,2.2969870191|H,1.8214020251,0.4381388474,1.54138718 12||Version=EM64W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=3.353e-009|RM SF=5.620e-006|Dipole=-0.0501439,-0.0399696,0.1571102|PG=C02 [X(C6H8)]| |@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:18:18 2015.